molds-0.3.1/ 0000755 0001750 0001750 00000000000 12423226357 012107 5 ustar mbanck mbanck molds-0.3.1/doc/ 0000755 0001750 0001750 00000000000 12423226355 012652 5 ustar mbanck mbanck molds-0.3.1/doc/release_notes.txt 0000644 0001750 0001750 00000007231 12423226355 016246 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
**************************************************************************
Version 0.3.0 2013/Dec/20
**************************************************************************
- MPI parallelization with OpneMPI or IntelMPI
Thus, MolDS is hybrid(openMP/MPI) parallelized.
(Unfortunately, some modules are not tuned well)
- Many tunings which improves speed.
- ZINDO/S paremeters for sulpher are changed to identical ones with ORCA2.8
- Mulliken population in excited states
- Unpaired electron population
- Geometry optimization (GEDIIS)
- Using CBLAS and LAPACKE
- Showing backtrace for errors
- Binary name is changed to "molds" from "MolDS.out"
- Release notes (This document)
- Bug fix and etc.
**************************************************************************
Version 0.2.0 2012/Nov/30
**************************************************************************
- Semiempirical Methods (HF and CIS):
AM1-D | H, C, N, O, and S
PM3-D | H, C, N, O, and S
- Van der Waals corrections
- Dipole moments
- Transition dipole moments
- Geometry optimization (conjugate gradient, steepest descent, and BFGS.)
- Frequencies(analytical second derivatives)
- Drawing hole or electron population in excited states
- Exciton energies
- Canonical MC
- Adiabatic RPMD
- Suport for GCC and INTEL compiler
- Memory(heap) limitation
- Rotation of a molecule
- Translation of a molecule
- Principal axes of a molecule
- Using BLAS
- Print level control (but, only developers can use it)
- Bug fix and etc...
**************************************************************************
Version 0.1.0 2011/Dec/31
**************************************************************************
- Semiempirical Methods (HF and CIS)
CIS is not implemented for CNDO2 and INDO
CNDO2 | H, Li, C, N, O, and S
INDO | H, Li, C, N, and O
ZINDO/S | H, C, N, O, and S
MNDO | H, C, N, O, and S
AM1 | H, C, N, O, and S
PM3 | H, C, N, O, and S
PM3/PDDG | H, C, N, O, and S
- Drowing Molecular Orbital
- Molecular dynamics simulations
- Using LAPACK
- Suport for INTEL compiler
- Bug fix and etc.
molds-0.3.1/doc/README.txt 0000644 0001750 0001750 00000077335 12423226354 014366 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// Copyright (C) 2012-2012 Katsuhiko Nishimra //
// Copyright (C) 2013-2013 Michihiro Okuyama //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
==============================================================================
MolDS ("Mol"ecular "D"ynamics "S"imulation package) ver. 0.3.1
Developers: Mikiya Fujii, Ph.D.(project lead), Katsuhiko Nishimra, and Michihiro Okuyama, Ph.D..
Other contributors: Michael Banck
Questions and bug reports: molds-dev@lists.sourceforge.jp
==============================================================================
REQUIREMENTS:
-Compilers:
MolDS requires c++ mpi compiler (e.g. Intel MPI or Open MPI)
that is wrapping Intel (icpc with MKL) or GNU (g++) c++ compiler.
Valid versions of the mpi compilers are Intel MPI 4.0.2, Open MPI 1.4.5, or later.
Valid versions of the wrapped c++ compilers are icpc 12.0.4(MkL 10.3 update 4),
g++ 4.4, or later because the MolDS is implemented with openMP 3.0.
-Boost C++ Libraries
Boost C++ Libraries builded with MPI is needed.
To get and install the Boost, see the HP:.
The version of the boost would be no problem if 1.46.0 or later is used.
Especially, the Boost should be builded with MPI
because MolDS needs boost_mpi-library(i.e. -lboost_mpi).
An example of manually building of the boost 1.48.0 by M.F. is shown in:
http://d.hatena.ne.jp/futofuji/20120320/p2
-Linear Algebra Packages (i.e. BLAS and LAPACK)
MolDS needs a linear algebra package. In the current implementation of MolDS,
MKL (Intel's Math Kernel Library) or OpenBLAS is assumed as the linear algebra package
for the Intel or GNU compilers, respectively.
See also the section of compilers about the version of the MKL.
To get and install the OpenBLAS-libraries, see the HP:.
The version of the OpenBLAS would be no problem if 0.2.5 or later is used.
Note that "USE_OPENMP = 1" should be set for the installation of the opneBLAS.
Furthermore, "BINARY = 64" and "INTERFACE64 = 1" are also needed
when you install the OpenBLAS into 64-bits machines.
An example of manually building of the openBLAS 0.2.5 by M.F. is shown in:
http://d.hatena.ne.jp/futofuji/20130627/p1
==============================================================================
COMPILE:
GNUMake is used to compile the MolDS in the "src" directory of the MolDS package.
MolDS officially suport the following three cases.
Case i) The Intel mpi compiler (mpiicpc) wrapping the Intel c++ compiler (icpc)
Change the "BOOST_TOP_DIR" in Makefile to the top directory of the
Boost C++ Libraries in your systems.
To compile MolDS on 32 bits machine,
$ make INTEL=32
To compile MolDS on 64 bits machine,
$ make INTEL=64
Case ii) The openMPI compiler (mpicxx) wrapping the Intel c++ compiler (icpc)
Change the "BOOST_TOP_DIR" in Makefile to the top directory of the
Boost C++ Libraries in your systems.
To compile MolDS on 32 bits machine,
$ make INTEL=32 CC=mpicxx
To compile MolDS on 64 bits machine,
$ make INTEL=64 CC=mpicxx
Case iii) The openMPI compiler (mpicxx) wrapping the GNU c++ compiler (g++):
Change the "BOOST_TOP_DIR" in "Makefile_GNU" to the top directory of the
Boost C++ Libraries in your systems.
Change the "OPENBLAS_TOP_DIR" in "Makefile_GNU" to the top directory of the
OpneBLAS in your systems.
Then, just type:
$ make -f Makefile_GNU
For all case, the compile succeeded if you could fine "molds" in the "src" directory.
If you want to clean the compilation, type
$ make clean
If you want to compile MolDS in debug-mode,
-g, -rdynamic(for function names in backtrace) and -DMOLDS_DBG should be added to CFLAGS,
namely, hit the following command:
$ make CFLAGS="-O0 -g -rdynamic -DMOLDS_DBG"
==============================================================================
CARRY OUT MolDS:
After the compile, in the "src" directory,
For the calculations with single process:
$ ./molds < input.in
or
$ ./molds input.in
For the calculations with muliple threads, type
$ export OMP_NUM_THREADS=n1
$ ./molds input.in
, where n1 is the number of threads.
For the calculations with multiple processes by MPI:
$ mpirun -np n2 molds input.in
, where n2 after the "-np" is the number of process.
For the calculations with muliple threads and muliple processes, type
$ export OMP_NUM_THREADS=n1
$ mpirun -np n2 molds input.in
, where n1 is the number of cores of each node and n2 is the number of nodes.
In the multiple processes calculations, process-0 can only output results.
If you want to get all output from the all processes,
-DMOLDS_DBG should be added to CFLAGS at the compilation.
Then, make only one process on each node and output results to
node unique file (e.g. local file system of each node.),
namely,
$ make CFLAGS="-DMOLDS_DBG"
$ export OMP_NUM_THREADS=n1
$ mpirun -np n2 molds input.in > /localFileSyste/output.dat
, where n1 is the number of cores of each node and n2 is the number of nodes.
==============================================================================
SAMPLE and TEST
See sample files in "test" directory or
"http://sourceforge.jp/projects/molds/scm/svn/tree/head/trunk/test/"
In the "test" directory, *.in files are input files, then *.dat files are
associated output files. To execute all test cases, carry out below ruby-script
in the "test" directory. This script will finished in a few minutes with big
output(a few thausands lines).
$ ruby Test_Of_MolDS.rb
To execute some specific test cases, carry out below ruby-script with the test names you want.
When the test names are specifed, ".in" and ".dat" in the arguments will be ignored.
$ ruby Test_Of_MolDS.rb test1.in test2.dat test3 ...
Note that this test script needs at least 4 cores.
==============================================================================
CAPABILITIES:
-Electronic state and molecular dynamics
| HF | CIS | MD(gs) | MD(es) | MC(gs) | MC(es) | RPMD(gs) | RPMD(es) | Optimize(gs) | Optimize(es) | Frequencies(gs) |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
CNDO2 | OK | -- | -- | -- | OK | -- | -- | -- | -- | -- | -- |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
INDO | OK | -- | -- | -- | OK | -- | -- | -- | -- | -- | -- |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
ZINDO/S | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | -- |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
MNDO | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
AM1 | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
AM1-D | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
PM3 | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
PM3-D | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK |
---------|-----|-----|--------|--------|--------|--------|----------|----------|--------------|--------------|-----------------|
PM3/PDDG | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK | OK |
"OK", "Sch", and "--" mean available, shceduled, and non-scheduled methods, respectively.
"gs" and "es" mean ground and excited states, respectively.
i.e., MD(gs) and MD(es) mean Born-Oppenheimer Molecular Dynamics on ground and excited states, respectively.
-Elements
CNDO2 | H, Li, C, N, O, and S
INDO | H, Li, C, N, and O
ZINDO/S | H, C, N, O, and S
MNDO | H, C, N, O, and S
AM1 | H, C, N, O, and S
AM1-D | H, C, N, O, and S
PM3 | H, C, N, O, and S
PM3-D | H, C, N, O, and S
PM3/PDDG | H, C, N, O, and S
-Parallelization
Open MP parallelization: everywhere in MolDS
MPI parallelization: CIS is only parallelized with MPI.
==============================================================================
HOW TO WRITE INPUT:
"hoge-directive" means line block stating "hoge" and ending "hoge_end" in input files.
Uppercase and lowercase letters are treated as identical in input files.
Lines starting with "//" or "#" in input-files are treated as comments.
Write "cndo/2", "indo", "zindo/s", "mndo", "am1", "am1-d",
"pm3", "pm3-d", or "pm3/pddg" in theory-directive.
This theory-directive indicate a electronic structure theory used in your simulations.
MNDO only supports (can calculate) Heats of formation.
E.g.
THEORY
indo
THEORY_END
Write SCF-directive. In the SCF-directive, settings(options) of SCF should be written.
E.g.
SCF
(options)
SCf_END
-options
Write below options in SCF-directive.
"max_iter", "rms_density", "damping_thresh", "damping_weight",
"diis_num_error_vect", "diis_start_error", "diis_end_error",
"vdW", "vdW_s6", and "vdW_d" are prepared as options.
SCF module outputs also the dipole moment arrond the center of cores of the molecule.
To calculate the dipole moment, STO-6G [DY_1977] is used.
The default value of the "max_iter" is 100.
The default value of the "rms_density" is 10**(-8.0).
The default value of the "damping_thresh" is 1.
The default value of the "damping_weight" is 0.8.
The default value of the "diis_num_error_vect" is 5.
The default value of the "diis_start_error" is 0.01.
The default value of the "diis_end_error" is 10**(-8.0).
"vdW" should be set as "yes" or "no".
When "yes" is set, Grimmes's empirical van der Waals correction([G_2004]) is applied.
Note that this empirical van der Waals correction is applied to the semiempirical theories
of which semiempirical parameters are not modified.
If user wants to use PM3-D or AM1-D of which semiempirical parameters are modified to be suite for vdW,
set theory-directive as "PM3-D" or "AM1-D".
When PM3-D or AM1-D is used, users do not need to set "vdW", "vdW_s6", and "vdW_d".
Generally, PM3-D and AM1-D are recommended for noncovalent complexes
than naitive PM3 and AM1 with this empirical vdW, respectively.
The default value of the "vdW" with the theories except for PM3-D and AM1-D is "no".
For PM3-D and AM1-D, this "vdW" is always "yes" whethere user sets or not.
"vdW_s6" is a scaling factor in the Grimme's van der Waals correction([G_2004]).
The default value of the "vdW_s6" is 1.4.
For PM3-D and AM1-D, this "vdW_s6" is forced to be set as 1.4.
"vdW_d" is a damping factor in the Grimme's van der Waals correction([G_2004]).
The default value of the "vdW_d" is 23.0.
For PM3-D and AM1-D, this "vdW_s6" is forced to be set as 23.0.
E.g.
SCF
max_iter 200
rms_density 0.00000001
damping_thresh 0.1
damping_weight 0.7
diis_num_error_vect 6
diis_start_error 0.01
diis_end_error 0.00000001
vdW yes
vdW_s6 0.75
vdW_d 30
SCF_END
To set geometry of the system calculated by MolDS should be written in geometry-directive.
Each line inside the geometry-directive indicates each atom of the system.
Namely, each line should containe one character and three doubles.
The character indicates atomtype and three doubles indicate the cartesian coordinates of
each atom in angstrom unit.
GEOMETRY
C -0.1000 0.1000 0.0000
C 1.6938 0.0000 -0.1000
H -0.381 1.1411 0.0000
H -0.2681 -0.5205 -0.9016
H -0.3681 -0.4725 0.8016
H 1.9519 0.5200 -0.9007
H 1.8519 0.5300 0.8007
H 1.7519 -1.0401 -0.1000
GEOMETRY_END
For settings of memory usage, write options in memory-directive.
E.g.
MEMORY
(options)
MEMORY_END
-options
"limit_heap" is only prepared. Note that this limitation is not
the exact limitation of heap usage. Please consider this option as a rough limitation.
The value of this option should be written with the MByte unit.
The default value is 256[MB].
E.g.
MEMORY
limit_heap 512
MEMORY_END
write MO plot directive.
E.g.
MOPLOT
(options)
MOPLOT_END
-options
"mo", "grid_number", "frame_length", and "file_prefix" are prepared.
"mo" is index of the molcular orbital. mo=0 means the lowest energy MO.
The default value of the "mo" is not set.
"grid_number" is the grid number of the frame in xyz-coordinates.
The default values are 25, 25, and 25 for x, y, and z coordinates, respectively.
"frame_length" is the length of the frame of each coordinate.
The default values are 10, 10, and 10[angst.] for x, y, and z coordinates.
"file_prefix" is a prefix of the file name to which the MO is written.
The default values is "MO_".
E.g.
MOPLOT
mo 5
mo 8
grid_number 30 30 30
frame_length 10 10 10
file_prefix MOPlot_
MOPLOT_END
write frequencies-directive. Note taht not only the frequencies but also the normal modes are calculated.
E.g.
FREQUENCIES
(options)
FREQUENCIES_END
-options
"electronic_state" is only prepared.
"electronic_state" is index of the electronic state used for calculating the normal modes.
electronic_state=0 means the electronic ground state.
electronic_state=1 means, then, first electornic excited state.
The default value of the "electronic_state" is 0.
E.g.
FREQUENCIES
electronic_state 0
FREQUENCIES_END
Write CIS-directive.
E.g.
CIS
(options)
CIS_END
-options
"davidson", "active_occ", "active_vir", "max_iter", "max_dim", "norm_tol",
"nstates", "exciton_energies", "all_transition_dipole_moments",
"mulliken", "unpaired_electron_population", and "num_print_coefficients" are prepared as options.
"davidson" should be set as "yes" or "no".
The default value of the "davidson" is "yes".
"active_occ" ("active_vir") is set to the number of occupied (virtual) orbitals
if user set "active_occ" ("active_vir") to be greater than
the number of occupied (virtual) orbitals.
The default value of the "active_occ" is 10. The default value of the "active_vir" is 10.
"nstates" means the number of the target electronic excited stetes.
"nstates" is valid for the Davidson algorithm only,
hence "nstates" is set to "active_occ*active_vir"
in direct CIS algorithm (without the Davidson algorithem).
The default value of the "nstates" is 5 for the Davidson algorithem.
"max_iter" is valid for the Davidson algorithm only.
This option means the number of times of the maximum Davidson roop.
The default value of the "max_iter" is 100.
"max_dim" is valid for the Davidson algorithm only.
This option means the number of slater determinans used by expansion of the excited states.
Note that Hartree-Fock state (groudn state) is not included in the "max_dim".
The default value of the "max_dim" is 100.
"norm_tol" is valid for the Davidson algorithm only.
This option means the max tolerance for the norm of the residual vectors.
The default value of the "norm_tol" is 10**(-6.0).
"exciton_energies" should be set as "yes" or "no".
In the case "yes" is set, free exciton and exciton biding energies are calculated
for each excited states.
The default value of the "exciton_energies" is "no".
"all_transition_dipole_moments" should be set as "yes" or "no".
The default value of the "all_transition_dipole" is "no".
If user set this "all_transition_dipole" as "yes", all transition dipole moments
including between excited states would be calculated.
Otherwise "no", transition dipole moments from ground state to each excited state are calculated.
"mulliken" is a option of mulliken popultaion analysis of the excited state.
When "mulliken x" is included in CIS-directive, the mulliken popultaion of xth excited state is calculated.
Multiple indication of these mulliken options is possible.
Note that "mulliken 0" is ignored because 0th excited state is the ground state.
Default setting of this "mulliken" option is nothing.
"unpaired_electron_population" is a option of unpaired electron population(UEP) analysis of the excited state.
When "unpaired electron population yes" and "mulliken x" are included in CIS-directive,
the UEP of xth excited state is calculated.
By multiple indication of these mulliken option, the UEP on multiple excited states are possible.
Note that the UEP on ground state is ignored.
Default setting is "unpaired_electron_population" option is nothing.
"num_print_coefficients" is a number of the coefficients of CIS-eigenvector shown in output.
The default value of the "num_print_coefficients" is 1.
E.g.
CIS
davidson no
active_occ 2
active_vir 2
nstates 1000
max_iter 100
max_dim 100
norm_tol 0.000001
mulliken 1
mulliken 2
unpaired_electron_population yes
CIS_END
Write hole plot directive for the output of the density of the hole.
Note that this hole plot is valid only when CIS is required.
E.g.
HOlEPLOT
(options)
HOLEPLOT_END
-options
"electronic_state", "grid_number", "frame_length", and "file_prefix" are prepared.
"electronic_state" is index of the electronic state.
electronic_state=0 means the electronic ground state.
electronic_state=1 means, then, first electornic excited state.
The default value of the "hole" is not set.
"grid_number" is the grid number of the frame in xyz-coordinates.
The default values are 25, 25, and 25 for x, y, and z coordinates, respectively.
"frame_length" is the length of the frame of each coordinate.
The default values are 10, 10, and 10[angst.] for x, y, and z coordinates.
"file_prefix" is a prefix of the file name to which the density of the hole is written.
The default values is "hole_".
E.g.
HOLEPLOT
electronic_state 5
electronic_state 8
grid_number 30 30 30
frame_length 10 10 10
file_prefix HOLEPlot_
HOLEPLOT_END
Write particle plot directive for the output of the density of
the particle which lives avobe Fermi's sea.
Note that this plot is valid only when CIS is required.
E.g.
PARTICLEPLOT
(options)
PARTICLEPLOT_END
-options
"electronic_state", "grid_number", "frame_length", and "file_prefix" are prepared.
"electronic_state" is index of the electronic state.
electronic_state=0 means the electronic ground state.
electronic_state=1 means, then, first electornic excited state.
The default value of the "hole" is not set.
"grid_number" is the grid number of the frame in xyz-coordinates.
The default values are 25, 25, and 25 for x, y, and z coordinates, respectively.
"frame_length" is the length of the frame of each coordinate.
The default values are 10, 10, and 10[angst.] for x, y, and z coordinates.
"file_prefix" is a prefix of the file name to which the density of the particle is written.
The default values is "particle_".
E.g.
PARTICLEPLOT
electronic_state 5
electronic_state 8
grid_number 30 30 30
frame_length 10 10 10
file_prefix HOLEPlot_
PARTICLEPLOT_END
Write optimization-directive. This module uses line search and steepest descent algorythms.
In the early stage the line search algorythm is used,
then the algorythm used in this module is switched to steepest descent algorythm.
Note that ZINDO/S is not suitable for geometry optimizations.
E.g.
OPTIMIZATION
(options)
OPTIMIZATION_END
-options
"method", "total_steps", "electronic_state", "max_gradient", "rms_gradient",
"dt", "initial_trust_radius" and "max_norm_step" are prepared as options.
"method" should be set as "conjugate_gradient", "steepest_descent", "bfgs" or "gediis".
The default of the "method" is conjugate gradient.
"electronic_state" means the electronic eigenstate
on which the system runs.
The default value of the "electronic_state" is 0. That is,
electronic ground state is default.
"line_search_times" means the times of line-search trials.
The default value of the "line_search_times" is 50.
This parameter have no effect if method is "bfgs" or "gediis".
"steep_step" means the number of steps of the steepest descent.
The default value of the "steep_step" is 50.
"max_gradient" and "rms_gradient" are threshold of the steepest descent.
The "max_gradient" and "rms_gradient" means maximum and root-mean-squre of the gradient, respectively.
The default value of the "max_gradient" is 0.00045.
The default value of the "rms_gradient" is 0.00030.
"dt" is initial fictious time steps for the steepest descent algorythms.
The default value of the "dt" is 50[fs].
This parameter have no effect if method is "bfgs" or "gediis".
"initial_trust_radius" is an initial value for trust radius used by RFO step method.
The default value of the "initial_trust_radius" is 0.3.
This parameter have no effect if method is "steepest_descent" or "conjugate_gradient".
"max_norm_step" is the maximum value for trust radius used by RFO ssep method.
The default value of the "max_norm_step" is 0.3.
This parameter have no effect if method is "steepest_descent" or "conjugate_gradient".
E.g.
OPTIMIZATION
method steepest_descent
total_steps 50
electronic_state 0
max_gradient 0.00045
rms_gradient 0.00030
dt 50
OPTIMIZATION_END
Write MD-directive. Note that ZINDO/S is not suitable for molcular dynamics simulations.
E.g.
MD
(options)
MD_END
-options
"total_steps", "electronic_state",
and "dt" are prepared as options.
"electronic_state" means the electronic eigenstate
on which the system runs.
The default value of the "electronic_state" is 0. That is,
electronic ground state is default.
The default value of the "total_steps" is 10.
"dt" means the time width of molecular dynamics.
"dt" should be set in femto-second.
The default value of the "dt" is 0.1[fs].
E.g.
MD
total_steps 50
electronic_state 0
dt 0.05
MD_END
Write MC-directive. The canonical sampling is only implemented.
E.g.
MC
(options)
MC_END
-options
"total_steps", "electronic_state", "temperature", "seed"
and "step_width" are prepared as options.
The default value of the "total_steps" is 10.
"electronic_state" means the electronic eigenstate
on which the system walks.
The default value of the "electronic_state" is 0. That is,
electronic ground state is default.
"temperature" means the temperature in the MC sampling.
The default value of the "temeprture" is 300[K].
"seed" means the seed of the random-number-generator.
The random numbers are used during MC sampling.
Default seed is generated by the time.
When you want to carry out many time jobs with same condition,
"seed" should be set to an identic positive integer in each job.
"step_width" means the max absolute displacement (step) width of each Cartesian coordinate.
Namely, the actual displacement in the MC is in the range [-step_width, step_width).
"step_width" should be set in angstrom unit.
The default value of the "step_width" is 0.05[angstrom].
E.g.
MC
total_steps 50
electronic_state 0
step_width 0.08
seed 398
MC_END
Write RPMD-directive.
E.g.
RPMD
(options)
RPMD_END
-options
"total_steps", "electronic_state", "num_electonic_states", "temperature",
"num_beads", "seed", and "dt" are prepared as options.
The default value of the "total_steps" is 10.
"electronic_state" means the electronic eigenstate
on which the system walks.
The default value of the "electronic_state" is 0.
That is, electronic ground state is default.
"num_electronic_states" means the number of the electronic eigenstate used in RPMD simulation.
This option is used only for multisurface RPMD only.
For the single surface RPMD, this "num_electronic_states" is automatically set to 1.
The default value of the "num_electronic_states" is 1.
"temperature" means the temperature in the RPMD.
The default value of the "temeprture" is 300[K].
"num_beads" means the number of beads for the ring polymer.
The default value of the "num_beads" is 10.
"seed" means the seed of the random-number-generator.
The random numbers are used during initial condition sampling.
Default seed is generated by the time.
When you want to carry out many time jobs with same condition,
"seed" should be set to an identic positive integer in each job.
"dt" means the time width of molecular dynamics.
"dt" should be set in femto-second.
The default value of the "dt" is 0.1[fs].
E.g.
RPMD
total_steps 20
electronic_state 0
num_electronic_states 10
temperature 100
seed 398
num_beads 20
dt 0.5
RPMD_END
Write inertia-directive.
E.g.
INERTIA
(options)
INERTIA_END
-options
option is "origin" only for setting the origin of the inertia tensor.
options are written in inertia-directive in angstrom unit.
Center of mass is used as origin when the "origin" is not set.
E.g.
INERTIA
origin 1.2 2.3 3.4
INERTIA_END
Write rotate-directive.
E.g.
ROTATE
(options)
ROTATE_END
-options
"type", "origin", "axis", "angle" and "angles" are prepared as options.
These options are written in rotate-directive. Examples are shown below.
"type" indicates whether the rotating is carring out around a axis or acording to Euler angles.
The default value of the "type" is axis.
"origin" indicates the origin of the rotation in angstrom unit.
The default value of the "origin" is center of mass.
"axis" indicates a axis around which the rotation is carried out in angstrom unit.
The default value of the "axis" is z-axis.
This option is valid only for "type" set as axis.
"angle" indicates angle for the rotation around the "axis" in degree unit.
The default value of the "angle" is 0.
This option is valid only for "type" set as axis.
"angles" indicates Euler angles for the rotation in degree unit.
The default values of "angles" are 0, 0, and 0.
This option is valid only for "type" set as Euler angles.
E.g. for "type" set as axis
ROTATE
type axis
origin 1.0 2.0 3.0
axis 3.0 4.0 5.0
angle 30
ROTATE_END
E.g. for "type" set as Euler angles
ROTATE
type eular_angle
angles 15 25 35
ROTATE_END
Write translate-directive.
E.g.
TRANSLATE
(options)
TRANSLATE_END
-options
"difference" indicates difference for the translation in angstrom unit.
This option is written in translate-directive.
The default values are 0, 0, and 0.
E.g.
TRANSLATE
difference 12 30 45
TRANSLATE_END
molds-0.3.1/doc/refferences.txt 0000644 0001750 0001750 00000011733 12423226354 015706 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
[MN_1957] N. Mataga and K. Nishinoto, Z. Phys. Chem., 13, 140 (1957)
[PSS_1965] J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys., 43, S129 (1965)
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[DT_1977-3] M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4907 (1977)
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[DZHS_1985] M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985)
[DR_1986] M. J. S. Dewar and C. H. Reynolds, J. Comp. Chem. 7, 140 (1986)
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[MOPAC_1990] J. J. P. Stewart, J. Computer-Aided Molecular Design 4, 1 (1990)
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[EPW_1997] F. Eckert, P. Pulay and H. J. Werner, J. Comput. Chem. 18, 1473 (1997)
[PT_1997] S. Patchkovskii and W. Thiel, Theor. Chim. Acta 98, 1 (1997)
[BFB_1997] M. A. Blanco, M. Fl{\'o}rez, and M. Bermejo, J. Mol. Struct. 419, 19 (1997)
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[I_1998] IWANAMI-SHOTEN "IWANAMI RIKAGAKUJITEN", ISBN4-00-080090-6 (1988)
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molds-0.3.1/doc/Doxyfile 0000644 0001750 0001750 00000177651 12423226354 014400 0 ustar mbanck mbanck # Doxyfile 1.6.3
# This file describes the settings to be used by the documentation system
# doxygen (www.doxygen.org) for a project
#
# All text after a hash (#) is considered a comment and will be ignored
# The format is:
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DOXYFILE_ENCODING = UTF-8
# The PROJECT_NAME tag is a single word (or a sequence of words surrounded
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PROJECT_NAME = MolDS
# The PROJECT_NUMBER tag can be used to enter a project or revision number.
# This could be handy for archiving the generated documentation or
# if some version control system is used.
PROJECT_NUMBER = 0.3.0
# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute)
# base path where the generated documentation will be put.
# If a relative path is entered, it will be relative to the location
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OUTPUT_DIRECTORY = ./
# If the CREATE_SUBDIRS tag is set to YES, then doxygen will create
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# Enabling this option can be useful when feeding doxygen a huge amount of
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# otherwise cause performance problems for the file system.
CREATE_SUBDIRS = YES
# The OUTPUT_LANGUAGE tag is used to specify the language in which all
# documentation generated by doxygen is written. Doxygen will use this
# information to generate all constant output in the proper language.
# The default language is English, other supported languages are:
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# Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English
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OUTPUT_LANGUAGE = English
# If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will
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# Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the
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# This tag implements a quasi-intelligent brief description abbreviator
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STRIP_FROM_PATH =
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# rather than with sharp brackets.
FORCE_LOCAL_INCLUDES = NO
# If the INLINE_INFO tag is set to YES (the default) then a tag [inline]
# is inserted in the documentation for inline members.
INLINE_INFO = YES
# If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen
# will sort the (detailed) documentation of file and class members
# alphabetically by member name. If set to NO the members will appear in
# declaration order.
SORT_MEMBER_DOCS = NO
# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the
# brief documentation of file, namespace and class members alphabetically
# by member name. If set to NO (the default) the members will appear in
# declaration order.
SORT_BRIEF_DOCS = NO
# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort
# the (brief and detailed) documentation of class members so that
# constructors and destructors are listed first.
# If set to NO (the default) the constructors will appear in the
# respective orders defined by SORT_MEMBER_DOCS and SORT_BRIEF_DOCS.
# This tag will be ignored for brief docs
# if SORT_BRIEF_DOCS is set to NO and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO.
SORT_MEMBERS_CTORS_1ST = NO
# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the
# hierarchy of group names into alphabetical order. If set to NO (the default)
# the group names will appear in their defined order.
SORT_GROUP_NAMES = NO
# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be
# sorted by fully-qualified names, including namespaces. If set to
# NO (the default), the class list will be sorted only by class name,
# not including the namespace part.
# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
# Note: This option applies only to the class list, not to the
# alphabetical list.
SORT_BY_SCOPE_NAME = NO
# The GENERATE_TODOLIST tag can be used to enable (YES) or
# disable (NO) the todo list. This list is created by putting \todo
# commands in the documentation.
GENERATE_TODOLIST = YES
# The GENERATE_TESTLIST tag can be used to enable (YES) or
# disable (NO) the test list. This list is created by putting \test
# commands in the documentation.
GENERATE_TESTLIST = YES
# The GENERATE_BUGLIST tag can be used to enable (YES) or
# disable (NO) the bug list. This list is created by putting \bug
# commands in the documentation.
GENERATE_BUGLIST = YES
# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or
# disable (NO) the deprecated list. This list is created by putting
# \deprecated commands in the documentation.
GENERATE_DEPRECATEDLIST= YES
# The ENABLED_SECTIONS tag can be used to enable conditional
# documentation sections, marked by \if sectionname ... \endif.
ENABLED_SECTIONS =
# The MAX_INITIALIZER_LINES tag determines the maximum number of lines
# the initial value of a variable or define consists of for it to appear in
# the documentation. If the initializer consists of more lines than specified
# here it will be hidden. Use a value of 0 to hide initializers completely.
# The appearance of the initializer of individual variables and defines in the
# documentation can be controlled using \showinitializer or \hideinitializer
# command in the documentation regardless of this setting.
MAX_INITIALIZER_LINES = 30
# Set the SHOW_USED_FILES tag to NO to disable the list of files generated
# at the bottom of the documentation of classes and structs. If set to YES the
# list will mention the files that were used to generate the documentation.
SHOW_USED_FILES = YES
# If the sources in your project are distributed over multiple directories
# then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy
# in the documentation. The default is NO.
SHOW_DIRECTORIES = YES
# Set the SHOW_FILES tag to NO to disable the generation of the Files page.
# This will remove the Files entry from the Quick Index and from the
# Folder Tree View (if specified). The default is YES.
SHOW_FILES = YES
# Set the SHOW_NAMESPACES tag to NO to disable the generation of the
# Namespaces page.
# This will remove the Namespaces entry from the Quick Index
# and from the Folder Tree View (if specified). The default is YES.
SHOW_NAMESPACES = YES
# The FILE_VERSION_FILTER tag can be used to specify a program or script that
# doxygen should invoke to get the current version for each file (typically from
# the version control system). Doxygen will invoke the program by executing (via
# popen()) the command , where is the value of
# the FILE_VERSION_FILTER tag, and is the name of an input file
# provided by doxygen. Whatever the program writes to standard output
# is used as the file version. See the manual for examples.
FILE_VERSION_FILTER =
# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed by
# doxygen. The layout file controls the global structure of the generated output files
# in an output format independent way. The create the layout file that represents
# doxygen's defaults, run doxygen with the -l option. You can optionally specify a
# file name after the option, if omitted DoxygenLayout.xml will be used as the name
# of the layout file.
LAYOUT_FILE =
#---------------------------------------------------------------------------
# configuration options related to warning and progress messages
#---------------------------------------------------------------------------
# The QUIET tag can be used to turn on/off the messages that are generated
# by doxygen. Possible values are YES and NO. If left blank NO is used.
QUIET = NO
# The WARNINGS tag can be used to turn on/off the warning messages that are
# generated by doxygen. Possible values are YES and NO. If left blank
# NO is used.
WARNINGS = YES
# If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings
# for undocumented members. If EXTRACT_ALL is set to YES then this flag will
# automatically be disabled.
WARN_IF_UNDOCUMENTED = YES
# If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for
# potential errors in the documentation, such as not documenting some
# parameters in a documented function, or documenting parameters that
# don't exist or using markup commands wrongly.
WARN_IF_DOC_ERROR = YES
# This WARN_NO_PARAMDOC option can be abled to get warnings for
# functions that are documented, but have no documentation for their parameters
# or return value. If set to NO (the default) doxygen will only warn about
# wrong or incomplete parameter documentation, but not about the absence of
# documentation.
WARN_NO_PARAMDOC = NO
# The WARN_FORMAT tag determines the format of the warning messages that
# doxygen can produce. The string should contain the $file, $line, and $text
# tags, which will be replaced by the file and line number from which the
# warning originated and the warning text. Optionally the format may contain
# $version, which will be replaced by the version of the file (if it could
# be obtained via FILE_VERSION_FILTER)
WARN_FORMAT = "$file:$line: $text"
# The WARN_LOGFILE tag can be used to specify a file to which warning
# and error messages should be written. If left blank the output is written
# to stderr.
WARN_LOGFILE =
#---------------------------------------------------------------------------
# configuration options related to the input files
#---------------------------------------------------------------------------
# The INPUT tag can be used to specify the files and/or directories that contain
# documented source files. You may enter file names like "myfile.cpp" or
# directories like "/usr/src/myproject". Separate the files or directories
# with spaces.
INPUT = ../src
# This tag can be used to specify the character encoding of the source files
# that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is
# also the default input encoding. Doxygen uses libiconv (or the iconv built
# into libc) for the transcoding. See http://www.gnu.org/software/libiconv for
# the list of possible encodings.
INPUT_ENCODING = UTF-8
# If the value of the INPUT tag contains directories, you can use the
# FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp
# and *.h) to filter out the source-files in the directories. If left
# blank the following patterns are tested:
# *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx
# *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.py *.f90
FILE_PATTERNS =
# The RECURSIVE tag can be used to turn specify whether or not subdirectories
# should be searched for input files as well. Possible values are YES and NO.
# If left blank NO is used.
RECURSIVE = YES
# The EXCLUDE tag can be used to specify files and/or directories that should
# excluded from the INPUT source files. This way you can easily exclude a
# subdirectory from a directory tree whose root is specified with the INPUT tag.
EXCLUDE =
# The EXCLUDE_SYMLINKS tag can be used select whether or not files or
# directories that are symbolic links (a Unix filesystem feature) are excluded
# from the input.
EXCLUDE_SYMLINKS = NO
# If the value of the INPUT tag contains directories, you can use the
# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
# certain files from those directories. Note that the wildcards are matched
# against the file with absolute path, so to exclude all test directories
# for example use the pattern */test/*
EXCLUDE_PATTERNS = */.svn/*
# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
# (namespaces, classes, functions, etc.) that should be excluded from the
# output. The symbol name can be a fully qualified name, a word, or if the
# wildcard * is used, a substring. Examples: ANamespace, AClass,
# AClass::ANamespace, ANamespace::*Test
EXCLUDE_SYMBOLS =
# The EXAMPLE_PATH tag can be used to specify one or more files or
# directories that contain example code fragments that are included (see
# the \include command).
EXAMPLE_PATH =
# If the value of the EXAMPLE_PATH tag contains directories, you can use the
# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp
# and *.h) to filter out the source-files in the directories. If left
# blank all files are included.
EXAMPLE_PATTERNS =
# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
# searched for input files to be used with the \include or \dontinclude
# commands irrespective of the value of the RECURSIVE tag.
# Possible values are YES and NO. If left blank NO is used.
EXAMPLE_RECURSIVE = NO
# The IMAGE_PATH tag can be used to specify one or more files or
# directories that contain image that are included in the documentation (see
# the \image command).
IMAGE_PATH =
# The INPUT_FILTER tag can be used to specify a program that doxygen should
# invoke to filter for each input file. Doxygen will invoke the filter program
# by executing (via popen()) the command , where
# is the value of the INPUT_FILTER tag, and is the name of an
# input file. Doxygen will then use the output that the filter program writes
# to standard output.
# If FILTER_PATTERNS is specified, this tag will be
# ignored.
INPUT_FILTER =
# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
# basis.
# Doxygen will compare the file name with each pattern and apply the
# filter if there is a match.
# The filters are a list of the form:
# pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further
# info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER
# is applied to all files.
FILTER_PATTERNS =
# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
# INPUT_FILTER) will be used to filter the input files when producing source
# files to browse (i.e. when SOURCE_BROWSER is set to YES).
FILTER_SOURCE_FILES = NO
#---------------------------------------------------------------------------
# configuration options related to source browsing
#---------------------------------------------------------------------------
# If the SOURCE_BROWSER tag is set to YES then a list of source files will
# be generated. Documented entities will be cross-referenced with these sources.
# Note: To get rid of all source code in the generated output, make sure also
# VERBATIM_HEADERS is set to NO.
SOURCE_BROWSER = YES
# Setting the INLINE_SOURCES tag to YES will include the body
# of functions and classes directly in the documentation.
INLINE_SOURCES = NO
# Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct
# doxygen to hide any special comment blocks from generated source code
# fragments. Normal C and C++ comments will always remain visible.
STRIP_CODE_COMMENTS = YES
# If the REFERENCED_BY_RELATION tag is set to YES
# then for each documented function all documented
# functions referencing it will be listed.
REFERENCED_BY_RELATION = NO
# If the REFERENCES_RELATION tag is set to YES
# then for each documented function all documented entities
# called/used by that function will be listed.
REFERENCES_RELATION = NO
# If the REFERENCES_LINK_SOURCE tag is set to YES (the default)
# and SOURCE_BROWSER tag is set to YES, then the hyperlinks from
# functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will
# link to the source code.
# Otherwise they will link to the documentation.
REFERENCES_LINK_SOURCE = YES
# If the USE_HTAGS tag is set to YES then the references to source code
# will point to the HTML generated by the htags(1) tool instead of doxygen
# built-in source browser. The htags tool is part of GNU's global source
# tagging system (see http://www.gnu.org/software/global/global.html). You
# will need version 4.8.6 or higher.
USE_HTAGS = NO
# If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen
# will generate a verbatim copy of the header file for each class for
# which an include is specified. Set to NO to disable this.
VERBATIM_HEADERS = NO
#---------------------------------------------------------------------------
# configuration options related to the alphabetical class index
#---------------------------------------------------------------------------
# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index
# of all compounds will be generated. Enable this if the project
# contains a lot of classes, structs, unions or interfaces.
ALPHABETICAL_INDEX = YES
# If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then
# the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns
# in which this list will be split (can be a number in the range [1..20])
COLS_IN_ALPHA_INDEX = 5
# In case all classes in a project start with a common prefix, all
# classes will be put under the same header in the alphabetical index.
# The IGNORE_PREFIX tag can be used to specify one or more prefixes that
# should be ignored while generating the index headers.
IGNORE_PREFIX =
#---------------------------------------------------------------------------
# configuration options related to the HTML output
#---------------------------------------------------------------------------
# If the GENERATE_HTML tag is set to YES (the default) Doxygen will
# generate HTML output.
GENERATE_HTML = YES
# The HTML_OUTPUT tag is used to specify where the HTML docs will be put.
# If a relative path is entered the value of OUTPUT_DIRECTORY will be
# put in front of it. If left blank `html' will be used as the default path.
HTML_OUTPUT = html
# The HTML_FILE_EXTENSION tag can be used to specify the file extension for
# each generated HTML page (for example: .htm,.php,.asp). If it is left blank
# doxygen will generate files with .html extension.
HTML_FILE_EXTENSION = .html
# The HTML_HEADER tag can be used to specify a personal HTML header for
# each generated HTML page. If it is left blank doxygen will generate a
# standard header.
HTML_HEADER =
# The HTML_FOOTER tag can be used to specify a personal HTML footer for
# each generated HTML page. If it is left blank doxygen will generate a
# standard footer.
HTML_FOOTER =
# The HTML_STYLESHEET tag can be used to specify a user-defined cascading
# style sheet that is used by each HTML page. It can be used to
# fine-tune the look of the HTML output. If the tag is left blank doxygen
# will generate a default style sheet. Note that doxygen will try to copy
# the style sheet file to the HTML output directory, so don't put your own
# stylesheet in the HTML output directory as well, or it will be erased!
HTML_STYLESHEET =
# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
# page will contain the date and time when the page was generated. Setting
# this to NO can help when comparing the output of multiple runs.
HTML_TIMESTAMP = YES
# If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes,
# files or namespaces will be aligned in HTML using tables. If set to
# NO a bullet list will be used.
HTML_ALIGN_MEMBERS = YES
# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
# documentation will contain sections that can be hidden and shown after the
# page has loaded. For this to work a browser that supports
# JavaScript and DHTML is required (for instance Mozilla 1.0+, Firefox
# Netscape 6.0+, Internet explorer 5.0+, Konqueror, or Safari).
HTML_DYNAMIC_SECTIONS = NO
# If the GENERATE_DOCSET tag is set to YES, additional index files
# will be generated that can be used as input for Apple's Xcode 3
# integrated development environment, introduced with OSX 10.5 (Leopard).
# To create a documentation set, doxygen will generate a Makefile in the
# HTML output directory. Running make will produce the docset in that
# directory and running "make install" will install the docset in
# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find
# it at startup.
# See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html for more information.
GENERATE_DOCSET = NO
# When GENERATE_DOCSET tag is set to YES, this tag determines the name of the
# feed. A documentation feed provides an umbrella under which multiple
# documentation sets from a single provider (such as a company or product suite)
# can be grouped.
DOCSET_FEEDNAME = "Doxygen generated docs"
# When GENERATE_DOCSET tag is set to YES, this tag specifies a string that
# should uniquely identify the documentation set bundle. This should be a
# reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen
# will append .docset to the name.
DOCSET_BUNDLE_ID = org.doxygen.Project
# If the GENERATE_HTMLHELP tag is set to YES, additional index files
# will be generated that can be used as input for tools like the
# Microsoft HTML help workshop to generate a compiled HTML help file (.chm)
# of the generated HTML documentation.
GENERATE_HTMLHELP = NO
# If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can
# be used to specify the file name of the resulting .chm file. You
# can add a path in front of the file if the result should not be
# written to the html output directory.
CHM_FILE =
# If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can
# be used to specify the location (absolute path including file name) of
# the HTML help compiler (hhc.exe). If non-empty doxygen will try to run
# the HTML help compiler on the generated index.hhp.
HHC_LOCATION =
# If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag
# controls if a separate .chi index file is generated (YES) or that
# it should be included in the master .chm file (NO).
GENERATE_CHI = NO
# If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING
# is used to encode HtmlHelp index (hhk), content (hhc) and project file
# content.
CHM_INDEX_ENCODING =
# If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag
# controls whether a binary table of contents is generated (YES) or a
# normal table of contents (NO) in the .chm file.
BINARY_TOC = NO
# The TOC_EXPAND flag can be set to YES to add extra items for group members
# to the contents of the HTML help documentation and to the tree view.
TOC_EXPAND = NO
# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and QHP_VIRTUAL_FOLDER
# are set, an additional index file will be generated that can be used as input for
# Qt's qhelpgenerator to generate a Qt Compressed Help (.qch) of the generated
# HTML documentation.
GENERATE_QHP = NO
# If the QHG_LOCATION tag is specified, the QCH_FILE tag can
# be used to specify the file name of the resulting .qch file.
# The path specified is relative to the HTML output folder.
QCH_FILE =
# The QHP_NAMESPACE tag specifies the namespace to use when generating
# Qt Help Project output. For more information please see
# http://doc.trolltech.com/qthelpproject.html#namespace
QHP_NAMESPACE = org.doxygen.Project
# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating
# Qt Help Project output. For more information please see
# http://doc.trolltech.com/qthelpproject.html#virtual-folders
QHP_VIRTUAL_FOLDER = doc
# If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to add.
# For more information please see
# http://doc.trolltech.com/qthelpproject.html#custom-filters
QHP_CUST_FILTER_NAME =
# The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the custom filter to add.For more information please see
# Qt Help Project / Custom Filters.
QHP_CUST_FILTER_ATTRS =
# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this project's
# filter section matches.
# Qt Help Project / Filter Attributes.
QHP_SECT_FILTER_ATTRS =
# If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can
# be used to specify the location of Qt's qhelpgenerator.
# If non-empty doxygen will try to run qhelpgenerator on the generated
# .qhp file.
QHG_LOCATION =
# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files
# will be generated, which together with the HTML files, form an Eclipse help
# plugin. To install this plugin and make it available under the help contents
# menu in Eclipse, the contents of the directory containing the HTML and XML
# files needs to be copied into the plugins directory of eclipse. The name of
# the directory within the plugins directory should be the same as
# the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before the help appears.
GENERATE_ECLIPSEHELP = NO
# A unique identifier for the eclipse help plugin. When installing the plugin
# the directory name containing the HTML and XML files should also have
# this name.
ECLIPSE_DOC_ID = org.doxygen.Project
# The DISABLE_INDEX tag can be used to turn on/off the condensed index at
# top of each HTML page. The value NO (the default) enables the index and
# the value YES disables it.
DISABLE_INDEX = NO
# This tag can be used to set the number of enum values (range [1..20])
# that doxygen will group on one line in the generated HTML documentation.
ENUM_VALUES_PER_LINE = 4
# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
# structure should be generated to display hierarchical information.
# If the tag value is set to YES, a side panel will be generated
# containing a tree-like index structure (just like the one that
# is generated for HTML Help). For this to work a browser that supports
# JavaScript, DHTML, CSS and frames is required (i.e. any modern browser).
# Windows users are probably better off using the HTML help feature.
GENERATE_TREEVIEW = NO
# By enabling USE_INLINE_TREES, doxygen will generate the Groups, Directories,
# and Class Hierarchy pages using a tree view instead of an ordered list.
USE_INLINE_TREES = NO
# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be
# used to set the initial width (in pixels) of the frame in which the tree
# is shown.
TREEVIEW_WIDTH = 250
# Use this tag to change the font size of Latex formulas included
# as images in the HTML documentation. The default is 10. Note that
# when you change the font size after a successful doxygen run you need
# to manually remove any form_*.png images from the HTML output directory
# to force them to be regenerated.
FORMULA_FONTSIZE = 10
# When the SEARCHENGINE tag is enabled doxygen will generate a search box for the HTML output. The underlying search engine uses javascript
# and DHTML and should work on any modern browser. Note that when using HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET) there is already a search function so this one should
# typically be disabled. For large projects the javascript based search engine
# can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution.
SEARCHENGINE = YES
# When the SERVER_BASED_SEARCH tag is enabled the search engine will be implemented using a PHP enabled web server instead of at the web client using Javascript. Doxygen will generate the search PHP script and index
# file to put on the web server. The advantage of the server based approach is that it scales better to large projects and allows full text search. The disadvances is that it is more difficult to setup
# and does not have live searching capabilities.
SERVER_BASED_SEARCH = NO
#---------------------------------------------------------------------------
# configuration options related to the LaTeX output
#---------------------------------------------------------------------------
# If the GENERATE_LATEX tag is set to YES (the default) Doxygen will
# generate Latex output.
GENERATE_LATEX = YES
# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put.
# If a relative path is entered the value of OUTPUT_DIRECTORY will be
# put in front of it. If left blank `latex' will be used as the default path.
LATEX_OUTPUT = latex
# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be
# invoked. If left blank `latex' will be used as the default command name.
# Note that when enabling USE_PDFLATEX this option is only used for
# generating bitmaps for formulas in the HTML output, but not in the
# Makefile that is written to the output directory.
LATEX_CMD_NAME = latex
# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to
# generate index for LaTeX. If left blank `makeindex' will be used as the
# default command name.
MAKEINDEX_CMD_NAME = makeindex
# If the COMPACT_LATEX tag is set to YES Doxygen generates more compact
# LaTeX documents. This may be useful for small projects and may help to
# save some trees in general.
COMPACT_LATEX = NO
# The PAPER_TYPE tag can be used to set the paper type that is used
# by the printer. Possible values are: a4, a4wide, letter, legal and
# executive. If left blank a4wide will be used.
PAPER_TYPE = a4
# The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX
# packages that should be included in the LaTeX output.
EXTRA_PACKAGES =
# The LATEX_HEADER tag can be used to specify a personal LaTeX header for
# the generated latex document. The header should contain everything until
# the first chapter. If it is left blank doxygen will generate a
# standard header. Notice: only use this tag if you know what you are doing!
LATEX_HEADER =
# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated
# is prepared for conversion to pdf (using ps2pdf). The pdf file will
# contain links (just like the HTML output) instead of page references
# This makes the output suitable for online browsing using a pdf viewer.
PDF_HYPERLINKS = YES
# If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of
# plain latex in the generated Makefile. Set this option to YES to get a
# higher quality PDF documentation.
USE_PDFLATEX = YES
# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode.
# command to the generated LaTeX files. This will instruct LaTeX to keep
# running if errors occur, instead of asking the user for help.
# This option is also used when generating formulas in HTML.
LATEX_BATCHMODE = NO
# If LATEX_HIDE_INDICES is set to YES then doxygen will not
# include the index chapters (such as File Index, Compound Index, etc.)
# in the output.
LATEX_HIDE_INDICES = NO
# If LATEX_SOURCE_CODE is set to YES then doxygen will include source code with syntax highlighting in the LaTeX output. Note that which sources are shown also depends on other settings such as SOURCE_BROWSER.
LATEX_SOURCE_CODE = NO
#---------------------------------------------------------------------------
# configuration options related to the RTF output
#---------------------------------------------------------------------------
# If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output
# The RTF output is optimized for Word 97 and may not look very pretty with
# other RTF readers or editors.
GENERATE_RTF = NO
# The RTF_OUTPUT tag is used to specify where the RTF docs will be put.
# If a relative path is entered the value of OUTPUT_DIRECTORY will be
# put in front of it. If left blank `rtf' will be used as the default path.
RTF_OUTPUT = rtf
# If the COMPACT_RTF tag is set to YES Doxygen generates more compact
# RTF documents. This may be useful for small projects and may help to
# save some trees in general.
COMPACT_RTF = NO
# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated
# will contain hyperlink fields. The RTF file will
# contain links (just like the HTML output) instead of page references.
# This makes the output suitable for online browsing using WORD or other
# programs which support those fields.
# Note: wordpad (write) and others do not support links.
RTF_HYPERLINKS = NO
# Load stylesheet definitions from file. Syntax is similar to doxygen's
# config file, i.e. a series of assignments. You only have to provide
# replacements, missing definitions are set to their default value.
RTF_STYLESHEET_FILE =
# Set optional variables used in the generation of an rtf document.
# Syntax is similar to doxygen's config file.
RTF_EXTENSIONS_FILE =
#---------------------------------------------------------------------------
# configuration options related to the man page output
#---------------------------------------------------------------------------
# If the GENERATE_MAN tag is set to YES (the default) Doxygen will
# generate man pages
GENERATE_MAN = NO
# The MAN_OUTPUT tag is used to specify where the man pages will be put.
# If a relative path is entered the value of OUTPUT_DIRECTORY will be
# put in front of it. If left blank `man' will be used as the default path.
MAN_OUTPUT = man
# The MAN_EXTENSION tag determines the extension that is added to
# the generated man pages (default is the subroutine's section .3)
MAN_EXTENSION = .3
# If the MAN_LINKS tag is set to YES and Doxygen generates man output,
# then it will generate one additional man file for each entity
# documented in the real man page(s). These additional files
# only source the real man page, but without them the man command
# would be unable to find the correct page. The default is NO.
MAN_LINKS = NO
#---------------------------------------------------------------------------
# configuration options related to the XML output
#---------------------------------------------------------------------------
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# generate an XML file that captures the structure of
# the code including all documentation.
GENERATE_XML = NO
# The XML_OUTPUT tag is used to specify where the XML pages will be put.
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XML_OUTPUT = xml
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XML_SCHEMA =
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# syntax of the XML files.
XML_DTD =
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# and cross-referencing information) to the XML output. Note that
# enabling this will significantly increase the size of the XML output.
XML_PROGRAMLISTING = YES
#---------------------------------------------------------------------------
# configuration options for the AutoGen Definitions output
#---------------------------------------------------------------------------
# If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will
# generate an AutoGen Definitions (see autogen.sf.net) file
# that captures the structure of the code including all
# documentation. Note that this feature is still experimental
# and incomplete at the moment.
GENERATE_AUTOGEN_DEF = NO
#---------------------------------------------------------------------------
# configuration options related to the Perl module output
#---------------------------------------------------------------------------
# If the GENERATE_PERLMOD tag is set to YES Doxygen will
# generate a Perl module file that captures the structure of
# the code including all documentation. Note that this
# feature is still experimental and incomplete at the
# moment.
GENERATE_PERLMOD = NO
# If the PERLMOD_LATEX tag is set to YES Doxygen will generate
# the necessary Makefile rules, Perl scripts and LaTeX code to be able
# to generate PDF and DVI output from the Perl module output.
PERLMOD_LATEX = NO
# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be
# nicely formatted so it can be parsed by a human reader.
# This is useful
# if you want to understand what is going on.
# On the other hand, if this
# tag is set to NO the size of the Perl module output will be much smaller
# and Perl will parse it just the same.
PERLMOD_PRETTY = YES
# The names of the make variables in the generated doxyrules.make file
# are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX.
# This is useful so different doxyrules.make files included by the same
# Makefile don't overwrite each other's variables.
PERLMOD_MAKEVAR_PREFIX =
#---------------------------------------------------------------------------
# Configuration options related to the preprocessor
#---------------------------------------------------------------------------
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# evaluate all C-preprocessor directives found in the sources and include
# files.
ENABLE_PREPROCESSING = YES
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# names in the source code. If set to NO (the default) only conditional
# compilation will be performed. Macro expansion can be done in a controlled
# way by setting EXPAND_ONLY_PREDEF to YES.
MACRO_EXPANSION = NO
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# then the macro expansion is limited to the macros specified with the
# PREDEFINED and EXPAND_AS_DEFINED tags.
EXPAND_ONLY_PREDEF = NO
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# in the INCLUDE_PATH (see below) will be search if a #include is found.
SEARCH_INCLUDES = YES
# The INCLUDE_PATH tag can be used to specify one or more directories that
# contain include files that are not input files but should be processed by
# the preprocessor.
INCLUDE_PATH =
# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard
# patterns (like *.h and *.hpp) to filter out the header-files in the
# directories. If left blank, the patterns specified with FILE_PATTERNS will
# be used.
INCLUDE_FILE_PATTERNS =
# The PREDEFINED tag can be used to specify one or more macro names that
# are defined before the preprocessor is started (similar to the -D option of
# gcc). The argument of the tag is a list of macros of the form: name
# or name=definition (no spaces). If the definition and the = are
# omitted =1 is assumed. To prevent a macro definition from being
# undefined via #undef or recursively expanded use the := operator
# instead of the = operator.
PREDEFINED =
# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then
# this tag can be used to specify a list of macro names that should be expanded.
# The macro definition that is found in the sources will be used.
# Use the PREDEFINED tag if you want to use a different macro definition.
EXPAND_AS_DEFINED =
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# doxygen's preprocessor will remove all function-like macros that are alone
# on a line, have an all uppercase name, and do not end with a semicolon. Such
# function macros are typically used for boiler-plate code, and will confuse
# the parser if not removed.
SKIP_FUNCTION_MACROS = YES
#---------------------------------------------------------------------------
# Configuration::additions related to external references
#---------------------------------------------------------------------------
# The TAGFILES option can be used to specify one or more tagfiles.
# Optionally an initial location of the external documentation
# can be added for each tagfile. The format of a tag file without
# this location is as follows:
#
# TAGFILES = file1 file2 ...
# Adding location for the tag files is done as follows:
#
# TAGFILES = file1=loc1 "file2 = loc2" ...
# where "loc1" and "loc2" can be relative or absolute paths or
# URLs. If a location is present for each tag, the installdox tool
# does not have to be run to correct the links.
# Note that each tag file must have a unique name
# (where the name does NOT include the path)
# If a tag file is not located in the directory in which doxygen
# is run, you must also specify the path to the tagfile here.
TAGFILES =
# When a file name is specified after GENERATE_TAGFILE, doxygen will create
# a tag file that is based on the input files it reads.
GENERATE_TAGFILE =
# If the ALLEXTERNALS tag is set to YES all external classes will be listed
# in the class index. If set to NO only the inherited external classes
# will be listed.
ALLEXTERNALS = NO
# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed
# in the modules index. If set to NO, only the current project's groups will
# be listed.
EXTERNAL_GROUPS = YES
# The PERL_PATH should be the absolute path and name of the perl script
# interpreter (i.e. the result of `which perl').
PERL_PATH = /usr/bin/perl
#---------------------------------------------------------------------------
# Configuration options related to the dot tool
#---------------------------------------------------------------------------
# If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will
# generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base
# or super classes. Setting the tag to NO turns the diagrams off. Note that
# this option is superseded by the HAVE_DOT option below. This is only a
# fallback. It is recommended to install and use dot, since it yields more
# powerful graphs.
CLASS_DIAGRAMS = YES
# You can define message sequence charts within doxygen comments using the \msc
# command. Doxygen will then run the mscgen tool (see
# http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the
# documentation. The MSCGEN_PATH tag allows you to specify the directory where
# the mscgen tool resides. If left empty the tool is assumed to be found in the
# default search path.
MSCGEN_PATH =
# If set to YES, the inheritance and collaboration graphs will hide
# inheritance and usage relations if the target is undocumented
# or is not a class.
HIDE_UNDOC_RELATIONS = YES
# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is
# available from the path. This tool is part of Graphviz, a graph visualization
# toolkit from AT&T and Lucent Bell Labs. The other options in this section
# have no effect if this option is set to NO (the default)
HAVE_DOT = YES
# By default doxygen will write a font called FreeSans.ttf to the output
# directory and reference it in all dot files that doxygen generates. This
# font does not include all possible unicode characters however, so when you need
# these (or just want a differently looking font) you can specify the font name
# using DOT_FONTNAME. You need need to make sure dot is able to find the font,
# which can be done by putting it in a standard location or by setting the
# DOTFONTPATH environment variable or by setting DOT_FONTPATH to the directory
# containing the font.
DOT_FONTNAME = FreeSans
# The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs.
# The default size is 10pt.
DOT_FONTSIZE = 10
# By default doxygen will tell dot to use the output directory to look for the
# FreeSans.ttf font (which doxygen will put there itself). If you specify a
# different font using DOT_FONTNAME you can set the path where dot
# can find it using this tag.
DOT_FONTPATH =
# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen
# will generate a graph for each documented class showing the direct and
# indirect inheritance relations. Setting this tag to YES will force the
# the CLASS_DIAGRAMS tag to NO.
CLASS_GRAPH = YES
# If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen
# will generate a graph for each documented class showing the direct and
# indirect implementation dependencies (inheritance, containment, and
# class references variables) of the class with other documented classes.
COLLABORATION_GRAPH = YES
# If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen
# will generate a graph for groups, showing the direct groups dependencies
GROUP_GRAPHS = YES
# If the UML_LOOK tag is set to YES doxygen will generate inheritance and
# collaboration diagrams in a style similar to the OMG's Unified Modeling
# Language.
UML_LOOK = NO
# If set to YES, the inheritance and collaboration graphs will show the
# relations between templates and their instances.
TEMPLATE_RELATIONS = NO
# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT
# tags are set to YES then doxygen will generate a graph for each documented
# file showing the direct and indirect include dependencies of the file with
# other documented files.
INCLUDE_GRAPH = YES
# If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and
# HAVE_DOT tags are set to YES then doxygen will generate a graph for each
# documented header file showing the documented files that directly or
# indirectly include this file.
INCLUDED_BY_GRAPH = YES
# If the CALL_GRAPH and HAVE_DOT options are set to YES then
# doxygen will generate a call dependency graph for every global function
# or class method. Note that enabling this option will significantly increase
# the time of a run. So in most cases it will be better to enable call graphs
# for selected functions only using the \callgraph command.
CALL_GRAPH = YES
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# or class method. Note that enabling this option will significantly increase
# the time of a run. So in most cases it will be better to enable caller
# graphs for selected functions only using the \callergraph command.
CALLER_GRAPH = YES
# If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen
# will graphical hierarchy of all classes instead of a textual one.
GRAPHICAL_HIERARCHY = YES
# If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES
# then doxygen will show the dependencies a directory has on other directories
# in a graphical way. The dependency relations are determined by the #include
# relations between the files in the directories.
DIRECTORY_GRAPH = YES
# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images
# generated by dot. Possible values are png, jpg, or gif
# If left blank png will be used.
DOT_IMAGE_FORMAT = png
# The tag DOT_PATH can be used to specify the path where the dot tool can be
# found. If left blank, it is assumed the dot tool can be found in the path.
DOT_PATH =
# The DOTFILE_DIRS tag can be used to specify one or more directories that
# contain dot files that are included in the documentation (see the
# \dotfile command).
DOTFILE_DIRS =
# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of
# nodes that will be shown in the graph. If the number of nodes in a graph
# becomes larger than this value, doxygen will truncate the graph, which is
# visualized by representing a node as a red box. Note that doxygen if the
# number of direct children of the root node in a graph is already larger than
# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note
# that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH.
DOT_GRAPH_MAX_NODES = 50
# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the
# graphs generated by dot. A depth value of 3 means that only nodes reachable
# from the root by following a path via at most 3 edges will be shown. Nodes
# that lay further from the root node will be omitted. Note that setting this
# option to 1 or 2 may greatly reduce the computation time needed for large
# code bases. Also note that the size of a graph can be further restricted by
# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction.
MAX_DOT_GRAPH_DEPTH = 0
# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent
# background. This is disabled by default, because dot on Windows does not
# seem to support this out of the box. Warning: Depending on the platform used,
# enabling this option may lead to badly anti-aliased labels on the edges of
# a graph (i.e. they become hard to read).
DOT_TRANSPARENT = NO
# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output
# files in one run (i.e. multiple -o and -T options on the command line). This
# makes dot run faster, but since only newer versions of dot (>1.8.10)
# support this, this feature is disabled by default.
DOT_MULTI_TARGETS = YES
# If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will
# generate a legend page explaining the meaning of the various boxes and
# arrows in the dot generated graphs.
GENERATE_LEGEND = YES
# If the DOT_CLEANUP tag is set to YES (the default) Doxygen will
# remove the intermediate dot files that are used to generate
# the various graphs.
DOT_CLEANUP = YES
molds-0.3.1/test/ 0000755 0001750 0001750 00000000000 12423226372 013063 5 ustar mbanck mbanck molds-0.3.1/test/ch4_indo.in 0000644 0001750 0001750 00000001010 12423226372 015072 0 ustar mbanck mbanck THEORY
indo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.64738871 0.82013076 0.00000000
H 1.00404313 -0.18867924 0.10000000
H 1.00406155 1.32452895 0.87365150
H 1.00406155 1.32452895 -0.87365150
H -0.42261129 0.82014394 0.00000000i
GEOMETRY_END
molds-0.3.1/test/ch4_am1_directCIS_singlet.in 0000644 0001750 0001750 00000000755 12423226372 020254 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 4
active_vir 4
nstates 16
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/c4h4s_zindos_directCIS_singlet.dat 0000644 0001750 0001750 00000231325 12423226372 021514 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/20(Fri.) 18:0:19 <<<<<
********** START: Parse input **********
Total number of atoms: 9
Total number of valence AOs: 24
Total number of valence electrons: 26
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.387649e+00 1.097505e+00 3.779452e-02 -7.343124e-01 5.807744e-01 2.000000e-02
Atom coordinates: 1 C 1.214931e+00 1.097505e+00 4.346370e-02 6.429136e-01 5.807744e-01 2.300000e-02
Atom coordinates: 2 C 2.207746e+00 3.615130e+00 0.000000e+00 1.168289e+00 1.913044e+00 0.000000e+00
Atom coordinates: 3 C 3.058118e-01 5.391573e+00 0.000000e+00 1.618286e-01 2.853097e+00 0.000000e+00
Atom coordinates: 4 S -2.548877e+00 4.036342e+00 -1.889726e-02 -1.348807e+00 2.135940e+00 -1.000000e-02
Atom coordinates: 5 H -2.587011e+00 -5.729246e-01 0.000000e+00 -1.368987e+00 -3.031786e-01 0.000000e+00
Atom coordinates: 6 H 2.408576e+00 -5.846201e-01 0.000000e+00 1.274564e+00 -3.093676e-01 0.000000e+00
Atom coordinates: 7 H 4.228258e+00 4.029781e+00 0.000000e+00 2.237498e+00 2.132468e+00 0.000000e+00
Atom coordinates: 8 H 5.692547e-01 7.431033e+00 2.267671e-02 3.012366e-01 3.932333e+00 1.200000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -5.819002e-01 3.260673e+00 4.669155e-03 -3.079283e-01 1.725474e+00 2.470811e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -5.819904e-01 3.260708e+00 4.668419e-03 -3.079760e-01 1.725492e+00 2.470421e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 13
Number of active Vir.: 11
Number of excited states: 143
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 100 | active_vir | 100 | cis_end | geometry | c | -0.73431238 |
0.58077436 | 0.02000000 | c | 0.64291362 | 0.58077436 | 0.02300000 | c | 1.16828862 | 1.91304436 | 0.00000000 |
c | 0.16182862 | 2.85309736 | 0.00000000 | s | -1.34880738 | 2.13594036 | -0.01000000 | h | -1.36898738 |
-0.30317864 | 0.00000000 | h | 1.27456362 | -0.30936764 | 0.00000000 | h | 2.23749762 | 2.13246836 | 0.00000000 |
h | 0.30123662 | 3.93233336 | 0.01200000 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.004626e-01 0.000000e+00
SCF iter 1 1.353445e-01 0.000000e+00
SCF iter 2 1.708073e-02 8.456861e-01
SCF iter 3 7.063095e-03 1.209835e-01
SCF iter 4 4.064326e-03 5.150139e-02
SCF iter 5 2.418471e-03 3.666534e-02
SCF iter 6 1.872331e-04 1.996972e-02 on
SCF iter 7 4.048931e-05 1.252610e-03 on
SCF iter 8 8.480382e-06 3.938158e-04 on
SCF iter 9 1.734174e-06 8.824483e-05 on
SCF iter 10 4.608165e-07 1.331936e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.556584e+00 -4.235715e+01
Energy of MO: 1 occ -1.117081e+00 -3.039757e+01
Energy of MO: 2 occ -1.048540e+00 -2.853245e+01
Energy of MO: 3 occ -8.365513e-01 -2.276390e+01
Energy of MO: 4 occ -8.077720e-01 -2.198077e+01
Energy of MO: 5 occ -7.331137e-01 -1.994920e+01
Energy of MO: 6 occ -5.467498e-01 -1.487794e+01
Energy of MO: 7 occ -5.242942e-01 -1.426688e+01
Energy of MO: 8 occ -5.215342e-01 -1.419178e+01
Energy of MO: 9 occ -5.058713e-01 -1.376557e+01
Energy of MO: 10 occ -4.704040e-01 -1.280045e+01
Energy of MO: 11 occ -3.688899e-01 -1.003808e+01
Energy of MO: 12 occ -3.096745e-01 -8.426740e+00
Energy of MO: 13 unocc 1.016256e-02 2.765395e-01
Energy of MO: 14 unocc 7.420231e-02 2.019164e+00
Energy of MO: 15 unocc 1.009512e-01 2.747045e+00
Energy of MO: 16 unocc 1.102989e-01 3.001409e+00
Energy of MO: 17 unocc 1.636459e-01 4.453067e+00
Energy of MO: 18 unocc 1.886526e-01 5.133540e+00
Energy of MO: 19 unocc 2.590507e-01 7.049185e+00
Energy of MO: 20 unocc 2.999869e-01 8.163125e+00
Energy of MO: 21 unocc 3.353187e-01 9.124559e+00
Energy of MO: 22 unocc 3.998578e-01 1.088077e+01
Energy of MO: 23 unocc 4.174380e-01 1.135916e+01
| [a.u.] | [eV] |
Electronic energy(SCF): -7.823525e+00 -2.128907e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.678844e+01 2.089536e+03
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02
Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02
Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02
Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02
Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02
Elapsed time(omp) for the SCF = 0.046937[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.264303[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13)
Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13)
Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15)
Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16)
Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14)
Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17)
Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14)
Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13)
Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15)
Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16)
Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18)
Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13)
Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13)
Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14)
Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17)
Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13)
Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19)
Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18)
Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13)
Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14)
Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20)
Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15)
Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14)
Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16)
Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14)
Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16)
Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15)
Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21)
Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14)
Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15)
Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19)
Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15)
Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16)
Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17)
Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22)
Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16)
Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20)
Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16)
Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15)
Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18)
Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17)
Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23)
Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17)
Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17)
Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21)
Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19)
Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18)
Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18)
Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18)
Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13)
Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17)
Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18)
Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19)
Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22)
Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23)
Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18)
Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19)
Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19)
Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14)
Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20)
Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13)
Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19)
Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21)
Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20)
Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13)
Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20)
Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15)
Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16)
Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21)
Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21)
Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20)
Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21)
Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14)
Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22)
Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23)
Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14)
Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21)
Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22)
Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17)
Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22)
Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23)
Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15)
Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22)
Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16)
Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23)
Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22)
Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18)
Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15)
Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23)
Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23)
Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23)
Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19)
Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19)
Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17)
Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18)
Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20)
Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18)
Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13)
Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19)
Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21)
Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20)
Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14)
Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20)
Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13)
Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23)
Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21)
Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22)
Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15)
Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20)
Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21)
Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14)
Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16)
Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23)
Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22)
Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17)
Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22)
Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18)
Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23)
Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15)
Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23)
Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17)
Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18)
Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19)
Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20)
Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21)
Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19)
Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20)
Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22)
Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21)
Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23)
Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22)
Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23)
Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13)
Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14)
Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15)
Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16)
Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17)
Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18)
Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19)
Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20)
Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21)
Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23)
Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01
Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01
Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01
Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01
Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01
Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01
Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01
Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01
Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01
Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01
Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01
Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01
Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01
Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01
Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01
Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01
Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01
Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01
Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01
Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01
Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01
Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01
Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01
Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01
Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01
Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01
Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01
Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01
Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01
Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01
Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01
Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01
Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01
Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01
Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01
Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01
Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01
Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01
Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01
Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01
Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01
Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01
Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01
Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01
Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01
Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01
Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01
Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01
Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01
Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01
Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01
Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01
Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01
Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01
Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01
Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01
Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01
Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01
Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01
Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01
Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01
Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01
Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01
Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01
Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01
Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01
Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01
Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01
Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01
Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01
Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01
Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01
Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01
Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01
Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01
Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01
Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01
Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01
Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01
Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01
Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01
Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01
Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01
Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01
Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01
Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01
Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01
Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01
Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01
Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01
Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01
Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01
Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01
Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01
Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01
Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01
Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01
Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01
Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01
Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01
Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01
Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01
Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01
Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01
Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01
Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01
Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01
Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01
Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01
Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01
Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01
Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01
Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01
Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01
Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01
Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01
Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01
Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01
Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01
Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01
Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01
Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01
Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01
Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01
Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01
Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01
Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01
Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01
Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01
Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01
Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01
Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01
Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01
Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01
Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01
Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01
Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01
Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01
Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01
Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01
Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01
Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01
Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01
Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01
Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01
Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01
Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01
Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01
Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01
Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01
Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01
Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01
Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01
Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01
Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01
Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01
Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01
Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01
Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01
Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01
Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01
Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01
Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01
Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01
Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01
Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01
Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01
Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01
Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01
Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01
Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01
Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01
Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01
Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01
Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01
Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01
Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01
Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01
Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01
Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01
Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01
Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01
Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01
Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01
Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01
Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01
Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01
Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01
Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01
Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01
Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01
Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01
Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01
Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01
Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01
Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01
Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01
Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01
Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01
Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01
Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01
Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01
Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01
Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01
Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01
Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01
Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01
Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01
Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01
Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01
Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01
Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01
Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01
Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01
Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01
Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01
Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01
Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01
Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01
Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01
Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01
Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01
Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01
Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01
Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01
Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01
Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01
Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01
Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01
Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01
Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01
Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01
Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01
Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01
Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01
Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01
Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01
Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01
Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01
Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01
Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01
Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01
Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01
Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01
Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01
Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01
Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01
Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01
Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01
Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01
Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01
Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01
Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01
Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01
Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01
Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01
Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01
Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01
Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01
Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01
Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01
Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01
Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01
Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01
Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01
Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01
Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01
Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01
Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01
Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01
Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01
Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01
Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01
Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01
Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01
Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01
Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01
Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01
Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01
Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01
Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01
Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01
Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01
Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01
Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01
Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01
Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00
Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01
Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01
Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01
Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00
Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01
Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00
Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01
Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01
Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01
Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02
Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01
Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01
Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01
Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01
Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00
Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02
Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02
Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02
Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01
Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02
Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00
Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00
Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00
Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02
Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01
Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01
Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01
Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00
Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00
Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01
Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00
Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01
Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01
Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01
Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01
Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01
Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00
Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00
Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01
Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01
Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02
Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00
Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00
Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02
Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01
Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00
Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01
Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00
Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01
Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00
Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01
Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01
Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01
Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01
Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00
Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01
Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00
Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02
Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02
Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02
Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01
Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02
Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01
Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00
Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02
Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01
Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01
Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00
Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00
Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00
Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01
Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00
Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00
Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01
Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01
Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01
Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01
Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00
Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01
Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02
Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01
Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00
Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00
Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00
Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01
Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00
Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00
Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01
Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01
Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01
Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00
Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01
Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00
Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00
Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01
Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01
Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00
Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00
Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00
Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01
Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01
Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00
Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01
Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02
Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00
Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00
Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00
Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00
Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01
Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02
Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01
Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00
Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00
Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00
Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01
Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00
Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01
Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01
Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00
Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00
Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00
Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01
Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00
Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01
Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01
Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01
Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01
Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01
Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01
Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01
Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01
Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01
Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02
Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01
Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02
Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00
Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00
Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01
Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01
Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02
Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02
Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02
Elapsed time(omp) for the CIS = 0.346093[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.996108[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.41[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.405076[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/FNC1_rot120.in 0000644 0001750 0001750 00000004600 12423226372 015211 0 ustar mbanck mbanck ROTATE
type axis
axis 0.4628049 -0.8838772 -0.06762147
angle 120
ROTATE_END
GEOMETRY
C 0.16025 6.24591 1.63354
C 0.77561 5.08225 2.10612
C 1.21549 4.13467 1.17974
C 1.06101 4.35189 -0.20346
C 0.43719 5.50209 -0.66784
C -0.01644 6.45031 0.25863
C 1.87842 2.84509 1.37115
C 2.23957 2.16068 2.53295
C 2.93391 0.95927 2.41514
C 3.28692 0.42733 1.15692
C 2.85970 1.10006 -0.00785
C 2.16280 2.29337 0.10726
C 1.67090 3.21034 -1.00492
C 0.63866 2.52150 -1.91790
C 2.85482 3.71577 -1.85547
C 4.18014 -0.74888 1.08667
C 5.15454 -0.95582 2.04783
C 6.08798 -2.03337 2.00553
C 6.09580 -2.94390 0.98048
C 5.11164 -2.79667 -0.03457
C 4.14598 -1.71047 0.01541
N 3.27217 -1.74148 -0.99861
N 4.95069 -3.61499 -1.08127
S 3.65750 -3.04919 -1.91377
H -0.19149 6.99462 2.33849
H 0.90169 4.91722 3.17319
H -0.51174 7.35143 -0.09195
H 0.30025 5.66668 -1.73366
H 1.99177 2.55672 3.51444
H 3.21210 0.41512 3.31264
H 5.24383 -0.23844 2.85733
H 6.82307 -2.10874 2.80208
H 6.80801 -3.75888 0.92656
H 3.10354 0.69513 -0.98326
H -0.23585 2.19236 -1.35084
H 1.09243 1.65165 -2.40844
H 3.60620 4.20726 -1.22744
H 2.50059 4.43334 -2.60559
H 3.32871 2.87505 -2.37681
H 0.30427 3.22035 -2.69485
GEOMETRY_END
molds-0.3.1/test/ch4_am1_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001040 12423226372 020575 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 4
active_vir 4
nstates 4
max_iter 200
max_dim 16
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/ch4_cndo2.in 0000644 0001750 0001750 00000001011 12423226372 015147 0 ustar mbanck mbanck THEORY
cndo/2
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C -0.29836427 2.57616749 0.00000000
H 0.05829015 1.56735749 0.10000000
H 0.05830857 3.08056568 0.87365150
H 0.05830857 3.08056568 -0.87365150
H -1.36836427 2.57618068 0.00000000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_MC.dat 0000644 0001750 0001750 00000067360 12423226372 015471 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:16 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
MC conditions:
Electronic eigenstate: 0
Total steps: 5
Temperature: 300.000000[K]
Step width: 0.050000[Angst.]
Seed: 398
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | mc |
total_steps | 5 | electronic_state | 0 | temperature | 300 | step_width | 0.05 | seed | 398 |
mc_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 |
h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 |
-0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 |
h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Monte Carlo **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.091241[s].
********** DONE: PM3-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.185489e+01 5.947066e+02
Electronic
(inc. core rep.): -1.212596e+01 -3.299667e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== START: MC step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.359424e-01 0.000000e+00
SCF iter 2 7.440452e-02 3.871061e-01
SCF iter 3 4.069515e-02 2.820950e-01
SCF iter 4 2.214377e-02 1.728840e-01
SCF iter 5 1.201339e-02 9.665312e-02
SCF iter 6 6.841559e-05 5.272528e-02 on
SCF iter 7 2.913808e-05 3.670312e-04 on
SCF iter 8 1.025936e-05 1.538047e-04 on
SCF iter 9 3.304225e-06 5.654721e-05 on
SCF iter 10 5.954779e-07 1.630998e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.270923e+00 -3.458385e+01
Energy of MO: 1 occ -8.305417e-01 -2.260037e+01
Energy of MO: 2 occ -5.669559e-01 -1.542778e+01
Energy of MO: 3 occ -5.648142e-01 -1.536950e+01
Energy of MO: 4 occ -4.996473e-01 -1.359620e+01
Energy of MO: 5 occ -4.425299e-01 -1.204195e+01
Energy of MO: 6 occ -4.384160e-01 -1.193000e+01
Energy of MO: 7 unocc 1.457715e-01 3.966677e+00
Energy of MO: 8 unocc 1.483982e-01 4.038153e+00
Energy of MO: 9 unocc 1.508288e-01 4.104294e+00
Energy of MO: 10 unocc 1.560210e-01 4.245581e+00
Energy of MO: 11 unocc 1.738398e-01 4.730459e+00
Energy of MO: 12 unocc 1.808359e-01 4.920834e+00
Energy of MO: 13 unocc 1.839963e-01 5.006834e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212575e+01 -3.299611e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.190779e+01 5.961461e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.955558e-02 -5.748701e-02 4.682209e-03 6.480904e-02 -7.512280e-02 -1.461174e-01 1.190099e-02 1.647282e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02
Elapsed time(omp) for the SCF = 0.079408[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
Electronic
(inc. core rep.): -1.212575e+01 -3.299611e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 1
========== START: MC step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.453977e-03 0.000000e+00
SCF iter 1 5.359468e-04 6.024614e-03
SCF iter 2 2.268920e-04 2.220063e-03
SCF iter 3 1.028766e-04 9.255643e-04
SCF iter 4 4.818013e-05 4.061469e-04
SCF iter 5 2.293470e-05 1.839732e-04
SCF iter 6 9.053942e-08 8.497041e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.269825e+00 -3.455397e+01
Energy of MO: 1 occ -8.285863e-01 -2.254716e+01
Energy of MO: 2 occ -5.663729e-01 -1.541191e+01
Energy of MO: 3 occ -5.653717e-01 -1.538467e+01
Energy of MO: 4 occ -4.989722e-01 -1.357783e+01
Energy of MO: 5 occ -4.421119e-01 -1.203057e+01
Energy of MO: 6 occ -4.378590e-01 -1.191485e+01
Energy of MO: 7 unocc 1.453597e-01 3.955471e+00
Energy of MO: 8 unocc 1.478249e-01 4.022552e+00
Energy of MO: 9 unocc 1.508733e-01 4.105504e+00
Energy of MO: 10 unocc 1.548085e-01 4.212587e+00
Energy of MO: 11 unocc 1.732411e-01 4.714168e+00
Energy of MO: 12 unocc 1.806441e-01 4.915616e+00
Energy of MO: 13 unocc 1.839025e-01 5.004282e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212493e+01 -3.299388e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.189056e+01 5.956771e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02
Elapsed time(omp) for the SCF = 0.074707[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
Electronic
(inc. core rep.): -1.212575e+01 -3.299611e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 2
========== START: MC step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.471167e-03 0.000000e+00
SCF iter 1 5.482954e-04 5.255079e-03
SCF iter 2 2.387589e-04 2.197513e-03
SCF iter 3 1.106175e-04 9.732724e-04
SCF iter 4 5.251520e-05 4.453534e-04
SCF iter 5 2.522243e-05 2.076299e-04
SCF iter 6 2.216905e-07 9.785983e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267163e+00 -3.448155e+01
Energy of MO: 1 occ -8.273984e-01 -2.251484e+01
Energy of MO: 2 occ -5.672060e-01 -1.543458e+01
Energy of MO: 3 occ -5.623284e-01 -1.530186e+01
Energy of MO: 4 occ -4.992229e-01 -1.358466e+01
Energy of MO: 5 occ -4.426537e-01 -1.204532e+01
Energy of MO: 6 occ -4.357286e-01 -1.185687e+01
Energy of MO: 7 unocc 1.407026e-01 3.828743e+00
Energy of MO: 8 unocc 1.478798e-01 4.024046e+00
Energy of MO: 9 unocc 1.506241e-01 4.098724e+00
Energy of MO: 10 unocc 1.551403e-01 4.221617e+00
Energy of MO: 11 unocc 1.738838e-01 4.731657e+00
Energy of MO: 12 unocc 1.793866e-01 4.881397e+00
Energy of MO: 13 unocc 1.842203e-01 5.012930e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212315e+01 -3.298903e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184911e+01 5.945493e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02
Elapsed time(omp) for the SCF = 0.076267[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
Electronic
(inc. core rep.): -1.212575e+01 -3.299611e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 3
========== START: MC step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.641767e-03 0.000000e+00
SCF iter 1 4.823203e-04 6.371443e-03
SCF iter 2 1.803082e-04 2.241399e-03
SCF iter 3 7.814014e-05 8.893059e-04
SCF iter 4 3.615073e-05 3.827196e-04
SCF iter 5 1.717467e-05 1.790896e-04
SCF iter 6 1.102214e-07 8.529034e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.265566e+00 -3.443808e+01
Energy of MO: 1 occ -8.269457e-01 -2.250252e+01
Energy of MO: 2 occ -5.664344e-01 -1.541359e+01
Energy of MO: 3 occ -5.618235e-01 -1.528812e+01
Energy of MO: 4 occ -4.993953e-01 -1.358935e+01
Energy of MO: 5 occ -4.415345e-01 -1.201486e+01
Energy of MO: 6 occ -4.361762e-01 -1.186905e+01
Energy of MO: 7 unocc 1.409821e-01 3.836348e+00
Energy of MO: 8 unocc 1.461115e-01 3.975928e+00
Energy of MO: 9 unocc 1.499630e-01 4.080732e+00
Energy of MO: 10 unocc 1.560123e-01 4.245345e+00
Energy of MO: 11 unocc 1.730921e-01 4.710112e+00
Energy of MO: 12 unocc 1.800516e-01 4.899494e+00
Energy of MO: 13 unocc 1.834913e-01 4.993092e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212305e+01 -3.298876e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.182517e+01 5.938980e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02
Elapsed time(omp) for the SCF = 0.084202[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
Electronic
(inc. core rep.): -1.212575e+01 -3.299611e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 4
========== START: MC step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.298522e-03 0.000000e+00
SCF iter 1 3.458977e-04 5.803273e-03
SCF iter 2 1.173371e-04 1.555087e-03
SCF iter 3 4.839436e-05 4.708650e-04
SCF iter 4 2.231598e-05 1.610249e-04
SCF iter 5 1.087915e-05 9.241169e-05
SCF iter 6 2.038559e-07 5.249746e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.269293e+00 -3.453949e+01
Energy of MO: 1 occ -8.297112e-01 -2.257777e+01
Energy of MO: 2 occ -5.666672e-01 -1.541992e+01
Energy of MO: 3 occ -5.640918e-01 -1.534984e+01
Energy of MO: 4 occ -4.996845e-01 -1.359722e+01
Energy of MO: 5 occ -4.420741e-01 -1.202954e+01
Energy of MO: 6 occ -4.381067e-01 -1.192159e+01
Energy of MO: 7 unocc 1.457831e-01 3.966993e+00
Energy of MO: 8 unocc 1.480118e-01 4.027638e+00
Energy of MO: 9 unocc 1.506276e-01 4.098819e+00
Energy of MO: 10 unocc 1.551598e-01 4.222148e+00
Energy of MO: 11 unocc 1.739130e-01 4.732453e+00
Energy of MO: 12 unocc 1.802438e-01 4.904722e+00
Energy of MO: 13 unocc 1.836537e-01 4.997511e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212612e+01 -3.299710e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.188459e+01 5.955148e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02
Elapsed time(omp) for the SCF = 0.075581[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.188459e+01 5.955148e+02
Electronic
(inc. core rep.): -1.212612e+01 -3.299710e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04
Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03
Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04
Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01
Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01
Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01
Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01
Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 5
Transition Rate: 0.400000
********** DONE: Monte Carlo **********
Summary for memory usage:
Max Heap: 0.404896[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.48[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.498761[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1_force.in 0000644 0001750 0001750 00000001264 12423226372 016074 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 0
dt 0.05
MD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_force.dat 0000644 0001750 0001750 00000105050 12423226372 016513 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:42 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
MD conditions:
Electronic eigenstate: 0
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 0 | dt | 0.05 | md_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.719166e-01 0.000000e+00
SCF iter 2 7.840671e-02 4.723847e-01
SCF iter 3 3.471404e-02 3.319511e-01
SCF iter 4 1.552814e-02 1.561359e-01
SCF iter 5 6.989448e-03 6.958212e-02
SCF iter 6 2.887553e-05 3.100177e-02 on
SCF iter 7 6.785041e-06 1.543428e-04 on
SCF iter 8 2.577452e-06 3.755984e-05 on
SCF iter 9 5.501233e-07 1.213723e-05 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315630e+00 -3.580040e+01
Energy of MO: 1 occ -9.012459e-01 -2.452434e+01
Energy of MO: 2 occ -5.665117e-01 -1.541569e+01
Energy of MO: 3 occ -5.600988e-01 -1.524119e+01
Energy of MO: 4 occ -4.863008e-01 -1.323303e+01
Energy of MO: 5 occ -4.692403e-01 -1.276878e+01
Energy of MO: 6 occ -4.631586e-01 -1.260329e+01
Energy of MO: 7 unocc 1.376577e-01 3.745888e+00
Energy of MO: 8 unocc 1.425368e-01 3.878655e+00
Energy of MO: 9 unocc 1.581580e-01 4.303733e+00
Energy of MO: 10 unocc 1.722615e-01 4.687511e+00
Energy of MO: 11 unocc 1.780244e-01 4.844330e+00
Energy of MO: 12 unocc 2.129567e-01 5.794894e+00
Energy of MO: 13 unocc 2.198782e-01 5.983239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255203e+01 -3.415609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207380e+01 6.006635e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736798e-02 -1.717367e+01
Elapsed time(omp) for the SCF = 0.083030[s].
********** DONE: MNDO-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.207380e+01 6.006635e+02
Electronic
(inc. core rep.): -1.255203e+01 -3.415609e+02
Total: -1.255203e+01 -3.415609e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.412213e-07 0.000000e+00
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315627e+00 -3.580032e+01
Energy of MO: 1 occ -9.012452e-01 -2.452433e+01
Energy of MO: 2 occ -5.665094e-01 -1.541563e+01
Energy of MO: 3 occ -5.600986e-01 -1.524118e+01
Energy of MO: 4 occ -4.863004e-01 -1.323301e+01
Energy of MO: 5 occ -4.692394e-01 -1.276875e+01
Energy of MO: 6 occ -4.631590e-01 -1.260330e+01
Energy of MO: 7 unocc 1.376582e-01 3.745900e+00
Energy of MO: 8 unocc 1.425356e-01 3.878622e+00
Energy of MO: 9 unocc 1.581576e-01 4.303720e+00
Energy of MO: 10 unocc 1.722617e-01 4.687518e+00
Energy of MO: 11 unocc 1.780231e-01 4.844293e+00
Energy of MO: 12 unocc 2.129557e-01 5.794866e+00
Energy of MO: 13 unocc 2.198770e-01 5.983206e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255204e+01 -3.415610e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207377e+01 6.006626e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736950e-02 -1.717462e+01
Elapsed time(omp) for the SCF = 0.068588[s].
********** DONE: MNDO-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.518105e-06 4.131007e-05
Core repulsion: 2.207377e+01 6.006626e+02
Electronic
(inc. core rep.): -1.255204e+01 -3.415610e+02
Total: -1.255203e+01 -3.415609e+02
Error: 3.074803e-10 8.367031e-09
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07
Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03
Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04
Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01
Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01
Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01
Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01
Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02
Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04
Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04
Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02
Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03
Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03
Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04
Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.325186e-06 0.000000e+00
SCF iter 1 6.932742e-07 1.082689e-05
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315619e+00 -3.580010e+01
Energy of MO: 1 occ -9.012435e-01 -2.452428e+01
Energy of MO: 2 occ -5.665028e-01 -1.541545e+01
Energy of MO: 3 occ -5.600987e-01 -1.524118e+01
Energy of MO: 4 occ -4.862995e-01 -1.323299e+01
Energy of MO: 5 occ -4.692370e-01 -1.276869e+01
Energy of MO: 6 occ -4.631612e-01 -1.260336e+01
Energy of MO: 7 unocc 1.376600e-01 3.745948e+00
Energy of MO: 8 unocc 1.425323e-01 3.878531e+00
Energy of MO: 9 unocc 1.581566e-01 4.303695e+00
Energy of MO: 10 unocc 1.722634e-01 4.687562e+00
Energy of MO: 11 unocc 1.780197e-01 4.844201e+00
Energy of MO: 12 unocc 2.129530e-01 5.794793e+00
Energy of MO: 13 unocc 2.198736e-01 5.983114e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255204e+01 -3.415611e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207366e+01 6.006596e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.737405e-02 -1.717747e+01
Elapsed time(omp) for the SCF = 0.129179[s].
********** DONE: MNDO-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 6.067769e-06 1.651137e-04
Core repulsion: 2.207366e+01 6.006596e+02
Electronic
(inc. core rep.): -1.255204e+01 -3.415611e+02
Total: -1.255203e+01 -3.415609e+02
Error: 1.227439e-09 3.340060e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06
Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03
Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04
Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01
Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01
Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01
Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01
Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02
Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03
Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04
Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02
Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02
Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03
Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04
Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.742144e-06 0.000000e+00
SCF iter 1 1.115919e-06 1.745195e-05
SCF iter 2 3.841223e-07 4.927566e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315606e+00 -3.579974e+01
Energy of MO: 1 occ -9.012407e-01 -2.452420e+01
Energy of MO: 2 occ -5.664920e-01 -1.541515e+01
Energy of MO: 3 occ -5.600991e-01 -1.524119e+01
Energy of MO: 4 occ -4.862981e-01 -1.323295e+01
Energy of MO: 5 occ -4.692330e-01 -1.276858e+01
Energy of MO: 6 occ -4.631650e-01 -1.260346e+01
Energy of MO: 7 unocc 1.376628e-01 3.746025e+00
Energy of MO: 8 unocc 1.425265e-01 3.878375e+00
Energy of MO: 9 unocc 1.581549e-01 4.303650e+00
Energy of MO: 10 unocc 1.722659e-01 4.687632e+00
Energy of MO: 11 unocc 1.780139e-01 4.844044e+00
Energy of MO: 12 unocc 2.129484e-01 5.794667e+00
Energy of MO: 13 unocc 2.198679e-01 5.982957e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255205e+01 -3.415613e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207347e+01 6.006546e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.738162e-02 -1.718222e+01
Elapsed time(omp) for the SCF = 0.090388[s].
********** DONE: MNDO-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.363520e-05 3.710356e-04
Core repulsion: 2.207347e+01 6.006546e+02
Electronic
(inc. core rep.): -1.255205e+01 -3.415613e+02
Total: -1.255203e+01 -3.415609e+02
Error: 2.730806e-09 7.430960e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06
Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03
Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04
Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01
Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01
Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01
Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01
Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02
Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03
Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03
Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02
Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02
Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03
Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04
Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.058172e-06 0.000000e+00
SCF iter 1 1.496034e-06 2.360642e-05
SCF iter 2 5.110206e-07 6.639150e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315587e+00 -3.579924e+01
Energy of MO: 1 occ -9.012369e-01 -2.452410e+01
Energy of MO: 2 occ -5.664768e-01 -1.541474e+01
Energy of MO: 3 occ -5.600996e-01 -1.524121e+01
Energy of MO: 4 occ -4.862962e-01 -1.323290e+01
Energy of MO: 5 occ -4.692276e-01 -1.276844e+01
Energy of MO: 6 occ -4.631702e-01 -1.260360e+01
Energy of MO: 7 unocc 1.376667e-01 3.746131e+00
Energy of MO: 8 unocc 1.425185e-01 3.878158e+00
Energy of MO: 9 unocc 1.581526e-01 4.303585e+00
Energy of MO: 10 unocc 1.722695e-01 4.687729e+00
Energy of MO: 11 unocc 1.780058e-01 4.843824e+00
Energy of MO: 12 unocc 2.129419e-01 5.794491e+00
Energy of MO: 13 unocc 2.198598e-01 5.982737e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255206e+01 -3.415616e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207322e+01 6.006477e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.739219e-02 -1.718885e+01
Elapsed time(omp) for the SCF = 0.091210[s].
********** DONE: MNDO-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.419743e-05 6.584509e-04
Core repulsion: 2.207322e+01 6.006477e+02
Electronic
(inc. core rep.): -1.255206e+01 -3.415616e+02
Total: -1.255203e+01 -3.415609e+02
Error: 4.810836e-09 1.309106e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06
Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03
Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04
Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01
Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01
Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01
Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01
Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02
Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03
Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03
Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02
Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02
Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03
Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04
Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.501280e-06 0.000000e+00
SCF iter 1 1.923457e-06 3.033995e-05
SCF iter 2 6.571506e-07 8.534617e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315563e+00 -3.579859e+01
Energy of MO: 1 occ -9.012320e-01 -2.452397e+01
Energy of MO: 2 occ -5.664574e-01 -1.541421e+01
Energy of MO: 3 occ -5.601002e-01 -1.524122e+01
Energy of MO: 4 occ -4.862939e-01 -1.323284e+01
Energy of MO: 5 occ -4.692206e-01 -1.276824e+01
Energy of MO: 6 occ -4.631768e-01 -1.260378e+01
Energy of MO: 7 unocc 1.376717e-01 3.746267e+00
Energy of MO: 8 unocc 1.425082e-01 3.877877e+00
Energy of MO: 9 unocc 1.581496e-01 4.303503e+00
Energy of MO: 10 unocc 1.722741e-01 4.687854e+00
Energy of MO: 11 unocc 1.779955e-01 4.843542e+00
Energy of MO: 12 unocc 2.129337e-01 5.794266e+00
Energy of MO: 13 unocc 2.198494e-01 5.982456e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255207e+01 -3.415620e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207289e+01 6.006388e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.740571e-02 -1.719734e+01
Elapsed time(omp) for the SCF = 0.090332[s].
********** DONE: MNDO-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.772241e-05 1.026487e-03
Core repulsion: 2.207289e+01 6.006388e+02
Electronic
(inc. core rep.): -1.255207e+01 -3.415620e+02
Total: -1.255203e+01 -3.415609e+02
Error: 7.500400e-09 2.040979e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05
Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03
Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04
Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01
Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01
Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01
Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01
Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02
Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03
Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03
Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01
Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02
Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03
Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04
Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.214736[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 3.89[s]. <<<<<
>>>>> Elapsed time: 4[s]. <<<<<
>>>>> Elapsed time(OMP): 3.97465[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_zindos_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001465 12423226372 021524 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 5
max_iter 200
max_dim 49
norm_tol 0.000001
exciton_energies yes
all_transition_dipole_moments yes
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_directCIS_singlet.in 0000644 0001750 0001750 00000001302 12423226372 020604 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c4h4s_zindos_directCIS_singlet.in 0000644 0001750 0001750 00000001276 12423226372 021352 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 100
active_vir 100
CIS_END
// thiophene
GEOMETRY
C -0.73431238 0.58077436 0.02000000
C 0.64291362 0.58077436 0.02300000
C 1.16828862 1.91304436 0.00000000
C 0.16182862 2.85309736 0.00000000
S -1.34880738 2.13594036 -0.01000000
H -1.36898738 -0.30317864 0.00000000
H 1.27456362 -0.30936764 0.00000000
H 2.23749762 2.13246836 0.00000000
H 0.30123662 3.93233336 0.01200000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo.dat 0000644 0001750 0001750 00000013206 12423226372 015336 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.719166e-01 0.000000e+00
SCF iter 2 7.840671e-02 4.723847e-01
SCF iter 3 3.471404e-02 3.319511e-01
SCF iter 4 1.552814e-02 1.561359e-01
SCF iter 5 6.989448e-03 6.958212e-02
SCF iter 6 2.887553e-05 3.100177e-02 on
SCF iter 7 6.785041e-06 1.543428e-04 on
SCF iter 8 2.577452e-06 3.755984e-05 on
SCF iter 9 5.501233e-07 1.213723e-05 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315630e+00 -3.580040e+01
Energy of MO: 1 occ -9.012459e-01 -2.452434e+01
Energy of MO: 2 occ -5.665117e-01 -1.541569e+01
Energy of MO: 3 occ -5.600988e-01 -1.524119e+01
Energy of MO: 4 occ -4.863008e-01 -1.323303e+01
Energy of MO: 5 occ -4.692403e-01 -1.276878e+01
Energy of MO: 6 occ -4.631586e-01 -1.260329e+01
Energy of MO: 7 unocc 1.376577e-01 3.745888e+00
Energy of MO: 8 unocc 1.425368e-01 3.878655e+00
Energy of MO: 9 unocc 1.581580e-01 4.303733e+00
Energy of MO: 10 unocc 1.722615e-01 4.687511e+00
Energy of MO: 11 unocc 1.780244e-01 4.844330e+00
Energy of MO: 12 unocc 2.129567e-01 5.794894e+00
Energy of MO: 13 unocc 2.198782e-01 5.983239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255203e+01 -3.415609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207380e+01 6.006635e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736798e-02 -1.717367e+01
Elapsed time(omp) for the SCF = 0.090880[s].
********** DONE: MNDO-SCF **********
Summary for memory usage:
Max Heap: 0.214472[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.09[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0968831[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1.dat 0000644 0001750 0001750 00000013053 12423226372 015057 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.608138e-01 0.000000e+00
SCF iter 2 7.616859e-02 4.486968e-01
SCF iter 3 3.465455e-02 3.048606e-01
SCF iter 4 1.582326e-02 1.511189e-01
SCF iter 5 7.251979e-03 6.936625e-02
SCF iter 6 3.397233e-05 3.152567e-02 on
SCF iter 7 8.153662e-06 1.834498e-04 on
SCF iter 8 3.220457e-06 4.045270e-05 on
SCF iter 9 5.871948e-07 1.421681e-05 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235274e+00 -3.361378e+01
Energy of MO: 1 occ -8.656521e-01 -2.355578e+01
Energy of MO: 2 occ -5.571086e-01 -1.515982e+01
Energy of MO: 3 occ -5.516951e-01 -1.501251e+01
Energy of MO: 4 occ -4.786097e-01 -1.302374e+01
Energy of MO: 5 occ -4.379987e-01 -1.191865e+01
Energy of MO: 6 occ -4.317765e-01 -1.174933e+01
Energy of MO: 7 unocc 1.524682e-01 4.148904e+00
Energy of MO: 8 unocc 1.566514e-01 4.262737e+00
Energy of MO: 9 unocc 1.686441e-01 4.589075e+00
Energy of MO: 10 unocc 1.840915e-01 5.009425e+00
Energy of MO: 11 unocc 1.861133e-01 5.064440e+00
Energy of MO: 12 unocc 1.890158e-01 5.143422e+00
Energy of MO: 13 unocc 1.950754e-01 5.308314e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390661e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193282e+01 5.968271e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
Elapsed time(omp) for the SCF = 0.031273[s].
********** DONE: AM1-SCF **********
Summary for memory usage:
Max Heap: 0.214472[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.033366[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_MC.in 0000644 0001750 0001750 00000001321 12423226372 015310 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MC
total_steps 5
electronic_state 0
temperature 300
step_width 0.05
seed 398
MC_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat 0000644 0001750 0001750 00000210651 12423226372 023073 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:37 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | yes |
active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 | max_dim | 49 |
norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330623e-01 0.000000e+00
SCF iter 2 7.094566e-02 3.770471e-01
SCF iter 3 3.809637e-02 2.647375e-01
SCF iter 4 2.039204e-02 1.598982e-01
SCF iter 5 1.088625e-02 8.769416e-02
SCF iter 6 4.432294e-05 4.687882e-02 on
SCF iter 7 1.298476e-05 2.256345e-04 on
SCF iter 8 4.134800e-06 7.632600e-05 on
SCF iter 9 1.530547e-06 2.296559e-05 on
SCF iter 10 2.618402e-07 6.763177e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296600e+00 -3.528257e+01
Energy of MO: 1 occ -8.489860e-01 -2.310227e+01
Energy of MO: 2 occ -5.677530e-01 -1.544947e+01
Energy of MO: 3 occ -5.624206e-01 -1.530436e+01
Energy of MO: 4 occ -4.997217e-01 -1.359823e+01
Energy of MO: 5 occ -4.381053e-01 -1.192155e+01
Energy of MO: 6 occ -4.317509e-01 -1.174863e+01
Energy of MO: 7 unocc 1.407288e-01 3.829457e+00
Energy of MO: 8 unocc 1.509286e-01 4.107010e+00
Energy of MO: 9 unocc 1.615462e-01 4.395930e+00
Energy of MO: 10 unocc 1.659177e-01 4.514887e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903692e-01 5.180251e+00
Energy of MO: 13 unocc 1.963613e-01 5.343305e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185255e+01 5.946430e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
Elapsed time(omp) for the SCF = 0.038915[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.046082[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.195785e-02
2-th excited: norm of the residual = 5.332534e-02
3-th excited: norm of the residual = 6.604740e-02
4-th excited: norm of the residual = 6.561983e-02
Davidson iter=1
1-th excited: norm of the residual = 2.083640e-02
2-th excited: norm of the residual = 2.366533e-02
3-th excited: norm of the residual = 2.524456e-02
4-th excited: norm of the residual = 3.013664e-02
Davidson iter=2
1-th excited: norm of the residual = 6.043994e-03
2-th excited: norm of the residual = 6.986389e-03
3-th excited: norm of the residual = 3.301289e-03
4-th excited: norm of the residual = 7.231368e-03
Davidson iter=3
1-th excited: norm of the residual = 2.043201e-03
2-th excited: norm of the residual = 2.396489e-03
3-th excited: norm of the residual = 3.180084e-03
4-th excited: norm of the residual = 6.854059e-03
Davidson iter=4
1-th excited: norm of the residual = 4.064773e-04
2-th excited: norm of the residual = 2.055838e-02
3-th excited: norm of the residual = 4.558608e-03
4-th excited: norm of the residual = 2.957414e-03
Davidson iter=5
1-th excited: norm of the residual = 4.151511e-03
2-th excited: norm of the residual = 1.030603e-02
3-th excited: norm of the residual = 1.005128e-03
4-th excited: norm of the residual = 1.639663e-03
Davidson iter=6
1-th excited: norm of the residual = 4.320722e-03
2-th excited: norm of the residual = 2.161578e-04
3-th excited: norm of the residual = 4.016107e-04
4-th excited: norm of the residual = 6.880831e-04
Davidson iter=7
1-th excited: norm of the residual = 3.100322e-04
2-th excited: norm of the residual = 1.394992e-05
3-th excited: norm of the residual = 3.160534e-05
4-th excited: norm of the residual = 6.687377e-05
Davidson iter=8
1-th excited: norm of the residual = 3.668838e-05
2-th excited: norm of the residual = 1.687980e-06
3-th excited: norm of the residual = 3.908224e-06
4-th excited: norm of the residual = 7.705882e-06
Davidson iter=9
1-th excited: norm of the residual = 1.461213e-06
2-th excited: norm of the residual = 6.620120e-08
3-th excited: norm of the residual = 1.889465e-07
4-th excited: norm of the residual = 7.624247e-07
Davidson iter=10
1-th excited: norm of the residual = 1.434818e-07
2-th excited: norm of the residual = 8.197562e-09
3-th excited: norm of the residual = 5.067223e-08
4-th excited: norm of the residual = 5.625616e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02
Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02
Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01
Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02
Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02
Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01
Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01
Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00
Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00
Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01
Elapsed time(omp) for the CIS = 0.186192[s].
********** DONE: PM3/PDDG-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185255e+01 5.946430e+02
Electronic
(inc. core rep.): -1.202047e+01 -3.270963e+02
Total: -1.202047e+01 -3.270963e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.926112e-07 0.000000e+00
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296598e+00 -3.528252e+01
Energy of MO: 1 occ -8.489852e-01 -2.310225e+01
Energy of MO: 2 occ -5.677515e-01 -1.544943e+01
Energy of MO: 3 occ -5.624201e-01 -1.530435e+01
Energy of MO: 4 occ -4.997233e-01 -1.359827e+01
Energy of MO: 5 occ -4.381037e-01 -1.192150e+01
Energy of MO: 6 occ -4.317503e-01 -1.174862e+01
Energy of MO: 7 unocc 1.407285e-01 3.829448e+00
Energy of MO: 8 unocc 1.509288e-01 4.107014e+00
Energy of MO: 9 unocc 1.615459e-01 4.395922e+00
Energy of MO: 10 unocc 1.659166e-01 4.514858e+00
Energy of MO: 11 unocc 1.792997e-01 4.879032e+00
Energy of MO: 12 unocc 1.903694e-01 5.180256e+00
Energy of MO: 13 unocc 1.963601e-01 5.343273e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185253e+01 5.946423e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02
Elapsed time(omp) for the SCF = 0.027745[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.047657[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.195800e-02
2-th excited: norm of the residual = 5.332578e-02
3-th excited: norm of the residual = 6.604723e-02
4-th excited: norm of the residual = 6.561992e-02
Davidson iter=1
1-th excited: norm of the residual = 2.083675e-02
2-th excited: norm of the residual = 2.366469e-02
3-th excited: norm of the residual = 2.524453e-02
4-th excited: norm of the residual = 3.013470e-02
Davidson iter=2
1-th excited: norm of the residual = 6.043952e-03
2-th excited: norm of the residual = 6.985696e-03
3-th excited: norm of the residual = 3.300683e-03
4-th excited: norm of the residual = 7.229523e-03
Davidson iter=3
1-th excited: norm of the residual = 2.043155e-03
2-th excited: norm of the residual = 2.395862e-03
3-th excited: norm of the residual = 3.178920e-03
4-th excited: norm of the residual = 6.850429e-03
Davidson iter=4
1-th excited: norm of the residual = 4.063218e-04
2-th excited: norm of the residual = 2.056242e-02
3-th excited: norm of the residual = 4.560938e-03
4-th excited: norm of the residual = 2.958121e-03
Davidson iter=5
1-th excited: norm of the residual = 4.143252e-03
2-th excited: norm of the residual = 1.031182e-02
3-th excited: norm of the residual = 1.004744e-03
4-th excited: norm of the residual = 1.639635e-03
Davidson iter=6
1-th excited: norm of the residual = 4.320655e-03
2-th excited: norm of the residual = 2.158519e-04
3-th excited: norm of the residual = 4.013546e-04
4-th excited: norm of the residual = 6.879333e-04
Davidson iter=7
1-th excited: norm of the residual = 3.100703e-04
2-th excited: norm of the residual = 1.393222e-05
3-th excited: norm of the residual = 3.158977e-05
4-th excited: norm of the residual = 6.687324e-05
Davidson iter=8
1-th excited: norm of the residual = 3.670309e-05
2-th excited: norm of the residual = 1.686340e-06
3-th excited: norm of the residual = 3.907232e-06
4-th excited: norm of the residual = 7.705857e-06
Davidson iter=9
1-th excited: norm of the residual = 1.460702e-06
2-th excited: norm of the residual = 6.609508e-08
3-th excited: norm of the residual = 1.887423e-07
4-th excited: norm of the residual = 7.616017e-07
Davidson iter=10
1-th excited: norm of the residual = 1.434097e-07
2-th excited: norm of the residual = 8.188811e-09
3-th excited: norm of the residual = 5.062465e-08
4-th excited: norm of the residual = 5.620890e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9)
Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7)
Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7)
Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01
Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02
Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02
Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01
Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02
Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02
Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02
Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01
Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01
Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00
Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00
Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01
Elapsed time(omp) for the CIS = 0.172581[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.356307e-06 3.690729e-05
Core repulsion: 2.185253e+01 5.946423e+02
Electronic
(inc. core rep.): -1.202047e+01 -3.270963e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.381869e-07 -3.760287e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07
Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03
Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04
Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01
Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01
Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01
Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01
Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03
Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03
Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03
Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02
Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03
Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03
Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03
Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.288970e-06 0.000000e+00
SCF iter 1 7.844607e-07 8.452274e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296593e+00 -3.528237e+01
Energy of MO: 1 occ -8.489827e-01 -2.310218e+01
Energy of MO: 2 occ -5.677470e-01 -1.544931e+01
Energy of MO: 3 occ -5.624188e-01 -1.530432e+01
Energy of MO: 4 occ -4.997285e-01 -1.359841e+01
Energy of MO: 5 occ -4.380984e-01 -1.192136e+01
Energy of MO: 6 occ -4.317480e-01 -1.174856e+01
Energy of MO: 7 unocc 1.407276e-01 3.829422e+00
Energy of MO: 8 unocc 1.509291e-01 4.107022e+00
Energy of MO: 9 unocc 1.615447e-01 4.395891e+00
Energy of MO: 10 unocc 1.659129e-01 4.514756e+00
Energy of MO: 11 unocc 1.793012e-01 4.879073e+00
Energy of MO: 12 unocc 1.903699e-01 5.180269e+00
Energy of MO: 13 unocc 1.963564e-01 5.343173e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185245e+01 5.946402e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02
Elapsed time(omp) for the SCF = 0.024431[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.040435[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.195872e-02
2-th excited: norm of the residual = 5.332725e-02
3-th excited: norm of the residual = 6.604669e-02
4-th excited: norm of the residual = 6.562014e-02
Davidson iter=1
1-th excited: norm of the residual = 2.083781e-02
2-th excited: norm of the residual = 2.366282e-02
3-th excited: norm of the residual = 2.524448e-02
4-th excited: norm of the residual = 3.012889e-02
Davidson iter=2
1-th excited: norm of the residual = 6.043765e-03
2-th excited: norm of the residual = 6.983535e-03
3-th excited: norm of the residual = 3.298924e-03
4-th excited: norm of the residual = 7.223999e-03
Davidson iter=3
1-th excited: norm of the residual = 2.042976e-03
2-th excited: norm of the residual = 2.393989e-03
3-th excited: norm of the residual = 3.175728e-03
4-th excited: norm of the residual = 6.839929e-03
Davidson iter=4
1-th excited: norm of the residual = 4.059140e-04
2-th excited: norm of the residual = 2.057346e-02
3-th excited: norm of the residual = 4.567306e-03
4-th excited: norm of the residual = 2.960036e-03
Davidson iter=5
1-th excited: norm of the residual = 4.128347e-03
2-th excited: norm of the residual = 1.032494e-02
3-th excited: norm of the residual = 1.003657e-03
4-th excited: norm of the residual = 1.639563e-03
Davidson iter=6
1-th excited: norm of the residual = 4.319813e-03
2-th excited: norm of the residual = 2.149435e-04
3-th excited: norm of the residual = 4.005669e-04
4-th excited: norm of the residual = 6.874207e-04
Davidson iter=7
1-th excited: norm of the residual = 3.101360e-04
2-th excited: norm of the residual = 1.388039e-05
3-th excited: norm of the residual = 3.154135e-05
4-th excited: norm of the residual = 6.686601e-05
Davidson iter=8
1-th excited: norm of the residual = 3.674469e-05
2-th excited: norm of the residual = 1.681707e-06
3-th excited: norm of the residual = 3.904394e-06
4-th excited: norm of the residual = 7.705515e-06
Davidson iter=9
1-th excited: norm of the residual = 1.458792e-06
2-th excited: norm of the residual = 6.577706e-08
3-th excited: norm of the residual = 1.880986e-07
4-th excited: norm of the residual = 7.590961e-07
Davidson iter=10
1-th excited: norm of the residual = 1.431473e-07
2-th excited: norm of the residual = 8.163129e-09
3-th excited: norm of the residual = 5.048158e-08
4-th excited: norm of the residual = 5.607494e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9)
Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7)
Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7)
Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01
Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02
Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02
Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01
Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02
Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02
Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02
Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01
Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01
Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00
Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00
Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01
Elapsed time(omp) for the CIS = 0.159483[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.423037e-06 1.475695e-04
Core repulsion: 2.185245e+01 5.946402e+02
Electronic
(inc. core rep.): -1.202048e+01 -3.270964e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.536696e-07 -4.181595e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07
Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03
Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04
Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01
Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01
Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01
Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01
Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02
Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03
Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03
Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02
Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02
Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03
Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03
Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.709001e-06 0.000000e+00
SCF iter 1 1.277672e-06 1.365805e-05
SCF iter 2 4.886455e-07 4.221653e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296584e+00 -3.528214e+01
Energy of MO: 1 occ -8.489785e-01 -2.310207e+01
Energy of MO: 2 occ -5.677395e-01 -1.544910e+01
Energy of MO: 3 occ -5.624167e-01 -1.530426e+01
Energy of MO: 4 occ -4.997374e-01 -1.359866e+01
Energy of MO: 5 occ -4.380896e-01 -1.192112e+01
Energy of MO: 6 occ -4.317444e-01 -1.174846e+01
Energy of MO: 7 unocc 1.407259e-01 3.829378e+00
Energy of MO: 8 unocc 1.509294e-01 4.107032e+00
Energy of MO: 9 unocc 1.615426e-01 4.395833e+00
Energy of MO: 10 unocc 1.659065e-01 4.514583e+00
Energy of MO: 11 unocc 1.793037e-01 4.879142e+00
Energy of MO: 12 unocc 1.903706e-01 5.180290e+00
Energy of MO: 13 unocc 1.963503e-01 5.343007e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346775e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185232e+01 5.946368e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02
Elapsed time(omp) for the SCF = 0.022981[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.041878[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.196001e-02
2-th excited: norm of the residual = 5.332977e-02
3-th excited: norm of the residual = 6.604579e-02
4-th excited: norm of the residual = 6.562049e-02
Davidson iter=1
1-th excited: norm of the residual = 2.083958e-02
2-th excited: norm of the residual = 2.365974e-02
3-th excited: norm of the residual = 2.524440e-02
4-th excited: norm of the residual = 3.011916e-02
Davidson iter=2
1-th excited: norm of the residual = 6.043437e-03
2-th excited: norm of the residual = 6.979920e-03
3-th excited: norm of the residual = 3.295996e-03
4-th excited: norm of the residual = 7.214745e-03
Davidson iter=3
1-th excited: norm of the residual = 2.042668e-03
2-th excited: norm of the residual = 2.390883e-03
3-th excited: norm of the residual = 3.170434e-03
4-th excited: norm of the residual = 6.822426e-03
Davidson iter=4
1-th excited: norm of the residual = 4.052502e-04
2-th excited: norm of the residual = 2.059179e-02
3-th excited: norm of the residual = 4.578130e-03
4-th excited: norm of the residual = 2.963234e-03
Davidson iter=5
1-th excited: norm of the residual = 4.105673e-03
2-th excited: norm of the residual = 1.034597e-02
3-th excited: norm of the residual = 1.001885e-03
4-th excited: norm of the residual = 1.639458e-03
Davidson iter=6
1-th excited: norm of the residual = 4.318232e-03
2-th excited: norm of the residual = 2.134339e-04
3-th excited: norm of the residual = 3.992535e-04
4-th excited: norm of the residual = 6.865417e-04
Davidson iter=7
1-th excited: norm of the residual = 3.102372e-04
2-th excited: norm of the residual = 1.379460e-05
3-th excited: norm of the residual = 3.146088e-05
4-th excited: norm of the residual = 6.685204e-05
Davidson iter=8
1-th excited: norm of the residual = 3.681376e-05
2-th excited: norm of the residual = 1.674058e-06
3-th excited: norm of the residual = 3.899749e-06
4-th excited: norm of the residual = 7.704880e-06
Davidson iter=9
1-th excited: norm of the residual = 1.455574e-06
2-th excited: norm of the residual = 6.525124e-08
3-th excited: norm of the residual = 1.870297e-07
4-th excited: norm of the residual = 7.549009e-07
Davidson iter=10
1-th excited: norm of the residual = 1.427034e-07
2-th excited: norm of the residual = 8.119546e-09
3-th excited: norm of the residual = 5.024219e-08
4-th excited: norm of the residual = 5.584896e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9)
Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7)
Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7)
Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01
Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02
Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02
Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01
Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02
Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02
Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02
Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01
Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01
Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00
Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00
Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01
Elapsed time(omp) for the CIS = 0.155733[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.219377e-05 3.318121e-04
Core repulsion: 2.185232e+01 5.946368e+02
Electronic
(inc. core rep.): -1.202048e+01 -3.270966e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.159960e-07 -3.156437e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06
Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03
Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04
Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01
Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01
Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01
Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01
Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02
Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03
Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03
Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02
Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02
Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03
Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03
Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.980385e-06 0.000000e+00
SCF iter 1 1.705757e-06 1.852029e-05
SCF iter 2 6.498386e-07 5.630177e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296572e+00 -3.528180e+01
Energy of MO: 1 occ -8.489727e-01 -2.310191e+01
Energy of MO: 2 occ -5.677289e-01 -1.544881e+01
Energy of MO: 3 occ -5.624137e-01 -1.530418e+01
Energy of MO: 4 occ -4.997497e-01 -1.359899e+01
Energy of MO: 5 occ -4.380773e-01 -1.192079e+01
Energy of MO: 6 occ -4.317393e-01 -1.174832e+01
Energy of MO: 7 unocc 1.407236e-01 3.829314e+00
Energy of MO: 8 unocc 1.509300e-01 4.107047e+00
Energy of MO: 9 unocc 1.615397e-01 4.395755e+00
Energy of MO: 10 unocc 1.658977e-01 4.514342e+00
Energy of MO: 11 unocc 1.793072e-01 4.879236e+00
Energy of MO: 12 unocc 1.903717e-01 5.180319e+00
Energy of MO: 13 unocc 1.963417e-01 5.342773e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229908e+01 -3.346776e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185214e+01 5.946319e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02
Elapsed time(omp) for the SCF = 0.025242[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.038853[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.196173e-02
2-th excited: norm of the residual = 5.333322e-02
3-th excited: norm of the residual = 6.604454e-02
4-th excited: norm of the residual = 6.562099e-02
Davidson iter=1
1-th excited: norm of the residual = 2.084204e-02
2-th excited: norm of the residual = 2.365542e-02
3-th excited: norm of the residual = 2.524428e-02
4-th excited: norm of the residual = 3.010560e-02
Davidson iter=2
1-th excited: norm of the residual = 6.042989e-03
2-th excited: norm of the residual = 6.974896e-03
3-th excited: norm of the residual = 3.291920e-03
4-th excited: norm of the residual = 7.201834e-03
Davidson iter=3
1-th excited: norm of the residual = 2.042244e-03
2-th excited: norm of the residual = 2.386558e-03
3-th excited: norm of the residual = 3.163003e-03
4-th excited: norm of the residual = 6.797959e-03
Davidson iter=4
1-th excited: norm of the residual = 4.043172e-04
2-th excited: norm of the residual = 2.061769e-02
3-th excited: norm of the residual = 4.593633e-03
4-th excited: norm of the residual = 2.967781e-03
Davidson iter=5
1-th excited: norm of the residual = 4.070963e-03
2-th excited: norm of the residual = 1.037641e-02
3-th excited: norm of the residual = 9.993762e-04
4-th excited: norm of the residual = 1.639307e-03
Davidson iter=6
1-th excited: norm of the residual = 4.316238e-03
2-th excited: norm of the residual = 2.113336e-04
3-th excited: norm of the residual = 3.974295e-04
4-th excited: norm of the residual = 6.853434e-04
Davidson iter=7
1-th excited: norm of the residual = 3.103957e-04
2-th excited: norm of the residual = 1.367487e-05
3-th excited: norm of the residual = 3.134921e-05
4-th excited: norm of the residual = 6.683524e-05
Davidson iter=8
1-th excited: norm of the residual = 3.691220e-05
2-th excited: norm of the residual = 1.663322e-06
3-th excited: norm of the residual = 3.893272e-06
4-th excited: norm of the residual = 7.704456e-06
Davidson iter=9
1-th excited: norm of the residual = 1.451263e-06
2-th excited: norm of the residual = 6.452460e-08
3-th excited: norm of the residual = 1.855567e-07
4-th excited: norm of the residual = 7.490565e-07
Davidson iter=10
1-th excited: norm of the residual = 1.420980e-07
2-th excited: norm of the residual = 8.057271e-09
3-th excited: norm of the residual = 4.991003e-08
4-th excited: norm of the residual = 5.552991e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9)
Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7)
Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7)
Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01
Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02
Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02
Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01
Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02
Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02
Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02
Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01
Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01
Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00
Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00
Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01
Elapsed time(omp) for the CIS = 0.148746[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.165783e-05 5.893441e-04
Core repulsion: 2.185214e+01 5.946319e+02
Electronic
(inc. core rep.): -1.202049e+01 -3.270969e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.324459e-07 -3.604065e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06
Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03
Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04
Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01
Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01
Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01
Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01
Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02
Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03
Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03
Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02
Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02
Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03
Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03
Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.408187e-06 0.000000e+00
SCF iter 1 2.195468e-06 2.382329e-05
SCF iter 2 8.365971e-07 7.246604e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296556e+00 -3.528138e+01
Energy of MO: 1 occ -8.489653e-01 -2.310171e+01
Energy of MO: 2 occ -5.677154e-01 -1.544845e+01
Energy of MO: 3 occ -5.624098e-01 -1.530407e+01
Energy of MO: 4 occ -4.997655e-01 -1.359942e+01
Energy of MO: 5 occ -4.380615e-01 -1.192036e+01
Energy of MO: 6 occ -4.317328e-01 -1.174814e+01
Energy of MO: 7 unocc 1.407206e-01 3.829233e+00
Energy of MO: 8 unocc 1.509307e-01 4.107066e+00
Energy of MO: 9 unocc 1.615360e-01 4.395655e+00
Energy of MO: 10 unocc 1.658863e-01 4.514033e+00
Energy of MO: 11 unocc 1.793117e-01 4.879357e+00
Energy of MO: 12 unocc 1.903730e-01 5.180355e+00
Energy of MO: 13 unocc 1.963307e-01 5.342474e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229908e+01 -3.346778e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185192e+01 5.946256e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02
Elapsed time(omp) for the SCF = 0.025149[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.038030[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.196394e-02
2-th excited: norm of the residual = 5.333766e-02
3-th excited: norm of the residual = 6.604293e-02
4-th excited: norm of the residual = 6.562163e-02
Davidson iter=1
1-th excited: norm of the residual = 2.084521e-02
2-th excited: norm of the residual = 2.364986e-02
3-th excited: norm of the residual = 2.524415e-02
4-th excited: norm of the residual = 3.008823e-02
Davidson iter=2
1-th excited: norm of the residual = 6.042409e-03
2-th excited: norm of the residual = 6.968450e-03
3-th excited: norm of the residual = 3.286697e-03
4-th excited: norm of the residual = 7.185252e-03
Davidson iter=3
1-th excited: norm of the residual = 2.041698e-03
2-th excited: norm of the residual = 2.381025e-03
3-th excited: norm of the residual = 3.153468e-03
4-th excited: norm of the residual = 6.766578e-03
Davidson iter=4
1-th excited: norm of the residual = 4.031287e-04
2-th excited: norm of the residual = 2.065111e-02
3-th excited: norm of the residual = 4.614020e-03
4-th excited: norm of the residual = 2.973682e-03
Davidson iter=5
1-th excited: norm of the residual = 4.025710e-03
2-th excited: norm of the residual = 1.041551e-02
3-th excited: norm of the residual = 9.961249e-04
4-th excited: norm of the residual = 1.639106e-03
Davidson iter=6
1-th excited: norm of the residual = 4.313747e-03
2-th excited: norm of the residual = 2.086380e-04
3-th excited: norm of the residual = 3.950906e-04
4-th excited: norm of the residual = 6.838154e-04
Davidson iter=7
1-th excited: norm of the residual = 3.106066e-04
2-th excited: norm of the residual = 1.352087e-05
3-th excited: norm of the residual = 3.120587e-05
4-th excited: norm of the residual = 6.681459e-05
Davidson iter=8
1-th excited: norm of the residual = 3.704016e-05
2-th excited: norm of the residual = 1.649429e-06
3-th excited: norm of the residual = 3.884930e-06
4-th excited: norm of the residual = 7.704377e-06
Davidson iter=9
1-th excited: norm of the residual = 1.445904e-06
2-th excited: norm of the residual = 6.360068e-08
3-th excited: norm of the residual = 1.836903e-07
4-th excited: norm of the residual = 7.415911e-07
Davidson iter=10
1-th excited: norm of the residual = 1.413303e-07
2-th excited: norm of the residual = 7.975186e-09
3-th excited: norm of the residual = 4.948420e-08
4-th excited: norm of the residual = 5.511624e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9)
Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7)
Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7)
Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01
Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02
Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02
Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01
Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02
Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02
Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02
Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01
Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01
Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00
Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00
Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01
Elapsed time(omp) for the CIS = 0.154011[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.380019e-05 9.197574e-04
Core repulsion: 2.185192e+01 5.946256e+02
Electronic
(inc. core rep.): -1.202050e+01 -3.270972e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.510680e-07 -4.110801e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06
Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03
Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04
Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01
Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01
Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01
Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01
Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02
Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03
Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03
Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02
Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02
Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03
Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03
Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.261504[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 3.31[s]. <<<<<
>>>>> Elapsed time: 3[s]. <<<<<
>>>>> Elapsed time(OMP): 3.32597[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_indo.in 0000644 0001750 0001750 00000001170 12423226372 015165 0 ustar mbanck mbanck THEORY
indo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_directCIS_singlet_force.dat 0000644 0001750 0001750 00000555402 12423226372 022544 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:31 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | no |
active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330623e-01 0.000000e+00
SCF iter 2 7.094566e-02 3.770471e-01
SCF iter 3 3.809637e-02 2.647375e-01
SCF iter 4 2.039204e-02 1.598982e-01
SCF iter 5 1.088625e-02 8.769416e-02
SCF iter 6 4.432294e-05 4.687882e-02 on
SCF iter 7 1.298476e-05 2.256345e-04 on
SCF iter 8 4.134800e-06 7.632600e-05 on
SCF iter 9 1.530547e-06 2.296559e-05 on
SCF iter 10 2.618402e-07 6.763177e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296600e+00 -3.528257e+01
Energy of MO: 1 occ -8.489860e-01 -2.310227e+01
Energy of MO: 2 occ -5.677530e-01 -1.544947e+01
Energy of MO: 3 occ -5.624206e-01 -1.530436e+01
Energy of MO: 4 occ -4.997217e-01 -1.359823e+01
Energy of MO: 5 occ -4.381053e-01 -1.192155e+01
Energy of MO: 6 occ -4.317509e-01 -1.174863e+01
Energy of MO: 7 unocc 1.407288e-01 3.829457e+00
Energy of MO: 8 unocc 1.509286e-01 4.107010e+00
Energy of MO: 9 unocc 1.615462e-01 4.395930e+00
Energy of MO: 10 unocc 1.659177e-01 4.514887e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903692e-01 5.180251e+00
Energy of MO: 13 unocc 1.963613e-01 5.343305e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185255e+01 5.946430e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
Elapsed time(omp) for the SCF = 0.238415[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.163451[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8)
Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8)
Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13)
Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7)
Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10)
Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11)
Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11)
Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10)
Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9)
Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12)
Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12)
Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13)
Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8)
Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9)
Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10)
Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12)
Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13)
Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11)
Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7)
Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7)
Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8)
Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9)
Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8)
Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10)
Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9)
Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10)
Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11)
Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12)
Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11)
Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12)
Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13)
Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13)
Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7)
Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8)
Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9)
Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10)
Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11)
Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12)
Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13)
Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7)
Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8)
Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9)
Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10)
Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11)
Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12)
Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02
Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02
Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01
Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01
Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01
Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02
Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01
Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02
Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02
Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01
Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02
Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02
Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02
Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02
Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02
Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01
Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01
Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02
Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01
Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01
Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01
Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01
Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01
Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01
Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01
Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01
Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01
Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01
Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02
Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01
Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02
Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01
Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02
Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02
Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02
Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01
Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01
Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01
Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01
Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01
Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01
Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02
Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01
Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01
Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01
Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01
Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01
Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01
Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02
Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02
Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01
Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01
Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01
Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02
Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01
Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01
Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02
Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02
Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02
Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02
Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01
Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01
Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01
Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01
Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01
Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02
Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01
Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02
Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02
Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01
Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02
Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01
Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01
Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01
Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02
Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01
Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02
Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01
Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02
Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02
Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02
Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02
Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02
Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01
Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01
Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01
Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01
Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01
Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01
Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02
Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01
Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01
Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01
Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02
Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01
Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01
Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01
Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00
Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00
Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01
Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02
Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02
Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00
Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00
Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00
Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00
Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01
Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00
Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01
Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02
Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02
Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01
Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00
Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00
Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01
Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01
Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01
Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02
Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02
Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00
Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01
Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00
Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01
Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02
Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01
Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02
Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01
Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02
Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01
Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00
Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00
Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02
Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00
Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01
Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01
Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02
Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01
Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01
Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00
Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02
Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01
Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00
Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00
Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02
Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02
Elapsed time(omp) for the CIS = 0.214175[s].
********** DONE: PM3/PDDG-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185255e+01 5.946430e+02
Electronic
(inc. core rep.): -1.202047e+01 -3.270963e+02
Total: -1.202047e+01 -3.270963e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.926111e-07 0.000000e+00
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296598e+00 -3.528252e+01
Energy of MO: 1 occ -8.489852e-01 -2.310225e+01
Energy of MO: 2 occ -5.677515e-01 -1.544943e+01
Energy of MO: 3 occ -5.624201e-01 -1.530435e+01
Energy of MO: 4 occ -4.997233e-01 -1.359827e+01
Energy of MO: 5 occ -4.381037e-01 -1.192150e+01
Energy of MO: 6 occ -4.317503e-01 -1.174862e+01
Energy of MO: 7 unocc 1.407285e-01 3.829448e+00
Energy of MO: 8 unocc 1.509288e-01 4.107014e+00
Energy of MO: 9 unocc 1.615459e-01 4.395922e+00
Energy of MO: 10 unocc 1.659166e-01 4.514858e+00
Energy of MO: 11 unocc 1.792997e-01 4.879032e+00
Energy of MO: 12 unocc 1.903694e-01 5.180256e+00
Energy of MO: 13 unocc 1.963601e-01 5.343273e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185253e+01 5.946423e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02
Elapsed time(omp) for the SCF = 0.085367[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.106734[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9)
Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7)
Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7)
Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8)
Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8)
Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13)
Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7)
Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10)
Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11)
Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11)
Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10)
Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9)
Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12)
Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12)
Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13)
Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8)
Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9)
Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10)
Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12)
Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13)
Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11)
Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7)
Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7)
Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8)
Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9)
Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8)
Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10)
Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9)
Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10)
Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11)
Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12)
Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11)
Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12)
Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13)
Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13)
Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7)
Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8)
Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9)
Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10)
Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11)
Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12)
Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13)
Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7)
Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8)
Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9)
Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10)
Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11)
Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12)
Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01
Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02
Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02
Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01
Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01
Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01
Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02
Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01
Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02
Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02
Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01
Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02
Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02
Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02
Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02
Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02
Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01
Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01
Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02
Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01
Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01
Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01
Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01
Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01
Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01
Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01
Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01
Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01
Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01
Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02
Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01
Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02
Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01
Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02
Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02
Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02
Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01
Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01
Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01
Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01
Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01
Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01
Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02
Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01
Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01
Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01
Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01
Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01
Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01
Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02
Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02
Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02
Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01
Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01
Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01
Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02
Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01
Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01
Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02
Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02
Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02
Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02
Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01
Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01
Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01
Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01
Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01
Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02
Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01
Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02
Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02
Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01
Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02
Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01
Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01
Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01
Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02
Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01
Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02
Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01
Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02
Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02
Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02
Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02
Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02
Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01
Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01
Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01
Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01
Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01
Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01
Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02
Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01
Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01
Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01
Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02
Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01
Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01
Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01
Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00
Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00
Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01
Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02
Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02
Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00
Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00
Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00
Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00
Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01
Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00
Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01
Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02
Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02
Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01
Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00
Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00
Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01
Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01
Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01
Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02
Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02
Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00
Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01
Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00
Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01
Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02
Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01
Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02
Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01
Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02
Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01
Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00
Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00
Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02
Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00
Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01
Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01
Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02
Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01
Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01
Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00
Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02
Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01
Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00
Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00
Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02
Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02
Elapsed time(omp) for the CIS = 0.135962[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.356307e-06 3.690729e-05
Core repulsion: 2.185253e+01 5.946423e+02
Electronic
(inc. core rep.): -1.202047e+01 -3.270963e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.381869e-07 -3.760288e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07
Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03
Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04
Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01
Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01
Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01
Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01
Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03
Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03
Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03
Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02
Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03
Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03
Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03
Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.288970e-06 0.000000e+00
SCF iter 1 7.844606e-07 8.452273e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296593e+00 -3.528237e+01
Energy of MO: 1 occ -8.489827e-01 -2.310218e+01
Energy of MO: 2 occ -5.677470e-01 -1.544931e+01
Energy of MO: 3 occ -5.624188e-01 -1.530432e+01
Energy of MO: 4 occ -4.997285e-01 -1.359841e+01
Energy of MO: 5 occ -4.380984e-01 -1.192136e+01
Energy of MO: 6 occ -4.317480e-01 -1.174856e+01
Energy of MO: 7 unocc 1.407276e-01 3.829422e+00
Energy of MO: 8 unocc 1.509291e-01 4.107022e+00
Energy of MO: 9 unocc 1.615447e-01 4.395891e+00
Energy of MO: 10 unocc 1.659129e-01 4.514756e+00
Energy of MO: 11 unocc 1.793012e-01 4.879073e+00
Energy of MO: 12 unocc 1.903699e-01 5.180269e+00
Energy of MO: 13 unocc 1.963564e-01 5.343173e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185245e+01 5.946402e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02
Elapsed time(omp) for the SCF = 0.055563[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.083244[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9)
Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7)
Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7)
Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8)
Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8)
Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13)
Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7)
Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10)
Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11)
Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11)
Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10)
Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9)
Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12)
Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12)
Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13)
Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8)
Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9)
Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10)
Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12)
Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13)
Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11)
Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7)
Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7)
Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8)
Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9)
Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8)
Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10)
Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9)
Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10)
Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11)
Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12)
Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11)
Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12)
Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13)
Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13)
Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7)
Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8)
Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9)
Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10)
Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11)
Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12)
Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13)
Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7)
Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8)
Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9)
Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10)
Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11)
Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12)
Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01
Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02
Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02
Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01
Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01
Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01
Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02
Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01
Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02
Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02
Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01
Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02
Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02
Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02
Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02
Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02
Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01
Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01
Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02
Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01
Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01
Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01
Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01
Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01
Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01
Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01
Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01
Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01
Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01
Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02
Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01
Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02
Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01
Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02
Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02
Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02
Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01
Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01
Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01
Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01
Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01
Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01
Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02
Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01
Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01
Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01
Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01
Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01
Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01
Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02
Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02
Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02
Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01
Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01
Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01
Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02
Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01
Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01
Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02
Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02
Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02
Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02
Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01
Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01
Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01
Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01
Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01
Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02
Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01
Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02
Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02
Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01
Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02
Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01
Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01
Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01
Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02
Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01
Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02
Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01
Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02
Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02
Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02
Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02
Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02
Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01
Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01
Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01
Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01
Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01
Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01
Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02
Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01
Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01
Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01
Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02
Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01
Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01
Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01
Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00
Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00
Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01
Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02
Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02
Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00
Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00
Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00
Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00
Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01
Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00
Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01
Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02
Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02
Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01
Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00
Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00
Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01
Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01
Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01
Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02
Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02
Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00
Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01
Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00
Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01
Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02
Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01
Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02
Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01
Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02
Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01
Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00
Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00
Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02
Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00
Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01
Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01
Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02
Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01
Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01
Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00
Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02
Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01
Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00
Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00
Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02
Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02
Elapsed time(omp) for the CIS = 0.125627[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.423037e-06 1.475695e-04
Core repulsion: 2.185245e+01 5.946402e+02
Electronic
(inc. core rep.): -1.202048e+01 -3.270964e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.536693e-07 -4.181588e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07
Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03
Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04
Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01
Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01
Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01
Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01
Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02
Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03
Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03
Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02
Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02
Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03
Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03
Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.709001e-06 0.000000e+00
SCF iter 1 1.277672e-06 1.365804e-05
SCF iter 2 4.886454e-07 4.221652e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296584e+00 -3.528214e+01
Energy of MO: 1 occ -8.489785e-01 -2.310207e+01
Energy of MO: 2 occ -5.677395e-01 -1.544910e+01
Energy of MO: 3 occ -5.624167e-01 -1.530426e+01
Energy of MO: 4 occ -4.997374e-01 -1.359866e+01
Energy of MO: 5 occ -4.380896e-01 -1.192112e+01
Energy of MO: 6 occ -4.317444e-01 -1.174846e+01
Energy of MO: 7 unocc 1.407259e-01 3.829378e+00
Energy of MO: 8 unocc 1.509294e-01 4.107032e+00
Energy of MO: 9 unocc 1.615426e-01 4.395833e+00
Energy of MO: 10 unocc 1.659065e-01 4.514583e+00
Energy of MO: 11 unocc 1.793037e-01 4.879142e+00
Energy of MO: 12 unocc 1.903706e-01 5.180290e+00
Energy of MO: 13 unocc 1.963503e-01 5.343007e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346775e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185232e+01 5.946368e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02
Elapsed time(omp) for the SCF = 0.057428[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.070572[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9)
Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7)
Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7)
Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8)
Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8)
Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13)
Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7)
Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10)
Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11)
Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11)
Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10)
Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9)
Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12)
Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12)
Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13)
Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8)
Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9)
Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10)
Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12)
Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13)
Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11)
Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7)
Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7)
Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8)
Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9)
Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8)
Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10)
Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9)
Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10)
Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11)
Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12)
Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11)
Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12)
Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13)
Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13)
Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7)
Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8)
Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9)
Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10)
Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11)
Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12)
Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13)
Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7)
Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8)
Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9)
Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10)
Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11)
Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12)
Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01
Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02
Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02
Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01
Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01
Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01
Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02
Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01
Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02
Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02
Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01
Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02
Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02
Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02
Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02
Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02
Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01
Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01
Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02
Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01
Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01
Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01
Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01
Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01
Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01
Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01
Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01
Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01
Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01
Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02
Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01
Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02
Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01
Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02
Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02
Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02
Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01
Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01
Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01
Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01
Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01
Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01
Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02
Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01
Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01
Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01
Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01
Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01
Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01
Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02
Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02
Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02
Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01
Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01
Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01
Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02
Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01
Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01
Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02
Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02
Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02
Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02
Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01
Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01
Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01
Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01
Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01
Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02
Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01
Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02
Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02
Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01
Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02
Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01
Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01
Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01
Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02
Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01
Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02
Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01
Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02
Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02
Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02
Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02
Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02
Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01
Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01
Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01
Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01
Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01
Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01
Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02
Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01
Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01
Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01
Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02
Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01
Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01
Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01
Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00
Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00
Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01
Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02
Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02
Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00
Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00
Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00
Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00
Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01
Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00
Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01
Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02
Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02
Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01
Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00
Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00
Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01
Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01
Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01
Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02
Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02
Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00
Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01
Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00
Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01
Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02
Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01
Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02
Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01
Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02
Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01
Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00
Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00
Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02
Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00
Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01
Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01
Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02
Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01
Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01
Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00
Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02
Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01
Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00
Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00
Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02
Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02
Elapsed time(omp) for the CIS = 0.088118[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.219377e-05 3.318121e-04
Core repulsion: 2.185232e+01 5.946368e+02
Electronic
(inc. core rep.): -1.202048e+01 -3.270966e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.159956e-07 -3.156427e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06
Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03
Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04
Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01
Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01
Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01
Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01
Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02
Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03
Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03
Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02
Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02
Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03
Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03
Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.980384e-06 0.000000e+00
SCF iter 1 1.705757e-06 1.852029e-05
SCF iter 2 6.498385e-07 5.630176e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296572e+00 -3.528180e+01
Energy of MO: 1 occ -8.489727e-01 -2.310191e+01
Energy of MO: 2 occ -5.677289e-01 -1.544881e+01
Energy of MO: 3 occ -5.624137e-01 -1.530418e+01
Energy of MO: 4 occ -4.997497e-01 -1.359899e+01
Energy of MO: 5 occ -4.380773e-01 -1.192079e+01
Energy of MO: 6 occ -4.317393e-01 -1.174832e+01
Energy of MO: 7 unocc 1.407236e-01 3.829314e+00
Energy of MO: 8 unocc 1.509300e-01 4.107047e+00
Energy of MO: 9 unocc 1.615397e-01 4.395755e+00
Energy of MO: 10 unocc 1.658977e-01 4.514342e+00
Energy of MO: 11 unocc 1.793072e-01 4.879236e+00
Energy of MO: 12 unocc 1.903717e-01 5.180319e+00
Energy of MO: 13 unocc 1.963417e-01 5.342773e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229908e+01 -3.346776e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185214e+01 5.946319e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02
Elapsed time(omp) for the SCF = 0.037945[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.060753[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9)
Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7)
Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7)
Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8)
Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8)
Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13)
Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7)
Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10)
Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11)
Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11)
Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10)
Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9)
Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12)
Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12)
Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13)
Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8)
Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9)
Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10)
Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12)
Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13)
Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11)
Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7)
Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7)
Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8)
Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9)
Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8)
Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10)
Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9)
Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10)
Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11)
Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12)
Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11)
Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12)
Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13)
Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13)
Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7)
Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8)
Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9)
Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10)
Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11)
Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12)
Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13)
Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7)
Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8)
Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9)
Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10)
Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11)
Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12)
Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01
Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02
Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02
Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01
Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01
Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01
Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02
Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01
Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02
Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02
Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01
Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02
Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02
Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02
Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02
Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02
Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01
Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01
Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02
Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01
Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01
Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01
Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01
Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01
Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01
Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01
Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01
Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01
Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01
Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02
Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01
Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02
Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01
Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02
Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02
Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02
Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01
Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01
Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01
Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01
Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01
Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01
Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02
Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01
Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01
Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01
Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01
Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01
Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01
Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02
Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02
Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02
Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01
Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01
Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01
Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02
Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01
Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01
Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02
Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02
Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02
Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02
Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01
Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01
Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01
Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01
Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01
Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02
Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01
Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02
Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02
Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01
Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02
Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01
Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01
Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01
Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02
Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01
Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02
Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01
Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02
Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02
Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02
Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02
Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02
Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01
Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01
Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01
Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01
Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01
Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01
Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02
Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01
Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01
Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01
Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02
Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01
Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01
Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01
Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00
Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00
Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01
Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02
Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02
Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00
Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00
Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00
Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00
Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01
Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00
Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01
Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02
Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02
Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01
Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00
Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00
Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01
Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01
Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01
Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02
Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02
Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00
Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01
Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00
Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01
Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02
Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01
Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02
Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01
Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02
Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01
Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00
Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00
Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02
Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00
Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01
Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01
Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02
Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01
Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01
Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00
Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02
Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01
Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00
Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00
Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02
Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02
Elapsed time(omp) for the CIS = 0.075791[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.165782e-05 5.893441e-04
Core repulsion: 2.185214e+01 5.946319e+02
Electronic
(inc. core rep.): -1.202049e+01 -3.270969e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.324453e-07 -3.604048e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06
Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03
Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04
Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01
Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01
Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01
Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01
Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02
Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03
Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03
Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02
Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02
Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03
Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03
Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.408186e-06 0.000000e+00
SCF iter 1 2.195468e-06 2.382328e-05
SCF iter 2 8.365969e-07 7.246603e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296556e+00 -3.528138e+01
Energy of MO: 1 occ -8.489653e-01 -2.310171e+01
Energy of MO: 2 occ -5.677154e-01 -1.544845e+01
Energy of MO: 3 occ -5.624098e-01 -1.530407e+01
Energy of MO: 4 occ -4.997655e-01 -1.359942e+01
Energy of MO: 5 occ -4.380615e-01 -1.192036e+01
Energy of MO: 6 occ -4.317328e-01 -1.174814e+01
Energy of MO: 7 unocc 1.407206e-01 3.829233e+00
Energy of MO: 8 unocc 1.509307e-01 4.107066e+00
Energy of MO: 9 unocc 1.615360e-01 4.395655e+00
Energy of MO: 10 unocc 1.658863e-01 4.514033e+00
Energy of MO: 11 unocc 1.793117e-01 4.879357e+00
Energy of MO: 12 unocc 1.903730e-01 5.180355e+00
Energy of MO: 13 unocc 1.963307e-01 5.342474e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229908e+01 -3.346778e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185192e+01 5.946256e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02
Elapsed time(omp) for the SCF = 0.044034[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.045852[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9)
Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7)
Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7)
Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8)
Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8)
Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13)
Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7)
Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10)
Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11)
Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11)
Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10)
Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9)
Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12)
Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12)
Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13)
Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8)
Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9)
Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10)
Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12)
Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13)
Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11)
Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7)
Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7)
Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8)
Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9)
Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8)
Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10)
Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9)
Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10)
Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11)
Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12)
Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11)
Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12)
Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13)
Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13)
Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7)
Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8)
Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9)
Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10)
Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11)
Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12)
Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13)
Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7)
Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8)
Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9)
Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10)
Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11)
Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12)
Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01
Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02
Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02
Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01
Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01
Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01
Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02
Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01
Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02
Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02
Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01
Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02
Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02
Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02
Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02
Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02
Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01
Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01
Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02
Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01
Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01
Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01
Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01
Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01
Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01
Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01
Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01
Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01
Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01
Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02
Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01
Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02
Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01
Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02
Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02
Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02
Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01
Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01
Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01
Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01
Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01
Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01
Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02
Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01
Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01
Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01
Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01
Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01
Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01
Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02
Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02
Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02
Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01
Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01
Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01
Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02
Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01
Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01
Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02
Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02
Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02
Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02
Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01
Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01
Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01
Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01
Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01
Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02
Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01
Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02
Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02
Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01
Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02
Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01
Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01
Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01
Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02
Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01
Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02
Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01
Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02
Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02
Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02
Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02
Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02
Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01
Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01
Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01
Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01
Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01
Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01
Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02
Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01
Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01
Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01
Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02
Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01
Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01
Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01
Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00
Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00
Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01
Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02
Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02
Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00
Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00
Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00
Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00
Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01
Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00
Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01
Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02
Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02
Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01
Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00
Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00
Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01
Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01
Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01
Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02
Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02
Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00
Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01
Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00
Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01
Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02
Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01
Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02
Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01
Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02
Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01
Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00
Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00
Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02
Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00
Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01
Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01
Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02
Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01
Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01
Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00
Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02
Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01
Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00
Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00
Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02
Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02
Elapsed time(omp) for the CIS = 0.057170[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.380019e-05 9.197574e-04
Core repulsion: 2.185192e+01 5.946256e+02
Electronic
(inc. core rep.): -1.202050e+01 -3.270972e+02
Total: -1.202047e+01 -3.270963e+02
Error: -1.510670e-07 -4.110776e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06
Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03
Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04
Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01
Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01
Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01
Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01
Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02
Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03
Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03
Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02
Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02
Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03
Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03
Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.341064[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 5.71[s]. <<<<<
>>>>> Elapsed time: 6[s]. <<<<<
>>>>> Elapsed time(OMP): 5.84788[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1d.dat 0000644 0001750 0001750 00000013305 12423226372 015223 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2012/5/20(Sun.) 11:7:25 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: yes
vdW corr. scaling factor (s6): 1.400000
vdW corr. damping factor (d): 23.000000
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | am1-d | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: AM1-D-SCF **********
SCF iter=0: RMS density=5.291502622129181
SCF iter=1: RMS density=2.267114965404584
SCF iter=2: RMS density=1.060796216320428
SCF iter=3: RMS density=0.478546229023781
SCF iter=4: RMS density=0.217045642087412
SCF iter=5: RMS density=0.098874959509101
SCF iter=6: RMS density=0.000481899458247
SCF iter=7: RMS density=0.000112473407787
SCF iter=8: RMS density=0.000041913594259
SCF iter=9: RMS density=0.000008078496133
SCF iter=10: RMS density=0.000002306344892
SCF iter=11: RMS density=0.000000349656642
AM1-D-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.241061e+00 -3.377126e+01
Energy of MO: 1 occ -8.691860e-01 -2.365194e+01
Energy of MO: 2 occ -5.523734e-01 -1.503097e+01
Energy of MO: 3 occ -5.468845e-01 -1.488160e+01
Energy of MO: 4 occ -4.714776e-01 -1.282966e+01
Energy of MO: 5 occ -4.317443e-01 -1.174845e+01
Energy of MO: 6 occ -4.254553e-01 -1.157732e+01
Energy of MO: 7 unocc 1.634537e-01 4.447836e+00
Energy of MO: 8 unocc 1.676781e-01 4.562791e+00
Energy of MO: 9 unocc 1.796951e-01 4.889791e+00
Energy of MO: 10 unocc 1.868470e-01 5.084406e+00
Energy of MO: 11 unocc 1.947992e-01 5.300798e+00
Energy of MO: 12 unocc 1.963017e-01 5.341684e+00
Energy of MO: 13 unocc 2.029527e-01 5.522669e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.260442e+01 -3.429865e+02
Note that this electronic energy includs core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.175120e+01 5.918849e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -2.779480e-03 -7.563410e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.918963e-02 -3.294337e-02 -1.333279e-02 4.038900e-02 -4.877519e-02 -8.373372e-02 -3.388858e-02 1.026586e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.497280e-03 -2.160779e-02 8.116118e-04 2.323272e-02 2.159793e-02 -5.492154e-02 2.062912e-03 5.905169e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 4.038900e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 1.026586e-01
| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge: 0 C 4.000000e+00 -2.109674e-01
Mulliken charge: 1 C 4.000000e+00 -2.092933e-01
Mulliken charge: 2 H 1.000000e+00 7.352645e-02
Mulliken charge: 3 H 1.000000e+00 6.730043e-02
Mulliken charge: 4 H 1.000000e+00 6.830226e-02
Mulliken charge: 5 H 1.000000e+00 6.847664e-02
Mulliken charge: 6 H 1.000000e+00 6.833940e-02
Mulliken charge: 7 H 1.000000e+00 7.431552e-02
Elapsed time(omp) for the SCF = 0.064771[s].
********** DONE: AM1-D-SCF **********
Summary for memory usage:
Max Heap: 0.163488[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.05[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.070581[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_mndo.dat 0000644 0001750 0001750 00000011517 12423226372 015255 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.638268e-01 4.868251e+00 0.000000e+00 -2.983643e-01 2.576167e+00 0.000000e+00
Atom coordinates: 1 H 1.101524e-01 2.961876e+00 1.889726e-01 5.829015e-02 1.567357e+00 1.000000e-01
Atom coordinates: 2 H 1.101872e-01 5.821426e+00 1.650962e+00 5.830857e-02 3.080566e+00 8.736515e-01
Atom coordinates: 3 H 1.101872e-01 5.821426e+00 -1.650962e+00 5.830857e-02 3.080566e+00 -8.736515e-01
Atom coordinates: 4 H -2.585834e+00 4.868276e+00 0.000000e+00 -1.368364e+00 2.576181e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -5.638268e-01 4.868251e+00 1.187306e-02 -2.983643e-01 2.576167e+00 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -5.638268e-01 4.868251e+00 1.186984e-02 -2.983643e-01 2.576167e+00 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | -0.29836427 | 2.57616749 | 0.00000000 | h | 0.05829015 | 1.56735749 | 0.10000000 | h | 0.05830857 |
3.08056568 | 0.87365150 | h | 0.05830857 | 3.08056568 | -0.87365150 | h | -1.36836427 | 2.57618068 | 0.00000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 2.241573e-01 0.000000e+00
SCF iter 2 1.129259e-01 4.644770e-01
SCF iter 3 5.626829e-02 3.225697e-01
SCF iter 4 2.808313e-02 1.794371e-01
SCF iter 5 1.402353e-02 9.143959e-02
SCF iter 6 4.109122e-05 4.577218e-02 on
SCF iter 7 1.635185e-05 1.158381e-04 on
SCF iter 8 2.475645e-06 5.289382e-05 on
SCF iter 9 1.292577e-07 8.276981e-06 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.150664e+00 -3.131140e+01
Energy of MO: 1 occ -5.243128e-01 -1.426739e+01
Energy of MO: 2 occ -5.164948e-01 -1.405465e+01
Energy of MO: 3 occ -5.075206e-01 -1.381045e+01
Energy of MO: 4 unocc 1.623294e-01 4.417243e+00
Energy of MO: 5 unocc 1.678097e-01 4.566371e+00
Energy of MO: 6 unocc 1.721283e-01 4.683887e+00
Energy of MO: 7 unocc 2.330810e-01 6.342507e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.797482e+00 -1.849704e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.660119e+00 2.084441e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02
| [a.u.] | [Kcal/mol] |
Heats of formation: -1.457507e-02 -9.145991e+00
Elapsed time(omp) for the SCF = 0.034199[s].
********** DONE: MNDO-SCF **********
Summary for memory usage:
Max Heap: 0.085176[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0397801[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_zindos_directCIS_singlet.in 0000644 0001750 0001750 00000000761 12423226372 021101 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 4
active_vir 4
nstates 16
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/FNC1_principal.dat 0000644 0001750 0001750 00000017442 12423226372 016315 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 40
Total number of valence AOs: 117
Total number of valence electrons: 116
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.028286e-01 1.180306e+01 3.086943e+00 1.602500e-01 6.245910e+00 1.633540e+00
Atom coordinates: 1 C 1.465691e+00 9.604061e+00 3.979990e+00 7.756100e-01 5.082250e+00 2.106120e+00
Atom coordinates: 2 C 2.296943e+00 7.813394e+00 2.229386e+00 1.215490e+00 4.134670e+00 1.179740e+00
Atom coordinates: 3 C 2.005018e+00 8.223880e+00 -3.844837e-01 1.061010e+00 4.351890e+00 -2.034600e-01
Atom coordinates: 4 C 8.261694e-01 1.039744e+01 -1.262035e+00 4.371900e-01 5.502090e+00 -6.678400e-01
Atom coordinates: 5 C -3.106710e-02 1.218932e+01 4.887399e-01 -1.644000e-02 6.450310e+00 2.586300e-01
Atom coordinates: 6 C 3.549699e+00 5.376441e+00 2.591098e+00 1.878420e+00 2.845090e+00 1.371150e+00
Atom coordinates: 7 C 4.232174e+00 4.083094e+00 4.786582e+00 2.239570e+00 2.160680e+00 2.532950e+00
Atom coordinates: 8 C 5.544286e+00 1.812758e+00 4.563953e+00 2.933910e+00 9.592700e-01 2.415140e+00
Atom coordinates: 9 C 6.211379e+00 8.075367e-01 2.186262e+00 3.286920e+00 4.273300e-01 1.156920e+00
Atom coordinates: 10 C 5.404050e+00 2.078812e+00 -1.483435e-02 2.859700e+00 1.100060e+00 -7.850000e-03
Atom coordinates: 11 C 4.087100e+00 4.333841e+00 2.026920e-01 2.162800e+00 2.293370e+00 1.072600e-01
Atom coordinates: 12 C 3.157543e+00 6.066663e+00 -1.899024e+00 1.670900e+00 3.210340e+00 -1.004920e+00
Atom coordinates: 13 C 1.206893e+00 4.764945e+00 -3.624306e+00 6.386600e-01 2.521500e+00 -1.917900e+00
Atom coordinates: 14 C 5.394828e+00 7.021788e+00 -3.506330e+00 2.854820e+00 3.715770e+00 -1.855470e+00
Atom coordinates: 15 C 7.899320e+00 -1.415178e+00 2.053509e+00 4.180140e+00 -7.488800e-01 1.086670e+00
Atom coordinates: 16 C 9.740669e+00 -1.806238e+00 3.869838e+00 5.154540e+00 -9.558200e-01 2.047830e+00
Atom coordinates: 17 C 1.150462e+01 -3.842512e+00 3.789903e+00 6.087980e+00 -2.033370e+00 2.005530e+00
Atom coordinates: 18 C 1.151939e+01 -5.563165e+00 1.852839e+00 6.095800e+00 -2.943900e+00 9.804800e-01
Atom coordinates: 19 C 9.659600e+00 -5.284940e+00 -6.532783e-02 5.111640e+00 -2.796670e+00 -3.457000e-02
Atom coordinates: 20 C 7.834767e+00 -3.232320e+00 2.912068e-02 4.145980e+00 -1.710470e+00 1.541000e-02
Atom coordinates: 21 N 6.183505e+00 -3.290920e+00 -1.887099e+00 3.272170e+00 -1.741480e+00 -9.986100e-01
Atom coordinates: 22 N 9.355448e+00 -6.831341e+00 -2.043304e+00 4.950690e+00 -3.614990e+00 -1.081270e+00
Atom coordinates: 23 S 6.911673e+00 -5.762134e+00 -3.616501e+00 3.657500e+00 -3.049190e+00 -1.913770e+00
Atom coordinates: 24 H -3.618637e-01 1.321792e+01 4.419106e+00 -1.914900e-01 6.994620e+00 2.338490e+00
Atom coordinates: 25 H 1.703947e+00 9.292199e+00 5.996460e+00 9.016900e-01 4.917220e+00 3.173190e+00
Atom coordinates: 26 H -9.670485e-01 1.389219e+01 -1.737603e-01 -5.117400e-01 7.351430e+00 -9.195000e-02
Atom coordinates: 27 H 5.673903e-01 1.070847e+01 -3.276143e+00 3.002500e-01 5.666680e+00 -1.733660e+00
Atom coordinates: 28 H 3.763900e+00 4.831501e+00 6.641329e+00 1.991770e+00 2.556720e+00 3.514440e+00
Atom coordinates: 29 H 6.069989e+00 7.844631e-01 6.259982e+00 3.212100e+00 4.151200e-01 3.312640e+00
Atom coordinates: 30 H 9.909403e+00 -4.505863e-01 5.399571e+00 5.243830e+00 -2.384400e-01 2.857330e+00
Atom coordinates: 31 H 1.289373e+01 -3.984941e+00 5.295164e+00 6.823070e+00 -2.108740e+00 2.802080e+00
Atom coordinates: 32 H 1.286527e+01 -7.103254e+00 1.750945e+00 6.808010e+00 -3.758880e+00 9.265600e-01
Atom coordinates: 33 H 5.864841e+00 1.313605e+00 -1.858092e+00 3.103540e+00 6.951300e-01 -9.832600e-01
Atom coordinates: 34 H -4.456919e-01 4.142960e+00 -2.552718e+00 -2.358500e-01 2.192360e+00 -1.350840e+00
Atom coordinates: 35 H 2.064394e+00 3.121166e+00 -4.551292e+00 1.092430e+00 1.651650e+00 -2.408440e+00
Atom coordinates: 36 H 6.814730e+00 7.950569e+00 -2.319525e+00 3.606200e+00 4.207260e+00 -1.227440e+00
Atom coordinates: 37 H 4.725430e+00 8.377799e+00 -4.923852e+00 2.500590e+00 4.433340e+00 -2.605590e+00
Atom coordinates: 38 H 6.290350e+00 5.433057e+00 -4.491520e+00 3.328710e+00 2.875050e+00 -2.376810e+00
Atom coordinates: 39 H 5.749870e-01 6.085580e+00 -5.092529e+00 3.042700e-01 3.220350e+00 -2.694850e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 5.355890e+00 1.995175e+00 4.118891e-01 2.834215e+00 1.055801e+00 2.179623e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 5.355914e+00 1.995071e+00 4.118603e-01 2.834228e+00 1.055746e+00 2.179471e-01
SCF conditions:
Max iterations: 100
RMS density: 1.000000e-08
Damping threshold: 1.000000e+00
Damping weight: 8.000000e-01
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-02
DIIS ending error: 1.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
inertia | origin | 1.0 | 2.0 | 3.0 | inertia_end | geometry | c | 0.16025 | 6.24591 |
1.63354 | c | 0.77561 | 5.08225 | 2.10612 | c | 1.21549 | 4.13467 | 1.17974 | c |
1.06101 | 4.35189 | -0.20346 | c | 0.43719 | 5.50209 | -0.66784 | c | -0.01644 | 6.45031 |
0.25863 | c | 1.87842 | 2.84509 | 1.37115 | c | 2.23957 | 2.16068 | 2.53295 | c |
2.93391 | 0.95927 | 2.41514 | c | 3.28692 | 0.42733 | 1.15692 | c | 2.85970 | 1.10006 |
-0.00785 | c | 2.16280 | 2.29337 | 0.10726 | c | 1.67090 | 3.21034 | -1.00492 | c |
0.63866 | 2.52150 | -1.91790 | c | 2.85482 | 3.71577 | -1.85547 | c | 4.18014 | -0.74888 |
1.08667 | c | 5.15454 | -0.95582 | 2.04783 | c | 6.08798 | -2.03337 | 2.00553 | c |
6.09580 | -2.94390 | 0.98048 | c | 5.11164 | -2.79667 | -0.03457 | c | 4.14598 | -1.71047 |
0.01541 | n | 3.27217 | -1.74148 | -0.99861 | n | 4.95069 | -3.61499 | -1.08127 | s |
3.65750 | -3.04919 | -1.91377 | h | -0.19149 | 6.99462 | 2.33849 | h | 0.90169 | 4.91722 |
3.17319 | h | -0.51174 | 7.35143 | -0.09195 | h | 0.30025 | 5.66668 | -1.73366 | h |
1.99177 | 2.55672 | 3.51444 | h | 3.21210 | 0.41512 | 3.31264 | h | 5.24383 | -0.23844 |
2.85733 | h | 6.82307 | -2.10874 | 2.80208 | h | 6.80801 | -3.75888 | 0.92656 | h |
3.10354 | 0.69513 | -0.98326 | h | -0.23585 | 2.19236 | -1.35084 | h | 1.09243 | 1.65165 |
-2.40844 | h | 3.60620 | 4.20726 | -1.22744 | h | 2.50059 | 4.43334 | -2.60559 | h |
3.32871 | 2.87505 | -2.37681 | h | 0.30427 | 3.22035 | -2.69485 | geometry_end |
********** DONE: Parse input ***********
********** START: Principal Axes of Inertia **********
| inertia moments [a.u.] | x[a.u.] | y[a.u.] | z[a.u.] | | inertia moments [g*angust**2/mol] | x[angst.] | y[angst.] | z[angst.] |
Principal Axis: 1.740636e+07 -5.442575e-01 6.600231e-01 5.178351e-01 9.548902e+03 -2.880087e-01 3.492692e-01 2.740265e-01
Principal Axis: 4.443944e+07 6.275393e-02 -5.835053e-01 8.096811e-01 2.437890e+04 3.320795e-02 -3.087777e-01 4.284648e-01
Principal Axis: 5.718286e+07 8.365678e-01 4.731712e-01 2.761581e-01 3.136977e+04 4.426926e-01 2.503914e-01 1.461366e-01
The principal Axes in [a.u.] is normalized while the one in [angst.] is not normalized.
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Inertia Tensor Origin: 1.889726e+00 3.779452e+00 5.669178e+00 1.000000e+00 2.000000e+00 3.000000e+00
********** DONE: Principal Axes of Inertia ***********
Summary for memory usage:
Max Heap: 0.002112[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.02[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0242951[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_cndo2.dat 0000644 0001750 0001750 00000012671 12423226372 015413 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | cndo/2 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: CNDO/2-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 7.628120e-03 0.000000e+00
SCF iter 2 1.969901e-03 3.627750e-02
SCF iter 3 5.163668e-04 9.527681e-03
SCF iter 4 1.377174e-04 2.496719e-03
SCF iter 5 3.767326e-05 6.577192e-04
SCF iter 6 3.230835e-07 1.747011e-04 on
CNDO/2-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.501100e+00 -4.084733e+01
Energy of MO: 1 occ -1.058829e+00 -2.881245e+01
Energy of MO: 2 occ -8.797778e-01 -2.394016e+01
Energy of MO: 3 occ -8.709979e-01 -2.370125e+01
Energy of MO: 4 occ -6.685445e-01 -1.819217e+01
Energy of MO: 5 occ -5.940323e-01 -1.616457e+01
Energy of MO: 6 occ -5.836751e-01 -1.588273e+01
Energy of MO: 7 unocc 2.763150e-01 7.518975e+00
Energy of MO: 8 unocc 2.829108e-01 7.698456e+00
Energy of MO: 9 unocc 2.918435e-01 7.941529e+00
Energy of MO: 10 unocc 3.062082e-01 8.332416e+00
Energy of MO: 11 unocc 3.676166e-01 1.000344e+01
Energy of MO: 12 unocc 3.783440e-01 1.029535e+01
Energy of MO: 13 unocc 4.104554e-01 1.116915e+01
| [a.u.] | [eV] |
Electronic energy(SCF): -1.881606e+01 -5.120152e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.671333e+01 7.269124e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03
Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04
Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04
Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03
Elapsed time(omp) for the SCF = 0.052977[s].
********** DONE: CNDO/2-SCF **********
Summary for memory usage:
Max Heap: 0.035400[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.04[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.05758[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_directCIS_singlet_MC.dat 0000644 0001750 0001750 00000537102 12423226372 021103 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:16 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MC conditions:
Electronic eigenstate: 1
Total steps: 5
Temperature: 300.000000[K]
Step width: 0.050000[Angst.]
Seed: 398
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | mc |
total_steps | 5 | electronic_state | 1 | temperature | 300 | step_width | 0.05 | seed | 398 |
mc_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 |
h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 |
-0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 |
h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Monte Carlo **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.084875[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.116784[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8)
Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7)
Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10)
Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12)
Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13)
Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9)
Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7)
Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11)
Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11)
Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9)
Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8)
Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12)
Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12)
Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13)
Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8)
Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9)
Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10)
Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12)
Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13)
Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11)
Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7)
Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7)
Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8)
Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9)
Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8)
Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9)
Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10)
Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10)
Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12)
Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11)
Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11)
Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12)
Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13)
Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13)
Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7)
Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8)
Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9)
Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10)
Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12)
Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11)
Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13)
Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7)
Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8)
Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9)
Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10)
Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11)
Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12)
Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01
Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01
Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01
Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01
Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01
Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02
Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01
Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01
Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02
Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01
Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01
Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01
Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02
Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01
Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01
Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01
Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01
Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01
Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01
Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01
Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01
Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01
Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01
Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01
Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01
Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01
Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01
Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01
Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01
Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02
Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01
Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02
Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02
Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02
Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02
Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01
Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01
Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01
Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01
Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01
Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02
Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02
Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01
Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01
Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01
Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01
Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01
Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01
Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01
Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02
Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01
Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01
Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01
Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01
Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01
Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01
Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01
Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02
Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01
Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01
Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01
Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01
Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01
Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01
Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01
Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01
Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01
Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02
Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01
Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01
Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01
Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01
Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01
Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01
Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01
Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01
Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01
Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01
Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01
Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02
Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02
Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02
Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02
Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01
Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01
Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01
Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01
Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01
Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02
Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02
Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01
Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01
Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01
Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01
Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01
Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01
Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01
Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00
Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00
Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01
Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02
Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02
Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01
Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00
Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00
Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00
Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01
Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01
Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02
Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02
Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03
Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00
Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00
Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01
Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02
Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02
Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00
Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02
Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02
Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02
Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01
Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03
Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01
Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00
Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00
Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01
Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01
Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02
Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01
Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01
Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01
Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01
Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02
Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01
Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00
Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02
Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02
Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01
Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00
Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01
Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01
Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02
Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00
Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02
Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02
Elapsed time(omp) for the CIS = 0.146300[s].
********** DONE: PM3-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.185489e+01 5.947066e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226400e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== START: MC step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.359424e-01 0.000000e+00
SCF iter 2 7.440452e-02 3.871061e-01
SCF iter 3 4.069515e-02 2.820950e-01
SCF iter 4 2.214377e-02 1.728840e-01
SCF iter 5 1.201339e-02 9.665312e-02
SCF iter 6 6.841559e-05 5.272528e-02 on
SCF iter 7 2.913808e-05 3.670312e-04 on
SCF iter 8 1.025936e-05 1.538047e-04 on
SCF iter 9 3.304225e-06 5.654721e-05 on
SCF iter 10 5.954779e-07 1.630998e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.270923e+00 -3.458385e+01
Energy of MO: 1 occ -8.305417e-01 -2.260037e+01
Energy of MO: 2 occ -5.669559e-01 -1.542778e+01
Energy of MO: 3 occ -5.648142e-01 -1.536950e+01
Energy of MO: 4 occ -4.996473e-01 -1.359620e+01
Energy of MO: 5 occ -4.425299e-01 -1.204195e+01
Energy of MO: 6 occ -4.384160e-01 -1.193000e+01
Energy of MO: 7 unocc 1.457715e-01 3.966677e+00
Energy of MO: 8 unocc 1.483982e-01 4.038153e+00
Energy of MO: 9 unocc 1.508288e-01 4.104294e+00
Energy of MO: 10 unocc 1.560210e-01 4.245581e+00
Energy of MO: 11 unocc 1.738398e-01 4.730459e+00
Energy of MO: 12 unocc 1.808359e-01 4.920834e+00
Energy of MO: 13 unocc 1.839963e-01 5.006834e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212575e+01 -3.299611e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.190779e+01 5.961461e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.955558e-02 -5.748701e-02 4.682209e-03 6.480904e-02 -7.512280e-02 -1.461174e-01 1.190099e-02 1.647282e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02
Elapsed time(omp) for the SCF = 0.076412[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.113734[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9)
Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7)
Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7)
Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10)
Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10)
Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13)
Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9)
Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7)
Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11)
Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11)
Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9)
Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8)
Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12)
Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13)
Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12)
Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8)
Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9)
Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10)
Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12)
Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13)
Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11)
Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7)
Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7)
Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8)
Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8)
Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9)
Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9)
Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10)
Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10)
Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12)
Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11)
Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11)
Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12)
Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13)
Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13)
Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7)
Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8)
Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9)
Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10)
Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12)
Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13)
Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11)
Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7)
Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8)
Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9)
Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10)
Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11)
Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12)
Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01
Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01
Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01
Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01
Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01
Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01
Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01
Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01
Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01
Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01
Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01
Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01
Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01
Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02
Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01
Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01
Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01
Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01
Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01
Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01
Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01
Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01
Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01
Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01
Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01
Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01
Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01
Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01
Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01
Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01
Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01
Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01
Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01
Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01
Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01
Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01
Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01
Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01
Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01
Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01
Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01
Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01
Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01
Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01
Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01
Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01
Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01
Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01
Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01
Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01
Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01
Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01
Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01
Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01
Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01
Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01
Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01
Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01
Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01
Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01
Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01
Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01
Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01
Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01
Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01
Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01
Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01
Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01
Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01
Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01
Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01
Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01
Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01
Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01
Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01
Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01
Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01
Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01
Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01
Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01
Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01
Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01
Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01
Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01
Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01
Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01
Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01
Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01
Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01
Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01
Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01
Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01
Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01
Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01
Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01
Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01
Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01
Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02
Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01
Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00
Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00
Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01
Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01
Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01
Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01
Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00
Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00
Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00
Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01
Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01
Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01
Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03
Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02
Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00
Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00
Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01
Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01
Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02
Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01
Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02
Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02
Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01
Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01
Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01
Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01
Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00
Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00
Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01
Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01
Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01
Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01
Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01
Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01
Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01
Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02
Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01
Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00
Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01
Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01
Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01
Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00
Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01
Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01
Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01
Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00
Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01
Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01
Elapsed time(omp) for the CIS = 0.141730[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
Electronic
(inc. core rep.): -1.185591e+01 -3.226184e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 1
========== START: MC step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.453977e-03 0.000000e+00
SCF iter 1 5.359468e-04 6.024614e-03
SCF iter 2 2.268920e-04 2.220063e-03
SCF iter 3 1.028766e-04 9.255643e-04
SCF iter 4 4.818013e-05 4.061469e-04
SCF iter 5 2.293470e-05 1.839732e-04
SCF iter 6 9.053942e-08 8.497041e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.269825e+00 -3.455397e+01
Energy of MO: 1 occ -8.285863e-01 -2.254716e+01
Energy of MO: 2 occ -5.663729e-01 -1.541191e+01
Energy of MO: 3 occ -5.653717e-01 -1.538467e+01
Energy of MO: 4 occ -4.989722e-01 -1.357783e+01
Energy of MO: 5 occ -4.421119e-01 -1.203057e+01
Energy of MO: 6 occ -4.378590e-01 -1.191485e+01
Energy of MO: 7 unocc 1.453597e-01 3.955471e+00
Energy of MO: 8 unocc 1.478249e-01 4.022552e+00
Energy of MO: 9 unocc 1.508733e-01 4.105504e+00
Energy of MO: 10 unocc 1.548085e-01 4.212587e+00
Energy of MO: 11 unocc 1.732411e-01 4.714168e+00
Energy of MO: 12 unocc 1.806441e-01 4.915616e+00
Energy of MO: 13 unocc 1.839025e-01 5.004282e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212493e+01 -3.299388e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.189056e+01 5.956771e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02
Elapsed time(omp) for the SCF = 0.076034[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.114697[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9)
Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7)
Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8)
Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10)
Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10)
Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13)
Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9)
Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7)
Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11)
Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11)
Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7)
Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8)
Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12)
Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13)
Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12)
Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8)
Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9)
Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10)
Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12)
Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13)
Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11)
Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7)
Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7)
Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8)
Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8)
Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9)
Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9)
Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10)
Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10)
Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13)
Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11)
Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11)
Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12)
Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13)
Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13)
Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7)
Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8)
Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9)
Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10)
Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11)
Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13)
Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11)
Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7)
Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8)
Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9)
Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10)
Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11)
Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12)
Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01
Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01
Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01
Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01
Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01
Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01
Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01
Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01
Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01
Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01
Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01
Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01
Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01
Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02
Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01
Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01
Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01
Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01
Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01
Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01
Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01
Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01
Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01
Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01
Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01
Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01
Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01
Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01
Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01
Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01
Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01
Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01
Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01
Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01
Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01
Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01
Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01
Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01
Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01
Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01
Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01
Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01
Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01
Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01
Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01
Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01
Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01
Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01
Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01
Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01
Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01
Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01
Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01
Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01
Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01
Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01
Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01
Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01
Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01
Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01
Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01
Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01
Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01
Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01
Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01
Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01
Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01
Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01
Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01
Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01
Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02
Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01
Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01
Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01
Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01
Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01
Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01
Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01
Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01
Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01
Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01
Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01
Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01
Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01
Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01
Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01
Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01
Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01
Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01
Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01
Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01
Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01
Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01
Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01
Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01
Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01
Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01
Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01
Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01
Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00
Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00
Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01
Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01
Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01
Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01
Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00
Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00
Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00
Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01
Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01
Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01
Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02
Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02
Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00
Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00
Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02
Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01
Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01
Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00
Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02
Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02
Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01
Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01
Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01
Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01
Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00
Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00
Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01
Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01
Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01
Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01
Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01
Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01
Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01
Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02
Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01
Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00
Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01
Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01
Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01
Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00
Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01
Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01
Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01
Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00
Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01
Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02
Elapsed time(omp) for the CIS = 0.143661[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.189056e+01 5.956771e+02
Electronic
(inc. core rep.): -1.185551e+01 -3.226074e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03
Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04
Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04
Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01
Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01
Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01
Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01
Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 2
========== START: MC step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.489992e-03 0.000000e+00
SCF iter 1 5.533539e-04 5.195668e-03
SCF iter 2 2.384320e-04 2.179087e-03
SCF iter 3 1.100433e-04 9.689167e-04
SCF iter 4 5.223321e-05 4.460101e-04
SCF iter 5 2.509901e-05 2.095810e-04
SCF iter 6 1.593794e-07 9.971285e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.266048e+00 -3.445120e+01
Energy of MO: 1 occ -8.254668e-01 -2.246227e+01
Energy of MO: 2 occ -5.666973e-01 -1.542074e+01
Energy of MO: 3 occ -5.627689e-01 -1.531384e+01
Energy of MO: 4 occ -4.986065e-01 -1.356788e+01
Energy of MO: 5 occ -4.422483e-01 -1.203429e+01
Energy of MO: 6 occ -4.351503e-01 -1.184114e+01
Energy of MO: 7 unocc 1.404729e-01 3.822493e+00
Energy of MO: 8 unocc 1.476918e-01 4.018931e+00
Energy of MO: 9 unocc 1.505769e-01 4.097438e+00
Energy of MO: 10 unocc 1.533961e-01 4.174154e+00
Energy of MO: 11 unocc 1.733797e-01 4.717940e+00
Energy of MO: 12 unocc 1.791394e-01 4.874669e+00
Energy of MO: 13 unocc 1.841296e-01 5.010463e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212233e+01 -3.298681e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183187e+01 5.940802e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02
Elapsed time(omp) for the SCF = 0.076042[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.113880[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7)
Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7)
Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8)
Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10)
Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10)
Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13)
Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7)
Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8)
Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11)
Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11)
Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11)
Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8)
Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12)
Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13)
Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12)
Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7)
Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9)
Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10)
Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12)
Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13)
Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11)
Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8)
Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8)
Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7)
Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7)
Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10)
Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9)
Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9)
Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10)
Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12)
Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11)
Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11)
Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12)
Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13)
Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13)
Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7)
Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8)
Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9)
Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10)
Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12)
Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11)
Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13)
Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8)
Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7)
Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9)
Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10)
Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11)
Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12)
Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01
Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01
Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01
Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01
Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01
Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01
Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01
Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01
Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01
Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01
Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01
Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01
Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01
Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02
Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01
Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01
Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01
Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01
Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01
Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01
Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01
Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01
Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00
Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01
Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00
Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01
Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01
Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01
Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01
Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01
Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01
Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01
Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01
Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01
Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01
Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01
Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01
Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01
Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01
Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01
Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01
Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01
Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01
Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00
Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00
Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01
Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01
Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01
Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01
Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01
Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01
Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01
Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01
Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01
Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01
Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01
Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01
Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01
Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01
Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01
Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01
Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01
Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01
Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01
Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01
Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01
Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01
Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01
Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01
Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01
Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01
Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00
Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01
Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00
Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01
Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01
Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01
Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01
Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01
Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01
Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01
Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01
Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01
Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01
Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01
Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01
Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01
Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01
Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01
Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01
Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01
Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01
Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01
Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00
Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01
Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01
Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01
Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01
Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01
Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00
Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00
Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00
Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01
Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01
Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01
Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00
Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00
Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01
Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00
Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01
Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01
Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02
Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02
Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00
Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00
Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01
Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01
Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01
Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00
Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02
Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02
Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01
Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01
Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01
Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00
Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01
Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00
Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01
Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01
Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01
Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01
Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01
Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01
Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01
Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02
Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01
Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00
Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01
Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01
Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02
Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00
Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01
Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01
Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01
Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00
Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01
Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01
Elapsed time(omp) for the CIS = 0.143535[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.189056e+01 5.956771e+02
Electronic
(inc. core rep.): -1.185551e+01 -3.226074e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03
Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04
Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04
Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01
Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01
Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01
Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01
Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 3
========== START: MC step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.641823e-03 0.000000e+00
SCF iter 1 4.823980e-04 6.373353e-03
SCF iter 2 1.804249e-04 2.242650e-03
SCF iter 3 7.823323e-05 8.901462e-04
SCF iter 4 3.621397e-05 3.832519e-04
SCF iter 5 1.721461e-05 1.793911e-04
SCF iter 6 1.134910e-07 8.548021e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.264435e+00 -3.440730e+01
Energy of MO: 1 occ -8.250172e-01 -2.245004e+01
Energy of MO: 2 occ -5.657434e-01 -1.539478e+01
Energy of MO: 3 occ -5.625170e-01 -1.530699e+01
Energy of MO: 4 occ -4.987124e-01 -1.357076e+01
Energy of MO: 5 occ -4.406816e-01 -1.199165e+01
Energy of MO: 6 occ -4.360333e-01 -1.186517e+01
Energy of MO: 7 unocc 1.408917e-01 3.833890e+00
Energy of MO: 8 unocc 1.455217e-01 3.959878e+00
Energy of MO: 9 unocc 1.497083e-01 4.073804e+00
Energy of MO: 10 unocc 1.548388e-01 4.213413e+00
Energy of MO: 11 unocc 1.723755e-01 4.690614e+00
Energy of MO: 12 unocc 1.801692e-01 4.902693e+00
Energy of MO: 13 unocc 1.831651e-01 4.984216e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212223e+01 -3.298654e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.180795e+01 5.934291e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02
Elapsed time(omp) for the SCF = 0.149399[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.113646[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9)
Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7)
Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8)
Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10)
Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10)
Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13)
Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9)
Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8)
Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11)
Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11)
Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8)
Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9)
Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12)
Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13)
Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13)
Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7)
Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9)
Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10)
Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12)
Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13)
Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11)
Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8)
Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8)
Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7)
Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7)
Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9)
Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9)
Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10)
Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10)
Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11)
Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11)
Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12)
Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12)
Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13)
Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13)
Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7)
Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8)
Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9)
Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10)
Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11)
Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13)
Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12)
Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8)
Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7)
Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9)
Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10)
Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11)
Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12)
Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01
Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01
Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01
Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01
Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01
Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01
Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01
Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01
Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01
Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01
Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01
Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01
Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01
Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02
Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01
Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01
Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00
Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01
Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01
Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01
Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01
Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01
Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00
Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01
Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00
Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00
Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01
Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01
Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01
Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01
Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01
Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01
Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01
Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01
Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01
Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01
Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00
Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01
Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01
Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01
Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01
Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01
Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01
Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00
Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00
Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00
Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01
Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00
Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01
Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01
Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01
Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01
Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01
Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01
Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01
Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01
Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01
Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01
Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01
Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01
Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01
Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02
Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01
Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01
Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01
Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01
Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01
Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01
Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01
Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01
Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02
Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01
Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01
Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00
Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01
Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01
Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01
Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01
Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01
Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01
Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01
Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01
Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01
Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01
Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01
Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01
Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01
Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01
Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01
Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01
Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01
Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01
Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01
Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00
Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01
Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01
Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01
Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01
Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01
Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00
Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00
Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01
Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01
Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01
Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01
Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00
Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00
Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00
Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00
Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01
Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01
Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02
Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02
Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00
Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00
Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01
Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01
Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01
Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01
Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01
Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02
Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01
Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01
Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01
Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01
Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00
Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00
Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01
Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01
Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01
Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01
Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01
Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01
Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01
Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01
Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01
Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00
Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02
Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01
Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01
Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00
Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01
Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01
Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01
Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00
Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01
Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01
Elapsed time(omp) for the CIS = 0.142655[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.189056e+01 5.956771e+02
Electronic
(inc. core rep.): -1.185551e+01 -3.226074e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03
Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04
Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04
Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01
Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01
Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01
Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01
Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 4
========== START: MC step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.297744e-03 0.000000e+00
SCF iter 1 3.452825e-04 5.800229e-03
SCF iter 2 1.169196e-04 1.553576e-03
SCF iter 3 4.814533e-05 4.701027e-04
SCF iter 4 2.218344e-05 1.606146e-04
SCF iter 5 1.081521e-05 9.244873e-05
SCF iter 6 2.030569e-07 5.253372e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.268201e+00 -3.450978e+01
Energy of MO: 1 occ -8.277445e-01 -2.252425e+01
Energy of MO: 2 occ -5.659393e-01 -1.540012e+01
Energy of MO: 3 occ -5.647861e-01 -1.536873e+01
Energy of MO: 4 occ -4.990053e-01 -1.357873e+01
Energy of MO: 5 occ -4.415262e-01 -1.201464e+01
Energy of MO: 6 occ -4.376770e-01 -1.190989e+01
Energy of MO: 7 unocc 1.453705e-01 3.955765e+00
Energy of MO: 8 unocc 1.475806e-01 4.015903e+00
Energy of MO: 9 unocc 1.506015e-01 4.098107e+00
Energy of MO: 10 unocc 1.538925e-01 4.187661e+00
Energy of MO: 11 unocc 1.733310e-01 4.716614e+00
Energy of MO: 12 unocc 1.801290e-01 4.901600e+00
Energy of MO: 13 unocc 1.834543e-01 4.992086e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212527e+01 -3.299479e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186739e+01 5.950468e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02
Elapsed time(omp) for the SCF = 0.076373[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.133748[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9)
Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7)
Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7)
Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10)
Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10)
Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13)
Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9)
Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7)
Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11)
Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11)
Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7)
Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8)
Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12)
Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13)
Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12)
Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8)
Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9)
Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10)
Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12)
Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13)
Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11)
Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7)
Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7)
Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8)
Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8)
Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9)
Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9)
Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10)
Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10)
Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12)
Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11)
Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11)
Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12)
Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13)
Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13)
Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7)
Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8)
Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9)
Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10)
Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12)
Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13)
Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11)
Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7)
Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8)
Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9)
Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10)
Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11)
Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12)
Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02
Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01
Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01
Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01
Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01
Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01
Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01
Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01
Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01
Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01
Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01
Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01
Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01
Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01
Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01
Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01
Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01
Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01
Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01
Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01
Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01
Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01
Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01
Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01
Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01
Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01
Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01
Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01
Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01
Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01
Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02
Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01
Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01
Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01
Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02
Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01
Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01
Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01
Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01
Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01
Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01
Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01
Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01
Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01
Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01
Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01
Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01
Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01
Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01
Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01
Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01
Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01
Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01
Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01
Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01
Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01
Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01
Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01
Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01
Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01
Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01
Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01
Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01
Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01
Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01
Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01
Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01
Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01
Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01
Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01
Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01
Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01
Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01
Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01
Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01
Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01
Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01
Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01
Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01
Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01
Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01
Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01
Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01
Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01
Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01
Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01
Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01
Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01
Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01
Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01
Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01
Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01
Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01
Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01
Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01
Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01
Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01
Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01
Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01
Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00
Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00
Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01
Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01
Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01
Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01
Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00
Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00
Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00
Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01
Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01
Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01
Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02
Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02
Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00
Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00
Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02
Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01
Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01
Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00
Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02
Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02
Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01
Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01
Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01
Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01
Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00
Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00
Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01
Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01
Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01
Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01
Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01
Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01
Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01
Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02
Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01
Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00
Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01
Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01
Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01
Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00
Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01
Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01
Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01
Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00
Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01
Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02
Elapsed time(omp) for the CIS = 0.163718[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.186739e+01 5.950468e+02
Electronic
(inc. core rep.): -1.185610e+01 -3.226235e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03
Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04
Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04
Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01
Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01
Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01
Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01
Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 5
Transition Rate: 0.600000
********** DONE: Monte Carlo **********
Summary for memory usage:
Max Heap: 0.605600[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 1.36[s]. <<<<<
>>>>> Elapsed time: 2[s]. <<<<<
>>>>> Elapsed time(OMP): 1.43942[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6-h2o-cluster_pm3pddg_freq.dat 0000644 0001750 0001750 00000115774 12423226372 021136 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:56:0 <<<<<
********** START: Parse input **********
Total number of atoms: 11
Total number of valence AOs: 20
Total number of valence electrons: 22
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.306700e-05 5.465436e-06 -1.047683e-05 -1.220653e-05 2.892184e-06 -5.544101e-06
Atom coordinates: 1 C 2.854836e+00 -1.504183e-05 -1.758245e-05 1.510714e+00 -7.959792e-06 -9.304232e-06
Atom coordinates: 2 H -7.589129e-01 1.928484e+00 1.034506e-05 -4.015994e-01 1.020510e+00 5.474372e-06
Atom coordinates: 3 H -7.730904e-01 -9.690531e-01 -1.655589e+00 -4.091018e-01 -5.128008e-01 -8.760999e-01
Atom coordinates: 4 H -7.547631e-01 -9.452473e-01 1.683209e+00 -3.994034e-01 -5.002033e-01 8.907160e-01
Atom coordinates: 5 H 3.627894e+00 9.962691e-01 -1.639920e+00 1.919799e+00 5.272029e-01 -8.678081e-01
Atom coordinates: 6 H 3.592574e+00 9.420396e-01 1.704949e+00 1.901108e+00 4.985059e-01 9.022204e-01
Atom coordinates: 7 H 3.626377e+00 -1.919395e+00 -2.607673e-02 1.918996e+00 -1.015700e+00 -1.379921e-02
Atom coordinates: 8 O 7.285233e-01 2.875604e+00 5.307330e+00 3.855179e-01 1.521704e+00 2.808518e+00
Atom coordinates: 9 H -8.174239e-01 2.561125e+00 4.423605e+00 -4.325621e-01 1.355289e+00 2.340871e+00
Atom coordinates: 10 H 2.025681e+00 2.208328e+00 4.222761e+00 1.071944e+00 1.168597e+00 2.234589e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.160256e+00 1.057486e+00 1.948575e+00 6.139811e-01 5.595976e-01 1.031141e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.160256e+00 1.057500e+00 1.948601e+00 6.139809e-01 5.596049e-01 1.031155e+00
SCF conditions:
Max iterations: 500
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 9.000000e-01
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Frequencies (Normal modes) analysis conditions:
Electronic eigenstate: 0
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 500 | rms_density | 1e-6 | damping_thresh | 1.0 |
damping_weight | 0.9 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | frequencies |
electronic_state | 0 | frequencies_end | geometry | c | -1.220653e-05 | 2.892184e-06 | -5.544101e-06 | c | 1.510714e+00 |
-7.959792e-06 | -9.304232e-06 | h | -4.015994e-01 | 1.020510e+00 | 5.474372e-06 | h | -4.091018e-01 | -5.128008e-01 | -8.760999e-01 |
h | -3.994034e-01 | -5.002033e-01 | 8.907160e-01 | h | 1.919799e+00 | 5.272029e-01 | -8.678081e-01 | h | 1.901108e+00 |
4.985059e-01 | 9.022204e-01 | h | 1.918996e+00 | -1.015700e+00 | -1.379921e-02 | o | 3.855179e-01 | 1.521704e+00 | 2.808518e+00 |
h | -4.325621e-01 | 1.355289e+00 | 2.340871e+00 | h | 1.071944e+00 | 1.168597e+00 | 2.234589e+00 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.316625e-01 0.000000e+00
SCF iter 1 1.137137e-01 0.000000e+00
SCF iter 2 5.740186e-02 4.273807e-01
SCF iter 3 2.927342e-02 2.632556e-01
SCF iter 4 1.504191e-02 1.585845e-01
SCF iter 5 7.801880e-03 8.697792e-02
SCF iter 6 9.811867e-05 4.647746e-02 on
SCF iter 7 1.322374e-05 7.812325e-04 on
SCF iter 8 5.064486e-06 7.719262e-05 on
SCF iter 9 1.330939e-06 3.203670e-05 on
SCF iter 10 4.076968e-07 7.370614e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.387976e+00 -3.776906e+01
Energy of MO: 1 occ -1.280239e+00 -3.483735e+01
Energy of MO: 2 occ -8.856034e-01 -2.409869e+01
Energy of MO: 3 occ -6.514673e-01 -1.772747e+01
Energy of MO: 4 occ -5.941222e-01 -1.616702e+01
Energy of MO: 5 occ -5.725736e-01 -1.558065e+01
Energy of MO: 6 occ -5.321928e-01 -1.448182e+01
Energy of MO: 7 occ -5.153275e-01 -1.402289e+01
Energy of MO: 8 occ -4.584308e-01 -1.247464e+01
Energy of MO: 9 occ -4.506845e-01 -1.226385e+01
Energy of MO: 10 occ -4.503307e-01 -1.225422e+01
Energy of MO: 11 unocc 1.195125e-01 3.252126e+00
Energy of MO: 12 unocc 1.293829e-01 3.520717e+00
Energy of MO: 13 unocc 1.483866e-01 4.037838e+00
Energy of MO: 14 unocc 1.487107e-01 4.046657e+00
Energy of MO: 15 unocc 1.642826e-01 4.470393e+00
Energy of MO: 16 unocc 1.683903e-01 4.582169e+00
Energy of MO: 17 unocc 1.782135e-01 4.849474e+00
Energy of MO: 18 unocc 1.787551e-01 4.864212e+00
Energy of MO: 19 unocc 2.109656e-01 5.740713e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -2.435583e+01 -6.627613e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 4.481923e+01 1.219603e+03
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02
Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01
Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01
Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01
| normal frequencies | normalized normal mode ...
| i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ...
Normal mode(mw): 0 2.423745e-05i 5.319504e+00i 4.345091e-02 4.977183e-01 -2.969738e-01 4.341089e-02 -3.451908e-01 2.243616e-01 1.779290e-01 2.092534e-01 -6.814395e-02 1.731873e-02 2.600984e-01 -1.560896e-01 -1.577416e-01 1.581483e-01 -1.545918e-01 1.843385e-01 -1.248631e-01 1.308232e-01 2.990696e-03 -2.055623e-01 1.274607e-01 -1.500546e-01 -1.652392e-01 5.758168e-02 -8.751205e-02 -1.582796e-01 7.615712e-02 -4.943849e-03 8.519233e-02 -5.510144e-02 -2.101597e-02 -1.129282e-01 6.528957e-02
Normal mode(mw): 1 1.341633e-05i 2.944545e+00i 2.030686e-02 2.020150e-01 -1.219210e-01 2.030209e-02 4.396460e-01 -2.210891e-01 -4.052808e-02 4.025449e-02 6.097312e-02 1.259964e-02 1.159994e-01 -7.209986e-02 4.551349e-02 -3.705015e-02 -7.122064e-02 -3.468437e-02 2.199397e-01 -2.690303e-02 3.363448e-04 6.831000e-02 -2.902354e-02 5.192347e-02 1.471289e-01 -1.583512e-01 -3.984214e-02 -6.347355e-01 3.388177e-01 -1.189319e-02 -1.631215e-01 8.970742e-02 -4.709971e-03 -7.755201e-02 4.106620e-02
Normal mode(mw): 2 1.100809e-05i 2.415996e+00i 3.420177e-01 -1.620133e-01 -1.159220e-01 3.420241e-01 1.449182e-01 2.190360e-01 3.896013e-02 -7.057807e-02 -7.126468e-02 1.855089e-01 -8.121863e-02 -5.386855e-02 7.132601e-02 -6.005024e-02 -5.337683e-02 1.237908e-01 5.664293e-02 8.401028e-02 1.178686e-02 7.468596e-02 8.312886e-02 1.597036e-01 6.584280e-02 1.006582e-01 -6.798824e-01 2.028307e-02 -9.841935e-02 -1.305404e-01 -4.544320e-02 -7.682837e-02 -1.130486e-01 3.831665e-02 2.371333e-02
Normal mode(mw): 3 2.671798e-10i 5.863919e-05i 4.964509e-01 5.777267e-02 -5.343996e-11 4.964509e-01 5.777267e-02 2.862600e-11 1.437908e-01 1.673313e-02 -2.370332e-11 1.437908e-01 1.673313e-02 -2.095646e-11 1.437908e-01 1.673313e-02 -2.082109e-11 1.437908e-01 1.673313e-02 1.391957e-11 1.437908e-01 1.673313e-02 1.367358e-11 1.437908e-01 1.673313e-02 1.627750e-11 5.729794e-01 6.667840e-02 -4.599714e-11 1.437908e-01 1.673313e-02 -2.471290e-11 1.437908e-01 1.673313e-02 0.000000e+00
Normal mode(mw): 4 9.104280e-11 1.998158e-05 -5.777267e-02 4.964509e-01 -1.569071e-12 -5.777267e-02 4.964509e-01 -2.203707e-11 -1.673313e-02 1.437908e-01 2.868976e-12 -1.673313e-02 1.437908e-01 2.767439e-13 -1.673313e-02 1.437908e-01 2.833844e-13 -1.673313e-02 1.437908e-01 -6.468049e-12 -1.673313e-02 1.437908e-01 -6.460301e-12 -1.673313e-02 1.437908e-01 -1.089520e-11 -6.667840e-02 5.729794e-01 1.194140e-11 -1.673313e-02 1.437908e-01 3.888130e-12 -1.673313e-02 1.437908e-01 0.000000e+00
Normal mode(mw): 5 2.803669e-10 6.153340e-05 2.092785e-11 1.370565e-11 4.998012e-01 2.092801e-11 2.802219e-11 4.998012e-01 3.264968e-12 2.869455e-12 1.447611e-01 5.829864e-12 6.229323e-12 1.447611e-01 9.096951e-12 -5.632161e-13 1.447611e-01 2.988651e-12 1.250920e-11 1.447611e-01 6.380119e-12 5.792478e-12 1.447611e-01 8.825593e-12 9.289722e-12 1.447611e-01 2.830361e-11 -2.163750e-11 5.768461e-01 6.657605e-12 -6.179612e-12 1.447611e-01 7.003814e-12 -1.265210e-12 1.447611e-01
Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01
Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01
Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01
Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01
Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02
Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03
Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01
Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03
Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04
Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03
Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03
Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02
Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03
Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03
Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03
Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02
Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02
Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03
Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01
Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03
Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05
Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04
Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04
Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04
Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04
Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01
Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01
'i' following the frequency means the imaginary frequency.
| normal frequencies | normalized normal mode ...
| i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ...
Normal mode(nmw): 0 2.423745e-05i 5.319504e+00i 1.784352e-02 2.043927e-01 -1.219551e-01 1.782709e-02 -1.417559e-01 9.213620e-02 2.522748e-01 2.966878e-01 -9.661720e-02 2.455519e-02 3.687778e-01 -2.213100e-01 -2.236523e-01 2.242289e-01 -2.191864e-01 2.613624e-01 -1.770359e-01 1.854864e-01 4.240327e-03 -2.914544e-01 1.807189e-01 -2.127534e-01 -2.342827e-01 8.164159e-02 -3.113773e-02 -5.631758e-02 2.709752e-02 -7.009586e-03 1.207891e-01 -7.812501e-02 -2.979727e-02 -1.601141e-01 9.257015e-02
Normal mode(nmw): 1 1.341633e-05i 2.944545e+00i 1.201044e-02 1.194812e-01 -7.210982e-02 1.200762e-02 2.600274e-01 -1.307625e-01 -8.275941e-02 8.220075e-02 1.245087e-01 2.572880e-02 2.368739e-01 -1.472299e-01 9.293975e-02 -7.565740e-02 -1.454345e-01 -7.082641e-02 4.491228e-01 -5.493671e-02 6.868251e-04 1.394909e-01 -5.926685e-02 1.060291e-01 3.004412e-01 -3.233574e-01 -2.041720e-02 -3.252716e-01 1.736279e-01 -2.428621e-02 -3.330985e-01 1.831850e-01 -9.617887e-03 -1.583633e-01 8.385828e-02
Normal mode(nmw): 2 1.100809e-05i 2.415996e+00i 2.007367e-01 -9.508867e-02 -6.803685e-02 2.007404e-01 8.505522e-02 1.285564e-01 7.894851e-02 -1.430189e-01 -1.444102e-01 3.759138e-01 -1.645808e-01 -1.091588e-01 1.445345e-01 -1.216854e-01 -1.081624e-01 2.508487e-01 1.147808e-01 1.702378e-01 2.388481e-02 1.513431e-01 1.684517e-01 3.236221e-01 1.334233e-01 2.039729e-01 -3.457397e-01 1.031452e-02 -5.004906e-02 -2.645260e-01 -9.208575e-02 -1.556844e-01 -2.290808e-01 7.764457e-02 4.805251e-02
Normal mode(nmw): 3 2.671798e-10i 5.863919e-05i 2.994903e-01 3.485209e-02 -3.223833e-11 2.994903e-01 3.485209e-02 1.726899e-11 2.994903e-01 3.485209e-02 -4.936975e-11 2.994903e-01 3.485209e-02 -4.364853e-11 2.994903e-01 3.485209e-02 -4.336660e-11 2.994903e-01 3.485209e-02 2.899196e-11 2.994903e-01 3.485209e-02 2.847961e-11 2.994903e-01 3.485209e-02 3.390310e-11 2.994903e-01 3.485209e-02 -2.404222e-11 2.994903e-01 3.485209e-02 -5.147253e-11 2.994903e-01 3.485209e-02 0.000000e+00
Normal mode(nmw): 4 9.104280e-11 1.998158e-05 -3.485209e-02 2.994903e-01 -9.465620e-13 -3.485209e-02 2.994903e-01 -1.329414e-11 -3.485209e-02 2.994903e-01 5.975561e-12 -3.485209e-02 2.994903e-01 5.764078e-13 -3.485209e-02 2.994903e-01 5.902388e-13 -3.485209e-02 2.994903e-01 -1.347178e-11 -3.485209e-02 2.994903e-01 -1.345565e-11 -3.485209e-02 2.994903e-01 -2.269274e-11 -3.485209e-02 2.994903e-01 6.241641e-12 -3.485209e-02 2.994903e-01 8.098276e-12 -3.485209e-02 2.994903e-01 0.000000e+00
Normal mode(nmw): 5 2.803669e-10 6.153340e-05 1.262499e-11 8.268105e-12 3.015113e-01 1.262509e-11 1.690474e-11 3.015113e-01 6.800341e-12 5.976558e-12 3.015113e-01 1.214256e-11 1.297456e-11 3.015113e-01 1.894731e-11 -1.173078e-12 3.015113e-01 6.224822e-12 2.605441e-11 3.015113e-01 1.328864e-11 1.206469e-11 3.015113e-01 1.838212e-11 1.934882e-11 3.015113e-01 1.479400e-11 -1.130969e-11 3.015113e-01 1.386659e-11 -1.287102e-11 3.015113e-01 1.458769e-11 -2.635205e-12 3.015113e-01
Normal mode(nmw): 6 1.392988e-04 3.057254e+01 -7.144175e-04 1.261925e-03 5.200818e-03 -4.596813e-04 2.913544e-02 -9.927014e-03 -2.974504e-02 -1.093602e-02 -3.125535e-01 -9.560145e-04 -2.831101e-01 1.717699e-01 2.813249e-02 2.727220e-01 1.720961e-01 -1.423562e-02 -3.122992e-02 -5.280788e-02 -1.459414e-03 9.768897e-02 -4.725433e-02 1.478506e-02 3.396852e-02 6.443651e-02 -2.090677e-03 -4.586641e-02 1.437725e-02 6.681941e-02 6.258764e-01 -3.454155e-01 -1.614782e-02 -3.390275e-01 1.777742e-01
Normal mode(nmw): 7 6.195461e-04 1.359746e+02 5.714508e-02 9.809146e-02 1.826735e-01 5.798689e-02 -5.355111e-02 -9.570194e-02 1.776643e-01 1.466437e-01 2.813342e-01 -1.767941e-01 1.483205e-01 2.644775e-01 1.892963e-01 1.468589e-01 2.712451e-01 -4.049765e-02 -8.335427e-02 -1.595259e-01 2.222011e-01 -8.908152e-02 -1.444963e-01 -3.823214e-02 -9.057961e-02 -1.706916e-01 -6.912845e-02 -4.452873e-02 -7.916722e-02 -2.728850e-01 1.355498e-01 2.182397e-01 -3.354989e-01 -1.382361e-01 -3.402427e-01
Normal mode(nmw): 8 7.481575e-04 1.642016e+02 3.955538e-04 2.944532e-02 -1.598558e-02 -1.073363e-04 1.440917e-03 -1.723474e-03 1.847417e-02 3.620361e-02 -7.805766e-02 -1.007492e-05 -2.193002e-02 1.436707e-02 -1.476402e-02 8.698118e-02 9.601657e-03 2.054150e-02 -4.623134e-01 -2.730719e-01 -7.125288e-04 4.573974e-01 -2.534888e-01 -2.287593e-02 -1.540572e-02 5.351814e-01 -8.963943e-04 -4.151493e-02 2.260696e-02 -1.167688e-02 -9.298380e-02 5.969646e-02 2.182170e-02 3.030794e-01 -1.620993e-01
Normal mode(nmw): 9 1.328232e-03 2.915133e+02 3.344360e-03 -4.481061e-03 -7.827312e-03 3.266030e-03 -2.575122e-02 -1.135248e-02 1.849417e-02 1.050399e-03 -1.682106e-01 -7.974161e-03 -1.435142e-01 7.870492e-02 -3.810276e-03 1.446867e-01 7.328915e-02 1.131740e-02 1.489040e-01 9.790366e-02 5.498768e-03 -2.088994e-01 8.996352e-02 -9.953940e-03 -2.780574e-02 -2.224915e-01 -1.150789e-02 -3.485224e-02 4.659598e-02 2.204093e-02 2.351627e-01 -1.091802e-01 6.831946e-02 7.642061e-01 -3.512337e-01
Normal mode(nmw): 10 1.401436e-03 3.075797e+02 -5.396760e-02 6.575149e-02 1.364658e-01 -4.918989e-02 1.189263e-01 2.320064e-01 -1.161652e-01 4.064874e-02 1.267773e-01 7.416162e-02 1.244834e-01 4.002382e-02 -1.280724e-01 -7.980546e-02 1.916395e-02 -4.342883e-02 1.557640e-01 2.562155e-01 4.467964e-02 6.834944e-02 2.070839e-01 -4.159793e-02 1.218750e-01 2.023674e-01 5.834551e-02 -1.690113e-01 -2.849643e-01 2.053358e-01 -1.386712e-01 -5.381392e-01 3.083122e-01 1.896103e-01 -1.809529e-01
Normal mode(nmw): 11 1.676203e-03 3.678840e+02 4.825418e-03 -3.719507e-02 1.405636e-02 3.447910e-03 -8.094857e-03 -2.263932e-02 2.913381e-03 -3.569778e-02 4.529520e-01 -1.170160e-02 3.743981e-01 -2.188489e-01 2.575240e-02 -4.065431e-01 -1.865097e-01 -2.935708e-02 -6.661694e-02 -7.355706e-02 -4.740127e-03 7.224257e-02 -6.211754e-02 2.859562e-02 1.223939e-03 4.875601e-02 -1.233865e-02 -2.066308e-03 2.707119e-02 6.094215e-02 5.278569e-01 -2.904472e-01 2.489607e-02 1.058206e-01 2.228176e-03
Normal mode(nmw): 12 2.180751e-03 4.786194e+02 1.948755e-02 4.067201e-02 6.341674e-02 1.367935e-02 -4.038619e-02 -7.853317e-02 6.689736e-02 5.861079e-02 1.103243e-02 -1.041664e-01 3.333143e-02 1.234733e-01 7.400222e-02 3.149468e-02 8.197181e-02 -3.215220e-02 -7.241249e-02 -1.195188e-01 2.849627e-02 -3.527771e-02 -7.872362e-02 -3.776903e-02 -6.075342e-02 -1.075315e-01 -6.930307e-02 1.525254e-02 1.443869e-02 2.835575e-01 -3.656063e-01 -4.610431e-01 4.262171e-01 1.650147e-01 5.012650e-01
Normal mode(nmw): 13 3.761547e-03 8.255640e+02 4.638895e-06 -3.649208e-02 2.098132e-02 -4.991344e-05 -3.930511e-02 2.062261e-02 4.547934e-01 1.494898e-01 -1.028999e-01 -1.265981e-02 1.427747e-01 -7.740423e-02 -4.420566e-01 1.701236e-01 -6.886835e-02 -4.462543e-01 1.517325e-01 -8.160617e-02 -1.013740e-02 1.620984e-01 -8.680208e-02 4.557306e-01 1.519053e-01 -8.494929e-02 -3.210962e-05 -6.689082e-04 -1.513488e-05 4.315561e-04 -8.065532e-03 1.961540e-03 1.202098e-03 -5.904670e-03 4.873470e-03
Normal mode(nmw): 14 3.965336e-03 8.702906e+02 -1.692763e-02 -2.852503e-02 -5.128208e-02 -2.820573e-03 -7.035564e-03 -1.349346e-02 2.478038e-01 8.004477e-02 1.527438e-01 -5.804590e-01 7.972431e-02 1.556985e-01 2.664748e-01 8.464558e-02 1.459317e-01 2.877521e-01 1.237223e-01 2.055244e-01 -3.920688e-01 6.713711e-02 1.181577e-01 2.677513e-01 1.016644e-01 2.061308e-01 7.159538e-03 -7.093887e-03 -1.294916e-02 6.752430e-03 -8.860558e-03 -7.354266e-03 1.771532e-02 8.460451e-03 9.337937e-04
Normal mode(nmw): 15 4.945617e-03 1.085437e+03 1.548959e-01 -2.922402e-02 -5.112239e-02 -1.652812e-01 2.735276e-02 4.916784e-02 4.903695e-01 9.396301e-02 4.711983e-02 1.158112e-01 -1.980554e-02 -2.790680e-02 4.923524e-01 -4.698585e-05 1.068237e-01 -4.425829e-01 3.510242e-02 -6.651451e-02 -1.184625e-01 1.477721e-02 2.683991e-02 -4.468217e-01 -7.567812e-02 -1.423397e-02 1.874850e-03 -1.825976e-03 -3.325101e-03 -6.140735e-04 -7.364377e-05 2.367372e-03 3.974493e-03 3.061956e-03 1.601810e-03
Normal mode(nmw): 16 5.022861e-03 1.102390e+03 -2.599950e-04 1.095057e-01 -6.322801e-02 8.521660e-05 -1.117047e-01 6.317136e-02 -4.853152e-01 -7.885731e-02 4.964128e-02 1.090100e-03 -6.027019e-02 3.597827e-02 4.848635e-01 -7.908033e-02 4.618659e-02 -4.757766e-01 7.833558e-02 -4.289170e-02 3.790939e-03 7.969295e-02 -4.347696e-02 4.737499e-01 7.805493e-02 -4.163667e-02 -1.030781e-04 -8.585072e-05 1.175980e-04 6.028513e-04 4.842123e-03 -2.827881e-03 7.146953e-04 4.858797e-03 -2.164938e-03
Normal mode(nmw): 17 5.149816e-03 1.130254e+03 5.499453e-02 5.389118e-02 9.289863e-02 -8.630614e-02 -6.088349e-02 -1.054994e-01 -5.963297e-02 5.534039e-03 -4.462499e-02 6.047081e-01 -5.668132e-02 -8.888364e-02 -5.896842e-02 -4.475460e-02 -1.619226e-02 2.149732e-01 1.486566e-01 1.657329e-01 -6.194112e-01 3.984766e-02 6.086942e-02 2.121677e-01 5.647197e-02 2.020552e-01 6.515948e-03 -4.698027e-03 -8.267762e-03 -1.240946e-02 1.205854e-02 1.991292e-02 -1.164519e-02 -3.183071e-03 -1.738116e-02
Normal mode(nmw): 18 5.893518e-03 1.293477e+03 -6.391963e-02 -4.876976e-03 -3.713110e-03 -4.624002e-02 6.046972e-02 3.700654e-03 2.189298e-01 9.773050e-02 3.246300e-02 2.312842e-01 -3.825612e-02 -1.078414e-01 2.202242e-01 1.056096e-03 1.157462e-01 1.195743e-01 -4.804392e-01 -2.481379e-01 1.201171e-01 -4.650109e-01 2.221776e-01 4.119404e-01 2.138975e-01 -2.553428e-02 -1.335662e-03 5.707958e-04 5.630569e-04 3.739983e-03 -6.800483e-03 -4.196517e-03 8.545560e-03 6.071626e-03 6.531124e-03
Normal mode(nmw): 19 5.897346e-03 1.294318e+03 -5.350947e-02 -1.066304e-03 -4.289012e-03 -3.658333e-02 -3.409362e-02 5.631318e-02 1.744417e-01 8.016041e-02 4.062156e-02 1.914708e-01 -5.589185e-02 -7.527080e-02 1.840842e-01 -1.595800e-02 8.560245e-02 3.909050e-01 -1.054747e-01 1.781644e-01 8.203568e-02 4.986399e-01 -2.925101e-01 5.915915e-02 1.526230e-02 -5.705336e-01 -1.160553e-03 3.163925e-04 7.877628e-04 4.116962e-03 -1.611367e-03 -6.742639e-03 6.156515e-03 -1.030439e-03 8.011273e-03
Normal mode(nmw): 20 5.963321e-03 1.308797e+03 -2.470539e-03 -6.547521e-02 4.072204e-02 2.814522e-04 -1.180515e-03 -2.729447e-03 -2.015528e-01 -1.209648e-01 -4.150434e-01 -4.561359e-03 6.434994e-01 -3.742386e-01 2.239363e-01 2.627540e-01 2.994476e-01 1.997380e-02 2.418334e-02 2.246732e-02 1.342661e-02 9.857872e-03 -1.235500e-02 -2.272443e-02 -1.000505e-02 1.482663e-02 -4.119631e-05 3.550319e-04 9.446519e-05 -2.358859e-03 -2.395984e-02 1.221186e-02 6.097206e-04 3.560286e-03 -1.703191e-03
Normal mode(nmw): 21 6.053097e-03 1.328501e+03 -1.040690e-01 -3.060070e-03 -1.062334e-02 9.493986e-03 -2.953205e-02 -4.692233e-02 2.541745e-01 1.244601e-01 4.739906e-02 2.459995e-01 -9.494591e-02 -1.065986e-01 2.334945e-01 -3.957625e-02 1.067313e-01 -3.434097e-03 4.445684e-01 2.416600e-01 4.835147e-01 -6.154026e-02 -1.853614e-01 -1.943411e-02 -4.042299e-02 4.727074e-01 -6.107060e-03 4.469475e-03 7.848388e-03 1.738576e-02 -1.539388e-02 -2.744721e-02 1.264381e-02 3.921505e-04 1.225412e-02
Normal mode(nmw): 22 6.090611e-03 1.336734e+03 3.460534e-03 -3.719236e-02 -5.916539e-02 1.431878e-02 -9.024116e-05 -4.082939e-04 -1.625560e-01 -8.240391e-02 6.408316e-01 2.086684e-01 -4.534489e-02 -1.198335e-01 -1.486135e-01 6.196308e-01 2.636531e-01 -3.909916e-02 9.057584e-03 -1.797684e-02 -4.183743e-02 9.834498e-03 1.544901e-02 -4.487835e-02 -2.228976e-02 -3.301014e-03 -3.500642e-03 -3.698037e-03 -7.924859e-03 7.242673e-03 -1.162880e-02 -4.493904e-03 6.472267e-02 2.628799e-02 6.165042e-02
Normal mode(nmw): 23 6.444619e-03 1.414430e+03 1.587846e-01 -5.031614e-03 -8.669531e-03 -1.953411e-01 -7.527959e-03 -1.143804e-02 -2.351123e-01 -1.458324e-01 4.044882e-02 -2.301692e-01 6.784116e-02 1.154720e-01 -2.381556e-01 1.050538e-01 -1.094083e-01 3.184625e-01 5.554192e-03 2.181998e-01 5.873281e-01 -1.140720e-01 -2.399539e-01 3.130123e-01 1.783574e-01 1.109086e-01 -5.969628e-03 4.353585e-03 7.672955e-03 1.193406e-02 -1.147440e-02 -2.003390e-02 3.258112e-03 -4.842080e-03 2.220217e-03
Normal mode(nmw): 24 8.347793e-03 1.832128e+03 -4.064498e-04 1.464971e-04 -1.154185e-04 -1.701630e-03 -2.019975e-03 -3.582613e-03 5.733410e-03 -1.243748e-04 -4.362502e-02 -9.664464e-03 -1.048065e-03 6.192012e-05 4.708881e-03 -4.107607e-02 -2.404345e-02 3.899271e-03 4.181353e-03 1.585725e-03 3.415259e-02 -1.633385e-03 -7.276195e-03 3.617176e-03 -8.846361e-04 3.811724e-03 -8.867073e-03 -2.858151e-02 -5.763112e-02 -3.330634e-01 3.130433e-01 5.476013e-01 4.565437e-01 2.037129e-01 4.810757e-01
Normal mode(nmw): 25 1.359612e-02 2.984003e+03 7.795842e-05 1.717669e-03 5.120607e-03 -2.758537e-02 -3.573748e-02 -6.373388e-02 3.256149e-03 -1.476358e-02 3.810460e-04 -9.421311e-03 -1.855397e-02 -3.114544e-02 8.351402e-03 1.472874e-02 -2.624688e-02 -6.828116e-04 -3.399554e-03 -2.926598e-02 3.169960e-01 4.557087e-01 8.255277e-01 -3.402629e-03 -1.664094e-02 -1.832449e-02 1.222785e-03 -5.223939e-04 -8.561985e-04 1.249730e-03 -1.249985e-03 -2.210992e-03 -7.863539e-03 -2.004804e-03 -6.426183e-03
Normal mode(nmw): 26 1.374182e-02 3.015981e+03 -5.138524e-03 -7.587523e-02 4.994284e-02 1.068134e-03 1.262943e-02 -6.796922e-03 -2.203731e-01 5.676125e-01 1.193227e-02 5.841288e-03 -1.100432e-02 2.818233e-02 2.754968e-01 3.465662e-01 -6.337079e-01 -3.726881e-02 -5.531380e-02 9.333446e-02 -5.245145e-03 -4.828144e-03 -1.231210e-02 3.061170e-02 -8.819637e-02 -2.206487e-03 -1.982392e-05 -5.394818e-05 1.874576e-05 7.727801e-05 2.265653e-04 8.696004e-05 -3.045884e-04 -2.910008e-04 7.635535e-05
Normal mode(nmw): 27 1.377972e-02 3.024299e+03 3.867277e-02 -3.620091e-02 -4.256084e-02 -5.994925e-03 5.832736e-03 1.197656e-03 -2.654625e-01 7.225013e-01 -1.497170e-02 2.023273e-02 7.536975e-03 1.839255e-02 -2.113143e-01 -3.012530e-01 5.000843e-01 1.444831e-02 2.363364e-02 -3.745886e-02 1.334775e-02 1.603663e-02 2.697894e-02 3.785884e-02 -1.073847e-01 -1.616853e-03 2.406108e-04 2.742297e-05 8.499258e-05 -3.204646e-03 2.908235e-05 -3.071242e-04 7.403276e-04 4.653137e-04 6.147050e-04
Normal mode(nmw): 28 1.383054e-02 3.035453e+03 2.609505e-03 -1.134383e-02 7.520644e-03 1.295839e-03 -8.047056e-02 4.338041e-02 -5.283775e-02 1.249649e-01 2.280726e-03 -1.226634e-02 -2.158228e-02 -2.736875e-02 3.421454e-02 3.434076e-02 -6.550692e-02 2.495119e-01 3.150549e-01 -5.408496e-01 -2.082580e-03 -2.201178e-02 4.404064e-03 -2.630026e-01 6.640163e-01 1.997039e-02 6.670714e-06 -5.047997e-06 9.879900e-06 -1.425264e-04 -3.901874e-05 -2.196667e-05 -5.376595e-05 -1.996222e-04 1.743958e-04
Normal mode(nmw): 29 1.385130e-02 3.040009e+03 -1.632767e-02 -1.196512e-02 -2.060511e-02 -3.766619e-02 1.912869e-02 4.298653e-02 2.878701e-02 -8.493466e-02 -4.290267e-03 1.400291e-01 1.890446e-01 3.227592e-01 2.912079e-02 3.738699e-02 -7.519067e-02 2.356045e-01 3.352981e-01 -5.306585e-01 -2.628382e-03 8.753111e-03 1.770402e-02 2.120088e-01 -5.702234e-01 4.259376e-03 1.491490e-04 -7.114519e-05 -1.143894e-04 5.088083e-06 1.202562e-04 1.551032e-04 -1.666899e-03 2.921802e-04 2.826642e-04
Normal mode(nmw): 30 1.385752e-02 3.041373e+03 -2.697409e-02 -3.327947e-02 -5.990918e-02 1.626760e-02 -1.342397e-02 -1.972776e-02 -2.313677e-03 -1.788441e-02 -1.584224e-02 3.276757e-01 4.280990e-01 7.305001e-01 -1.074821e-02 -1.552980e-02 -3.670646e-03 -9.699662e-02 -1.377824e-01 2.135152e-01 1.929769e-02 1.324130e-02 2.503934e-02 -1.094988e-01 2.852485e-01 -2.613359e-03 -4.000581e-05 3.420482e-05 5.337941e-05 -8.435659e-04 7.122351e-04 1.145807e-03 1.688375e-03 7.601146e-05 3.821246e-04
Normal mode(nmw): 31 1.704227e-02 3.740345e+03 2.038981e-04 1.391953e-05 8.465551e-05 1.463335e-04 4.932011e-04 9.072375e-04 -7.550170e-04 1.192104e-03 -2.954198e-03 -2.750867e-04 7.376338e-06 -1.093979e-06 -6.799335e-04 -2.843308e-03 -6.586131e-04 -2.694873e-04 -1.735774e-04 -1.147059e-03 -1.069803e-02 3.141260e-03 6.542884e-03 -2.920143e-04 -7.749244e-04 -6.584286e-04 -6.783813e-02 1.032644e-02 8.527310e-03 5.316109e-01 1.132396e-01 3.135890e-01 5.543679e-01 -2.838045e-01 -4.619392e-01
Normal mode(nmw): 32 1.779541e-02 3.905640e+03 -7.010839e-06 -1.526392e-04 -2.619816e-04 -9.301797e-05 -3.551938e-04 -6.600917e-04 -6.177546e-04 1.622095e-03 -2.213030e-03 4.366571e-05 1.144785e-04 1.389161e-04 -4.811042e-04 -2.425682e-03 4.927855e-04 1.281671e-04 1.508174e-04 6.667320e-04 7.744405e-03 -2.237871e-03 -4.633442e-03 1.183790e-04 4.203447e-04 4.199126e-04 -1.284675e-02 -1.928952e-02 -4.004720e-02 6.950176e-01 1.034043e-01 3.226556e-01 -4.967708e-01 2.112984e-01 3.293632e-01
'i' following the frequency means the imaginary frequency.
Elapsed time(omp) for the SCF = 17.482696[s].
********** DONE: PM3/PDDG-SCF **********
Summary for memory usage:
Max Heap: 1.088864[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 17.44[s]. <<<<<
>>>>> Elapsed time: 17[s]. <<<<<
>>>>> Elapsed time(OMP): 17.4857[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_force.in 0000644 0001750 0001750 00000001271 12423226372 016752 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 0
dt 0.05
MD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_zindos_directCIS_singlet_force.dat 0000644 0001750 0001750 00000554127 12423226372 022517 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:47 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | no |
active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 2.741780e-01 0.000000e+00
SCF iter 2 4.569075e-02 1.064054e+00
SCF iter 3 7.467930e-03 1.927365e-01
SCF iter 4 1.274162e-03 3.256320e-02
SCF iter 5 2.123605e-04 5.368905e-03
SCF iter 6 5.296219e-06 1.000246e-03 on
SCF iter 7 8.566534e-07 2.705103e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.391346e+00 -3.786076e+01
Energy of MO: 1 occ -9.531654e-01 -2.593716e+01
Energy of MO: 2 occ -6.906617e-01 -1.879401e+01
Energy of MO: 3 occ -6.837851e-01 -1.860689e+01
Energy of MO: 4 occ -5.644350e-01 -1.535918e+01
Energy of MO: 5 occ -4.972510e-01 -1.353100e+01
Energy of MO: 6 occ -4.889483e-01 -1.330507e+01
Energy of MO: 7 unocc 1.401040e-01 3.812454e+00
Energy of MO: 8 unocc 1.649796e-01 4.489360e+00
Energy of MO: 9 unocc 2.515771e-01 6.845815e+00
Energy of MO: 10 unocc 2.568032e-01 6.988027e+00
Energy of MO: 11 unocc 2.621120e-01 7.132488e+00
Energy of MO: 12 unocc 2.639601e-01 7.182778e+00
Energy of MO: 13 unocc 3.422138e-01 9.312185e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.340728e+00 -1.453298e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.671333e+01 7.269124e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
Elapsed time(omp) for the SCF = 0.025901[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.012465[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8)
Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12)
Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11)
Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9)
Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12)
Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10)
Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11)
Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11)
Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9)
Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10)
Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11)
Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12)
Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13)
Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12)
Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13)
Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7)
Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7)
Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8)
Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8)
Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13)
Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9)
Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11)
Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9)
Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12)
Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10)
Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11)
Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11)
Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13)
Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13)
Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13)
Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7)
Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8)
Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9)
Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10)
Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11)
Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12)
Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13)
Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7)
Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8)
Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9)
Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10)
Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12)
Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11)
Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01
Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01
Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01
Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01
Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01
Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01
Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01
Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00
Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01
Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01
Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00
Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00
Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01
Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01
Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00
Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01
Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01
Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01
Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02
Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01
Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01
Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01
Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01
Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01
Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01
Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01
Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01
Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01
Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01
Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01
Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00
Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01
Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01
Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01
Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01
Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01
Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01
Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00
Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00
Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00
Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01
Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01
Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01
Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01
Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01
Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00
Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01
Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01
Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01
Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01
Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01
Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01
Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01
Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01
Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01
Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00
Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01
Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02
Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00
Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00
Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01
Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01
Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00
Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01
Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01
Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01
Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02
Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01
Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01
Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01
Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01
Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01
Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01
Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01
Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01
Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01
Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01
Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01
Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00
Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01
Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01
Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01
Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01
Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01
Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01
Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00
Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00
Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00
Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01
Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01
Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01
Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01
Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01
Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00
Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01
Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01
Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00
Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00
Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02
Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02
Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00
Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01
Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02
Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03
Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01
Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01
Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00
Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00
Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00
Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01
Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01
Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01
Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01
Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00
Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01
Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00
Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02
Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02
Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00
Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00
Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00
Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01
Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01
Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00
Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00
Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00
Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01
Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01
Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02
Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03
Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00
Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02
Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01
Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01
Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01
Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01
Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01
Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01
Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00
Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01
Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02
Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01
Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02
Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01
Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01
Elapsed time(omp) for the CIS = 0.025786[s].
********** DONE: ZINDO/S-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.671333e+01 7.269124e+02
Electronic
(inc. core rep.): -4.912965e+00 -1.336896e+02
Total: -4.912965e+00 -1.336896e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.012931e-05 0.000000e+00
SCF iter 1 6.151700e-06 1.555408e-04
SCF iter 2 1.384964e-06 3.482139e-05
SCF iter 3 3.047989e-07 7.004300e-06
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.391002e+00 -3.785140e+01
Energy of MO: 1 occ -9.529724e-01 -2.593191e+01
Energy of MO: 2 occ -6.905779e-01 -1.879173e+01
Energy of MO: 3 occ -6.836936e-01 -1.860440e+01
Energy of MO: 4 occ -5.644437e-01 -1.535942e+01
Energy of MO: 5 occ -4.972347e-01 -1.353055e+01
Energy of MO: 6 occ -4.889254e-01 -1.330444e+01
Energy of MO: 7 unocc 1.399863e-01 3.809251e+00
Energy of MO: 8 unocc 1.648523e-01 4.485894e+00
Energy of MO: 9 unocc 2.514517e-01 6.842403e+00
Energy of MO: 10 unocc 2.566716e-01 6.984445e+00
Energy of MO: 11 unocc 2.619730e-01 7.128705e+00
Energy of MO: 12 unocc 2.638385e-01 7.179468e+00
Energy of MO: 13 unocc 3.421475e-01 9.310382e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.343724e+00 -1.454113e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.670698e+01 7.267398e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02
Elapsed time(omp) for the SCF = 0.007707[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.012815[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7)
Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7)
Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8)
Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8)
Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7)
Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8)
Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12)
Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11)
Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9)
Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12)
Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10)
Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11)
Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11)
Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9)
Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10)
Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11)
Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12)
Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13)
Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12)
Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13)
Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7)
Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7)
Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8)
Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8)
Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13)
Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9)
Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11)
Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9)
Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12)
Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10)
Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11)
Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11)
Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13)
Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13)
Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13)
Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7)
Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8)
Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9)
Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10)
Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11)
Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12)
Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13)
Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7)
Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8)
Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9)
Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10)
Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12)
Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11)
Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01
Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01
Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01
Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01
Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01
Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01
Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01
Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01
Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00
Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01
Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01
Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00
Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00
Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01
Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01
Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00
Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01
Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01
Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01
Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02
Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01
Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01
Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01
Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01
Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01
Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01
Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01
Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01
Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01
Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01
Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01
Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00
Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01
Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01
Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01
Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01
Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01
Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01
Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00
Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00
Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00
Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01
Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01
Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01
Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01
Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01
Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00
Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01
Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01
Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01
Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01
Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01
Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01
Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01
Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01
Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01
Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01
Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00
Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01
Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02
Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00
Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00
Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01
Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01
Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00
Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01
Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01
Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01
Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02
Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01
Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01
Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01
Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01
Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01
Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01
Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01
Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01
Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01
Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01
Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01
Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00
Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01
Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01
Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01
Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01
Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01
Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01
Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00
Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00
Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00
Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01
Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01
Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01
Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01
Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01
Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00
Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01
Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01
Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00
Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00
Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02
Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02
Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00
Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01
Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02
Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03
Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01
Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01
Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00
Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00
Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00
Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01
Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01
Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01
Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01
Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00
Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01
Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00
Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02
Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02
Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00
Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00
Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00
Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01
Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01
Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00
Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00
Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00
Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01
Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01
Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02
Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03
Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00
Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02
Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01
Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01
Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01
Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01
Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01
Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01
Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00
Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01
Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02
Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01
Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02
Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01
Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01
Elapsed time(omp) for the CIS = 0.025521[s].
********** DONE: ZINDO/S-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.101616e-03 8.439994e-02
Core repulsion: 2.670698e+01 7.267398e+02
Electronic
(inc. core rep.): -4.916068e+00 -1.337741e+02
Total: -4.912966e+00 -1.336897e+02
Error: 1.665206e-06 4.531293e-05
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07
Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03
Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04
Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01
Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01
Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01
Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01
Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02
Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02
Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03
Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01
Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01
Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01
Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01
Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 9.004148e-05 0.000000e+00
SCF iter 1 1.838387e-05 4.651175e-04
SCF iter 2 4.142454e-06 1.038692e-04
SCF iter 3 9.122812e-07 2.088568e-05
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.389972e+00 -3.782336e+01
Energy of MO: 1 occ -9.523937e-01 -2.591616e+01
Energy of MO: 2 occ -6.903259e-01 -1.878487e+01
Energy of MO: 3 occ -6.834188e-01 -1.859692e+01
Energy of MO: 4 occ -5.644691e-01 -1.536011e+01
Energy of MO: 5 occ -4.971851e-01 -1.352920e+01
Energy of MO: 6 occ -4.888565e-01 -1.330257e+01
Energy of MO: 7 unocc 1.396338e-01 3.799661e+00
Energy of MO: 8 unocc 1.644708e-01 4.475515e+00
Energy of MO: 9 unocc 2.510760e-01 6.832180e+00
Energy of MO: 10 unocc 2.562768e-01 6.973702e+00
Energy of MO: 11 unocc 2.615559e-01 7.117355e+00
Energy of MO: 12 unocc 2.634749e-01 7.169574e+00
Energy of MO: 13 unocc 3.419495e-01 9.304994e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.352686e+00 -1.456552e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.668799e+01 7.262230e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02
Elapsed time(omp) for the SCF = 0.013152[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.019316[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7)
Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7)
Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8)
Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8)
Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7)
Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8)
Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12)
Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11)
Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9)
Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12)
Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10)
Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11)
Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11)
Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9)
Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10)
Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11)
Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12)
Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13)
Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12)
Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13)
Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7)
Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7)
Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8)
Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8)
Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13)
Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9)
Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11)
Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9)
Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12)
Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10)
Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11)
Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11)
Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13)
Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13)
Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13)
Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7)
Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8)
Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9)
Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10)
Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11)
Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12)
Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13)
Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7)
Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8)
Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9)
Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10)
Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12)
Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11)
Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01
Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01
Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01
Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01
Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01
Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01
Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01
Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01
Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00
Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01
Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02
Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00
Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00
Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01
Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01
Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00
Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01
Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01
Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01
Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02
Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01
Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01
Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01
Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01
Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01
Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01
Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01
Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01
Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01
Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01
Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01
Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00
Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01
Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01
Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01
Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01
Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01
Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01
Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00
Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00
Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00
Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01
Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01
Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01
Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01
Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01
Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00
Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01
Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01
Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01
Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01
Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01
Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01
Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01
Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01
Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01
Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01
Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00
Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01
Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02
Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00
Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00
Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01
Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01
Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00
Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01
Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01
Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01
Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02
Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01
Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01
Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01
Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01
Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01
Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01
Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01
Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01
Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01
Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01
Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01
Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00
Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01
Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01
Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01
Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01
Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01
Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01
Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00
Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00
Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00
Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01
Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01
Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01
Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01
Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01
Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00
Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01
Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01
Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00
Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00
Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02
Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02
Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00
Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01
Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02
Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03
Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01
Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01
Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00
Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00
Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00
Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01
Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01
Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01
Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01
Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00
Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01
Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00
Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02
Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02
Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00
Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00
Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00
Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01
Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01
Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00
Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00
Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00
Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01
Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01
Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02
Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03
Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00
Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02
Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01
Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01
Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01
Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01
Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01
Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01
Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00
Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01
Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02
Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01
Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02
Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01
Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01
Elapsed time(omp) for the CIS = 0.041726[s].
********** DONE: ZINDO/S-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.238119e-02 3.369120e-01
Core repulsion: 2.668799e+01 7.262230e+02
Electronic
(inc. core rep.): -4.925352e+00 -1.340267e+02
Total: -4.912971e+00 -1.336898e+02
Error: 6.199915e-06 1.687096e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06
Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03
Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04
Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01
Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01
Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01
Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01
Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02
Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02
Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03
Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00
Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00
Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00
Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00
Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.498409e-04 0.000000e+00
SCF iter 1 3.062588e-05 7.746258e-04
SCF iter 2 6.906998e-06 1.731280e-04
SCF iter 3 1.521985e-06 3.483821e-05
SCF iter 4 3.494007e-07 7.911463e-06
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.388260e+00 -3.777679e+01
Energy of MO: 1 occ -9.514320e-01 -2.588999e+01
Energy of MO: 2 occ -6.899050e-01 -1.877342e+01
Energy of MO: 3 occ -6.829603e-01 -1.858444e+01
Energy of MO: 4 occ -5.645104e-01 -1.536123e+01
Energy of MO: 5 occ -4.971012e-01 -1.352692e+01
Energy of MO: 6 occ -4.887407e-01 -1.329942e+01
Energy of MO: 7 unocc 1.390462e-01 3.783670e+00
Energy of MO: 8 unocc 1.638356e-01 4.458229e+00
Energy of MO: 9 unocc 2.504497e-01 6.815137e+00
Energy of MO: 10 unocc 2.556207e-01 6.955850e+00
Energy of MO: 11 unocc 2.608605e-01 7.098432e+00
Energy of MO: 12 unocc 2.628710e-01 7.153141e+00
Energy of MO: 13 unocc 3.416200e-01 9.296027e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.367537e+00 -1.460593e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.665645e+01 7.253647e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02
Elapsed time(omp) for the SCF = 0.007562[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.012379[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7)
Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7)
Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8)
Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8)
Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7)
Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8)
Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12)
Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11)
Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9)
Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12)
Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10)
Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11)
Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11)
Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9)
Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10)
Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11)
Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12)
Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13)
Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12)
Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13)
Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7)
Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7)
Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8)
Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8)
Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13)
Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9)
Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11)
Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9)
Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12)
Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12)
Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11)
Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11)
Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13)
Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13)
Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13)
Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7)
Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8)
Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9)
Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10)
Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11)
Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12)
Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13)
Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7)
Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8)
Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9)
Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10)
Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12)
Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11)
Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01
Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01
Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01
Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01
Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01
Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01
Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01
Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01
Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00
Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01
Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02
Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00
Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00
Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01
Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01
Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00
Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01
Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01
Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01
Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02
Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01
Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01
Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01
Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01
Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01
Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01
Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01
Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01
Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01
Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01
Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01
Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00
Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01
Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01
Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01
Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01
Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01
Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01
Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00
Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00
Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00
Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01
Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01
Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01
Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01
Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01
Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00
Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01
Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01
Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01
Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01
Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01
Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01
Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01
Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01
Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01
Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01
Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00
Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01
Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02
Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00
Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00
Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01
Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01
Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00
Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01
Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01
Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01
Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01
Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01
Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01
Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01
Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01
Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01
Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01
Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01
Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01
Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01
Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01
Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01
Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00
Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01
Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01
Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01
Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01
Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01
Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01
Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00
Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00
Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00
Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01
Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01
Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01
Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01
Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01
Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00
Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01
Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01
Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00
Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00
Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02
Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02
Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00
Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01
Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02
Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02
Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01
Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01
Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00
Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00
Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00
Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01
Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01
Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01
Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01
Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00
Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01
Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00
Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02
Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02
Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00
Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00
Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00
Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01
Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01
Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00
Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00
Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00
Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01
Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01
Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02
Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03
Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00
Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02
Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01
Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01
Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01
Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01
Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01
Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01
Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00
Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01
Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02
Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01
Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02
Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01
Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01
Elapsed time(omp) for the CIS = 0.032913[s].
********** DONE: ZINDO/S-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.776338e-02 7.554861e-01
Core repulsion: 2.665645e+01 7.253647e+02
Electronic
(inc. core rep.): -4.940742e+00 -1.344455e+02
Total: -4.912979e+00 -1.336900e+02
Error: 1.413228e-05 3.845621e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06
Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03
Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04
Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01
Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01
Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01
Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01
Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02
Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02
Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02
Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00
Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00
Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00
Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00
Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.089374e-04 0.000000e+00
SCF iter 1 4.275924e-05 1.081370e-03
SCF iter 2 9.654137e-06 2.419323e-04
SCF iter 3 2.128840e-06 4.873117e-05
SCF iter 4 4.891996e-07 1.108567e-05
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.385877e+00 -3.771193e+01
Energy of MO: 1 occ -9.500903e-01 -2.585348e+01
Energy of MO: 2 occ -6.893140e-01 -1.875734e+01
Energy of MO: 3 occ -6.823173e-01 -1.856695e+01
Energy of MO: 4 occ -5.645657e-01 -1.536274e+01
Energy of MO: 5 occ -4.969813e-01 -1.352366e+01
Energy of MO: 6 occ -4.885768e-01 -1.329496e+01
Energy of MO: 7 unocc 1.382245e-01 3.761309e+00
Energy of MO: 8 unocc 1.629479e-01 4.434073e+00
Energy of MO: 9 unocc 2.495726e-01 6.791271e+00
Energy of MO: 10 unocc 2.547066e-01 6.930975e+00
Energy of MO: 11 unocc 2.598871e-01 7.071944e+00
Energy of MO: 12 unocc 2.620296e-01 7.130245e+00
Energy of MO: 13 unocc 3.411599e-01 9.283509e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.388153e+00 -1.466203e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.661253e+01 7.241697e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02
Elapsed time(omp) for the SCF = 0.027673[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.014696[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7)
Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7)
Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8)
Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8)
Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7)
Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8)
Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12)
Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11)
Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9)
Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12)
Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10)
Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11)
Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11)
Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9)
Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10)
Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11)
Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12)
Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13)
Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12)
Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13)
Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7)
Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7)
Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8)
Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8)
Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13)
Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9)
Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11)
Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9)
Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12)
Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12)
Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11)
Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11)
Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13)
Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13)
Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13)
Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7)
Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8)
Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9)
Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10)
Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11)
Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12)
Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13)
Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7)
Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8)
Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9)
Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10)
Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12)
Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11)
Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01
Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01
Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01
Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01
Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01
Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01
Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01
Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01
Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00
Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01
Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02
Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00
Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00
Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01
Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01
Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00
Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01
Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01
Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01
Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02
Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01
Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01
Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01
Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01
Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01
Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01
Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01
Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01
Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01
Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01
Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01
Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01
Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01
Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01
Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01
Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01
Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01
Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01
Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00
Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00
Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00
Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01
Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01
Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01
Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01
Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01
Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00
Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01
Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01
Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01
Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01
Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01
Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01
Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01
Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01
Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01
Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01
Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00
Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01
Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02
Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00
Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00
Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01
Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01
Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00
Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01
Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01
Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01
Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01
Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01
Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01
Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01
Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01
Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01
Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01
Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01
Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01
Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01
Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01
Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01
Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00
Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01
Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01
Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01
Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01
Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01
Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01
Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00
Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00
Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00
Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01
Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01
Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01
Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01
Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01
Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00
Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01
Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01
Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00
Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00
Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02
Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02
Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00
Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01
Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02
Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02
Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01
Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01
Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00
Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00
Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00
Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01
Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01
Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01
Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01
Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00
Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01
Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00
Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02
Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02
Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00
Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00
Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00
Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01
Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01
Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00
Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00
Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00
Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01
Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01
Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02
Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03
Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00
Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02
Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01
Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01
Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01
Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01
Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01
Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01
Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00
Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01
Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02
Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01
Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02
Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01
Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01
Elapsed time(omp) for the CIS = 0.034894[s].
********** DONE: ZINDO/S-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.912426e-02 1.336750e+00
Core repulsion: 2.661253e+01 7.241697e+02
Electronic
(inc. core rep.): -4.962114e+00 -1.350271e+02
Total: -4.912990e+00 -1.336903e+02
Error: 2.472993e-05 6.729411e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06
Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03
Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04
Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01
Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01
Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01
Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01
Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02
Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02
Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02
Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00
Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00
Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00
Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00
Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.675486e-04 0.000000e+00
SCF iter 1 5.485627e-05 1.386862e-03
SCF iter 2 1.240378e-05 3.106843e-04
SCF iter 3 2.737951e-06 6.266642e-05
SCF iter 4 6.300142e-07 1.428737e-05
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.382834e+00 -3.762912e+01
Energy of MO: 1 occ -9.483738e-01 -2.580677e+01
Energy of MO: 2 occ -6.885512e-01 -1.873658e+01
Energy of MO: 3 occ -6.814889e-01 -1.854440e+01
Energy of MO: 4 occ -5.646326e-01 -1.536456e+01
Energy of MO: 5 occ -4.968232e-01 -1.351936e+01
Energy of MO: 6 occ -4.883630e-01 -1.328914e+01
Energy of MO: 7 unocc 1.371690e-01 3.732589e+00
Energy of MO: 8 unocc 1.618090e-01 4.403083e+00
Energy of MO: 9 unocc 2.484445e-01 6.760572e+00
Energy of MO: 10 unocc 2.535387e-01 6.899194e+00
Energy of MO: 11 unocc 2.586363e-01 7.037909e+00
Energy of MO: 12 unocc 2.609540e-01 7.100976e+00
Energy of MO: 13 unocc 3.405706e-01 9.267471e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.414361e+00 -1.473334e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.655647e+01 7.226442e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02
Elapsed time(omp) for the SCF = 0.021432[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.018793[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7)
Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7)
Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8)
Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8)
Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7)
Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8)
Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12)
Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11)
Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9)
Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12)
Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10)
Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11)
Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11)
Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9)
Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10)
Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11)
Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12)
Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13)
Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12)
Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13)
Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7)
Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7)
Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8)
Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8)
Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13)
Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9)
Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11)
Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9)
Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12)
Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12)
Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11)
Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11)
Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13)
Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13)
Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13)
Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7)
Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8)
Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9)
Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10)
Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11)
Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12)
Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13)
Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7)
Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8)
Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9)
Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10)
Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12)
Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11)
Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01
Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01
Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01
Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01
Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01
Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01
Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01
Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01
Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00
Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01
Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02
Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00
Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00
Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01
Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01
Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00
Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01
Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01
Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01
Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02
Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01
Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01
Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01
Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01
Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01
Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01
Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01
Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01
Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01
Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01
Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01
Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01
Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01
Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01
Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01
Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01
Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01
Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01
Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00
Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00
Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00
Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01
Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01
Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01
Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01
Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01
Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00
Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01
Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01
Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01
Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01
Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01
Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01
Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01
Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01
Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01
Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01
Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00
Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01
Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02
Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00
Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00
Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01
Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01
Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00
Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01
Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01
Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01
Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01
Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01
Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01
Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01
Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01
Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01
Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01
Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01
Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01
Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01
Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01
Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01
Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00
Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01
Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01
Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01
Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01
Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01
Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01
Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00
Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00
Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00
Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01
Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01
Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01
Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01
Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01
Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00
Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01
Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01
Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00
Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00
Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02
Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02
Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00
Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01
Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02
Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02
Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01
Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01
Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00
Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00
Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00
Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01
Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02
Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01
Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01
Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00
Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01
Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00
Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02
Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02
Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00
Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00
Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00
Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01
Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01
Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00
Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00
Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00
Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01
Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01
Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03
Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02
Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00
Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02
Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01
Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01
Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01
Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01
Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01
Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01
Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00
Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01
Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02
Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01
Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02
Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01
Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01
Elapsed time(omp) for the CIS = 0.033918[s].
********** DONE: ZINDO/S-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 7.629363e-02 2.076072e+00
Core repulsion: 2.655647e+01 7.226442e+02
Electronic
(inc. core rep.): -4.989296e+00 -1.357668e+02
Total: -4.913003e+00 -1.336907e+02
Error: 3.799684e-05 1.033955e-03
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06
Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03
Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04
Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01
Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01
Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01
Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01
Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02
Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01
Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02
Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00
Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00
Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00
Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00
Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.194652[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.7[s]. <<<<<
>>>>> Elapsed time: 1[s]. <<<<<
>>>>> Elapsed time(OMP): 0.697775[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_mndo.in 0000644 0001750 0001750 00000001170 12423226372 015171 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/ch4_pm3_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000022427 12423226372 020774 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 16
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 4 | active_vir | 4 | nstates | 4 | max_iter | 200 |
max_dim | 16 | norm_tol | 0.000001 | cis_end | geometry | c | 0.647389 | 0.820131 | 0.000000 |
h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1.004062 |
1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 1.757835e-01 0.000000e+00
SCF iter 2 1.012048e-01 4.015232e-01
SCF iter 3 5.974196e-02 2.545605e-01
SCF iter 4 3.543926e-02 1.775382e-01
SCF iter 5 2.103250e-02 1.112677e-01
SCF iter 6 4.288957e-05 6.732340e-02 on
SCF iter 7 1.431163e-05 1.425692e-04 on
SCF iter 8 1.199974e-05 3.566057e-05 on
SCF iter 9 4.763709e-06 3.286190e-05 on
SCF iter 10 2.003048e-07 1.334285e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.108464e+00 -3.016308e+01
Energy of MO: 1 occ -5.120541e-01 -1.393381e+01
Energy of MO: 2 occ -5.040072e-01 -1.371484e+01
Energy of MO: 3 occ -4.950494e-01 -1.347109e+01
Energy of MO: 4 unocc 1.586576e-01 4.317327e+00
Energy of MO: 5 unocc 1.671379e-01 4.548089e+00
Energy of MO: 6 unocc 1.714483e-01 4.665382e+00
Energy of MO: 7 unocc 1.754100e-01 4.773187e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.632910e+00 -1.804921e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.590546e+00 2.065509e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02
Elapsed time(omp) for the SCF = 0.022034[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.002352[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.507483e-02
2-th excited: norm of the residual = 5.437677e-02
3-th excited: norm of the residual = 5.530622e-02
4-th excited: norm of the residual = 2.716947e-02
Davidson iter=1
1-th excited: norm of the residual = 6.288445e-02
2-th excited: norm of the residual = 3.198423e-02
3-th excited: norm of the residual = 4.669199e-02
4-th excited: norm of the residual = 1.739985e-02
Davidson iter=2
1-th excited: norm of the residual = 6.968203e-03
2-th excited: norm of the residual = 4.128598e-03
3-th excited: norm of the residual = 3.763062e-03
4-th excited: norm of the residual = 4.157423e-02
Davidson iter=3
1-th excited: norm of the residual = 2.991149e-16
2-th excited: norm of the residual = 3.654154e-16
3-th excited: norm of the residual = 4.151579e-16
4-th excited: norm of the residual = 4.045346e-16
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5)
Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4)
Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4)
Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01
Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01
Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00
Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00
Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01
Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01
Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00
Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00
Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01
Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00
Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00
Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00
Elapsed time(omp) for the CIS = 0.006431[s].
********** DONE: PM3-CIS **********
Summary for memory usage:
Max Heap: 0.085976[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0310261[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_mndo_force.in 0000644 0001750 0001750 00000001265 12423226372 016354 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 0
dt 0.05
MD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_opt_steepest.in 0000644 0001750 0001750 00000001134 12423226372 020370 0 ustar mbanck mbanck // example of the input file
THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
OPTIMIZATION
method steepest_descent
total_steps 50
electronic_state 0
max_gradient 0.00045
rms_gradient 0.00030
dt 50
OPTIMIZATION_END
// methylene-3
GEOMETRY
C -0.1000 0.1000 0.0000
C 1.6938 0.0000 -0.1000
H -0.381 1.1411 0.0000
H -0.2681 -0.5205 -0.9016
H -0.3681 -0.4725 0.8016
H 1.9519 0.5200 -0.9007
H 1.8519 0.5300 0.8007
H 1.7519 -1.0401 -0.1000
GEOMETRY_END
molds-0.3.1/test/ch4_mndo_directCIS_singlet.dat 0000644 0001750 0001750 00000033627 12423226372 020701 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 16
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 4 | active_vir | 4 | nstates | 16 | cis_end | geometry |
c | 0.647389 | 0.820131 | 0.000000 | h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 |
1.324529 | 0.873652 | h | 1.004062 | 1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 2.241573e-01 0.000000e+00
SCF iter 2 1.129259e-01 4.644770e-01
SCF iter 3 5.626829e-02 3.225697e-01
SCF iter 4 2.808312e-02 1.794371e-01
SCF iter 5 1.402353e-02 9.143958e-02
SCF iter 6 4.109127e-05 4.577218e-02 on
SCF iter 7 1.635188e-05 1.158379e-04 on
SCF iter 8 2.475641e-06 5.289384e-05 on
SCF iter 9 1.292581e-07 8.276941e-06 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.150663e+00 -3.131140e+01
Energy of MO: 1 occ -5.243128e-01 -1.426739e+01
Energy of MO: 2 occ -5.164948e-01 -1.405465e+01
Energy of MO: 3 occ -5.075206e-01 -1.381045e+01
Energy of MO: 4 unocc 1.623294e-01 4.417242e+00
Energy of MO: 5 unocc 1.678097e-01 4.566370e+00
Energy of MO: 6 unocc 1.721283e-01 4.683886e+00
Energy of MO: 7 unocc 2.330809e-01 6.342505e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.797482e+00 -1.849704e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.660118e+00 2.084441e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02
| [a.u.] | [Kcal/mol] |
Heats of formation: -1.457510e-02 -9.146013e+00
Elapsed time(omp) for the SCF = 0.040668[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.003953[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4)
Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5)
Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5)
Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6)
Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4)
Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4)
Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6)
Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5)
Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6)
Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7)
Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7)
Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7)
Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4)
Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5)
Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6)
Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01
Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01
Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00
Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01
Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01
Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01
Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01
Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01
Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02
Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01
Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00
Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00
Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00
Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01
Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01
Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01
Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01
Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01
Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00
Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01
Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01
Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00
Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01
Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01
Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01
Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01
Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00
Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00
Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01
Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01
Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01
Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01
Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01
Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00
Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00
Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00
Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01
Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01
Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01
Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01
Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01
Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01
Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00
Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00
Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01
Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01
Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01
Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02
Elapsed time(omp) for the CIS = 0.013482[s].
********** DONE: MNDO-CIS **********
Summary for memory usage:
Max Heap: 0.094520[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.06[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0583391[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_zindos_directCIS_singlet_force.in 0000644 0001750 0001750 00000001402 12423226372 022334 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/h2o_zindos_directCIS_singlet.in 0000644 0001750 0001750 00000000606 12423226372 021111 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 4
active_vir 2
nstates 8
CIS_END
GEOMETRY
O 0.869272 0.760000 0.020109
H 1.829272 0.767931 0.025109
H 0.548818 1.672867 0.015109
GEOMETRY_END
molds-0.3.1/test/ch4_pm3.in 0000644 0001750 0001750 00000001006 12423226372 014645 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C -0.29836427 2.57616749 0.00000000
H 0.05829015 1.56735749 0.10000000
H 0.05830857 3.08056568 0.87365150
H 0.05830857 3.08056568 -0.87365150
H -1.36836427 2.57618068 0.00000000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_davidsonCIS_singlet_force.dat 0000644 0001750 0001750 00000215552 12423226372 022477 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:54 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | yes |
active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 | max_dim | 49 |
norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.719166e-01 0.000000e+00
SCF iter 2 7.840671e-02 4.723847e-01
SCF iter 3 3.471404e-02 3.319511e-01
SCF iter 4 1.552814e-02 1.561359e-01
SCF iter 5 6.989448e-03 6.958212e-02
SCF iter 6 2.887553e-05 3.100177e-02 on
SCF iter 7 6.785041e-06 1.543428e-04 on
SCF iter 8 2.577452e-06 3.755984e-05 on
SCF iter 9 5.501233e-07 1.213723e-05 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315630e+00 -3.580040e+01
Energy of MO: 1 occ -9.012459e-01 -2.452434e+01
Energy of MO: 2 occ -5.665117e-01 -1.541569e+01
Energy of MO: 3 occ -5.600988e-01 -1.524119e+01
Energy of MO: 4 occ -4.863008e-01 -1.323303e+01
Energy of MO: 5 occ -4.692403e-01 -1.276878e+01
Energy of MO: 6 occ -4.631586e-01 -1.260329e+01
Energy of MO: 7 unocc 1.376577e-01 3.745888e+00
Energy of MO: 8 unocc 1.425368e-01 3.878655e+00
Energy of MO: 9 unocc 1.581580e-01 4.303733e+00
Energy of MO: 10 unocc 1.722615e-01 4.687511e+00
Energy of MO: 11 unocc 1.780244e-01 4.844330e+00
Energy of MO: 12 unocc 2.129567e-01 5.794894e+00
Energy of MO: 13 unocc 2.198782e-01 5.983239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255203e+01 -3.415609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207380e+01 6.006635e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736798e-02 -1.717367e+01
Elapsed time(omp) for the SCF = 0.179242[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.099399[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.337022e-02
2-th excited: norm of the residual = 4.151670e-02
3-th excited: norm of the residual = 4.077213e-02
4-th excited: norm of the residual = 5.234701e-02
Davidson iter=1
1-th excited: norm of the residual = 2.998819e-02
2-th excited: norm of the residual = 1.963585e-02
3-th excited: norm of the residual = 2.430155e-02
4-th excited: norm of the residual = 3.606111e-02
Davidson iter=2
1-th excited: norm of the residual = 6.880459e-03
2-th excited: norm of the residual = 3.563740e-03
3-th excited: norm of the residual = 1.674755e-02
4-th excited: norm of the residual = 1.234469e-02
Davidson iter=3
1-th excited: norm of the residual = 2.634101e-03
2-th excited: norm of the residual = 3.022702e-03
3-th excited: norm of the residual = 6.321530e-03
4-th excited: norm of the residual = 7.294181e-03
Davidson iter=4
1-th excited: norm of the residual = 3.226423e-04
2-th excited: norm of the residual = 1.639920e-03
3-th excited: norm of the residual = 9.439850e-03
4-th excited: norm of the residual = 5.899451e-03
Davidson iter=5
1-th excited: norm of the residual = 1.012151e-04
2-th excited: norm of the residual = 3.741366e-04
3-th excited: norm of the residual = 1.023421e-02
4-th excited: norm of the residual = 5.018593e-03
Davidson iter=6
1-th excited: norm of the residual = 3.277426e-05
2-th excited: norm of the residual = 1.133669e-04
3-th excited: norm of the residual = 2.228419e-03
4-th excited: norm of the residual = 4.566716e-03
Davidson iter=7
1-th excited: norm of the residual = 7.497578e-06
2-th excited: norm of the residual = 3.775333e-05
3-th excited: norm of the residual = 1.300984e-03
4-th excited: norm of the residual = 1.645649e-03
Davidson iter=8
1-th excited: norm of the residual = 1.392621e-06
2-th excited: norm of the residual = 8.620839e-06
3-th excited: norm of the residual = 3.694685e-04
4-th excited: norm of the residual = 5.939757e-04
Davidson iter=9
1-th excited: norm of the residual = 1.678928e-07
2-th excited: norm of the residual = 2.356975e-06
3-th excited: norm of the residual = 1.683180e-04
4-th excited: norm of the residual = 2.797182e-04
Davidson iter=10
1-th excited: norm of the residual = 7.729718e-08
2-th excited: norm of the residual = 1.460810e-07
3-th excited: norm of the residual = 4.278585e-06
4-th excited: norm of the residual = 8.949224e-06
Davidson iter=11
1-th excited: norm of the residual = 6.440569e-08
2-th excited: norm of the residual = 1.416007e-07
3-th excited: norm of the residual = 3.561773e-07
4-th excited: norm of the residual = 7.041609e-07
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10)
Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02
Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02
Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01
Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02
Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02
Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01
Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01
Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01
Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00
Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00
Elapsed time(omp) for the CIS = 0.340516[s].
********** DONE: MNDO-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.207380e+01 6.006635e+02
Electronic
(inc. core rep.): -1.225091e+01 -3.333668e+02
Total: -1.225091e+01 -3.333668e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.401714e-06 0.000000e+00
SCF iter 1 4.310568e-07 4.709635e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315622e+00 -3.580020e+01
Energy of MO: 1 occ -9.012383e-01 -2.452414e+01
Energy of MO: 2 occ -5.665074e-01 -1.541557e+01
Energy of MO: 3 occ -5.600958e-01 -1.524110e+01
Energy of MO: 4 occ -4.863018e-01 -1.323305e+01
Energy of MO: 5 occ -4.692370e-01 -1.276869e+01
Energy of MO: 6 occ -4.631557e-01 -1.260321e+01
Energy of MO: 7 unocc 1.376545e-01 3.745799e+00
Energy of MO: 8 unocc 1.425327e-01 3.878544e+00
Energy of MO: 9 unocc 1.581578e-01 4.303728e+00
Energy of MO: 10 unocc 1.722592e-01 4.687449e+00
Energy of MO: 11 unocc 1.780212e-01 4.844243e+00
Energy of MO: 12 unocc 2.129520e-01 5.794766e+00
Energy of MO: 13 unocc 2.198746e-01 5.983140e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255204e+01 -3.415610e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207368e+01 6.006601e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736965e-02 -1.717471e+01
Elapsed time(omp) for the SCF = 0.045645[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.081142[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.336983e-02
2-th excited: norm of the residual = 4.151611e-02
3-th excited: norm of the residual = 4.077428e-02
4-th excited: norm of the residual = 5.234423e-02
Davidson iter=1
1-th excited: norm of the residual = 2.998424e-02
2-th excited: norm of the residual = 1.962091e-02
3-th excited: norm of the residual = 2.432380e-02
4-th excited: norm of the residual = 3.614580e-02
Davidson iter=2
1-th excited: norm of the residual = 6.878291e-03
2-th excited: norm of the residual = 3.573118e-03
3-th excited: norm of the residual = 1.690022e-02
4-th excited: norm of the residual = 1.228942e-02
Davidson iter=3
1-th excited: norm of the residual = 2.634914e-03
2-th excited: norm of the residual = 3.040869e-03
3-th excited: norm of the residual = 6.268978e-03
4-th excited: norm of the residual = 7.227252e-03
Davidson iter=4
1-th excited: norm of the residual = 3.248401e-04
2-th excited: norm of the residual = 1.644268e-03
3-th excited: norm of the residual = 9.463887e-03
4-th excited: norm of the residual = 5.924573e-03
Davidson iter=5
1-th excited: norm of the residual = 1.018801e-04
2-th excited: norm of the residual = 3.749006e-04
3-th excited: norm of the residual = 1.029772e-02
4-th excited: norm of the residual = 5.038730e-03
Davidson iter=6
1-th excited: norm of the residual = 3.277466e-05
2-th excited: norm of the residual = 1.123420e-04
3-th excited: norm of the residual = 2.234155e-03
4-th excited: norm of the residual = 4.554459e-03
Davidson iter=7
1-th excited: norm of the residual = 7.493977e-06
2-th excited: norm of the residual = 3.648764e-05
3-th excited: norm of the residual = 1.308907e-03
4-th excited: norm of the residual = 1.642587e-03
Davidson iter=8
1-th excited: norm of the residual = 1.372975e-06
2-th excited: norm of the residual = 8.529410e-06
3-th excited: norm of the residual = 3.770136e-04
4-th excited: norm of the residual = 6.019142e-04
Davidson iter=9
1-th excited: norm of the residual = 1.762083e-07
2-th excited: norm of the residual = 2.372811e-06
3-th excited: norm of the residual = 1.785169e-04
4-th excited: norm of the residual = 2.923707e-04
Davidson iter=10
1-th excited: norm of the residual = 7.726687e-08
2-th excited: norm of the residual = 1.362247e-07
3-th excited: norm of the residual = 4.524449e-06
4-th excited: norm of the residual = 8.875305e-06
Davidson iter=11
1-th excited: norm of the residual = 6.605256e-08
2-th excited: norm of the residual = 1.328855e-07
3-th excited: norm of the residual = 3.317331e-07
4-th excited: norm of the residual = 6.148125e-07
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7)
Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7)
Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10)
Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01
Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02
Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02
Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01
Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02
Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02
Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02
Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01
Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01
Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01
Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00
Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00
Elapsed time(omp) for the CIS = 0.483131[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.127599e-06 1.395302e-04
Core repulsion: 2.207368e+01 6.006601e+02
Electronic
(inc. core rep.): -1.225091e+01 -3.333670e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.668212e-07 7.260631e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07
Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03
Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04
Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01
Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01
Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01
Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01
Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03
Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03
Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03
Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02
Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02
Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02
Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02
Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.373110e-06 0.000000e+00
SCF iter 1 1.334647e-06 1.548374e-05
SCF iter 2 4.575007e-07 5.037329e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315601e+00 -3.579961e+01
Energy of MO: 1 occ -9.012159e-01 -2.452353e+01
Energy of MO: 2 occ -5.664954e-01 -1.541525e+01
Energy of MO: 3 occ -5.600875e-01 -1.524088e+01
Energy of MO: 4 occ -4.863056e-01 -1.323316e+01
Energy of MO: 5 occ -4.692277e-01 -1.276844e+01
Energy of MO: 6 occ -4.631476e-01 -1.260299e+01
Energy of MO: 7 unocc 1.376445e-01 3.745528e+00
Energy of MO: 8 unocc 1.425204e-01 3.878209e+00
Energy of MO: 9 unocc 1.581575e-01 4.303719e+00
Energy of MO: 10 unocc 1.722530e-01 4.687280e+00
Energy of MO: 11 unocc 1.780121e-01 4.843996e+00
Energy of MO: 12 unocc 2.129381e-01 5.794387e+00
Energy of MO: 13 unocc 2.198636e-01 5.982841e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255204e+01 -3.415611e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207330e+01 6.006498e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.737462e-02 -1.717783e+01
Elapsed time(omp) for the SCF = 0.030728[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.179557[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.336875e-02
2-th excited: norm of the residual = 4.151431e-02
3-th excited: norm of the residual = 4.078086e-02
4-th excited: norm of the residual = 5.233581e-02
Davidson iter=1
1-th excited: norm of the residual = 2.997213e-02
2-th excited: norm of the residual = 1.957231e-02
3-th excited: norm of the residual = 2.440082e-02
4-th excited: norm of the residual = 3.644618e-02
Davidson iter=2
1-th excited: norm of the residual = 6.870874e-03
2-th excited: norm of the residual = 3.606438e-03
3-th excited: norm of the residual = 1.745421e-02
4-th excited: norm of the residual = 1.207421e-02
Davidson iter=3
1-th excited: norm of the residual = 2.638421e-03
2-th excited: norm of the residual = 3.095551e-03
3-th excited: norm of the residual = 6.137468e-03
4-th excited: norm of the residual = 7.038688e-03
Davidson iter=4
1-th excited: norm of the residual = 3.318543e-04
2-th excited: norm of the residual = 1.659965e-03
3-th excited: norm of the residual = 9.560274e-03
4-th excited: norm of the residual = 6.003168e-03
Davidson iter=5
1-th excited: norm of the residual = 1.043340e-04
2-th excited: norm of the residual = 3.782298e-04
3-th excited: norm of the residual = 1.050811e-02
4-th excited: norm of the residual = 5.091805e-03
Davidson iter=6
1-th excited: norm of the residual = 3.274064e-05
2-th excited: norm of the residual = 1.095827e-04
3-th excited: norm of the residual = 2.266977e-03
4-th excited: norm of the residual = 4.513141e-03
Davidson iter=7
1-th excited: norm of the residual = 7.465488e-06
2-th excited: norm of the residual = 3.242846e-05
3-th excited: norm of the residual = 1.336529e-03
4-th excited: norm of the residual = 1.623901e-03
Davidson iter=8
1-th excited: norm of the residual = 1.316653e-06
2-th excited: norm of the residual = 8.421401e-06
3-th excited: norm of the residual = 4.064561e-04
4-th excited: norm of the residual = 6.290482e-04
Davidson iter=9
1-th excited: norm of the residual = 2.089491e-07
2-th excited: norm of the residual = 2.572734e-06
3-th excited: norm of the residual = 2.173092e-04
4-th excited: norm of the residual = 3.375055e-04
Davidson iter=10
1-th excited: norm of the residual = 7.797874e-08
2-th excited: norm of the residual = 1.109748e-07
3-th excited: norm of the residual = 6.445696e-06
4-th excited: norm of the residual = 9.556411e-06
Davidson iter=11
1-th excited: norm of the residual = 6.528642e-08
2-th excited: norm of the residual = 1.044369e-07
3-th excited: norm of the residual = 4.051243e-07
4-th excited: norm of the residual = 4.733257e-07
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7)
Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7)
Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10)
Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01
Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02
Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02
Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01
Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02
Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02
Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02
Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01
Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01
Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01
Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00
Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00
Elapsed time(omp) for the CIS = 0.658062[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.049507e-05 5.577037e-04
Core repulsion: 2.207330e+01 6.006498e+02
Electronic
(inc. core rep.): -1.225093e+01 -3.333674e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.675371e-07 7.280113e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07
Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03
Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04
Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01
Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01
Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01
Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01
Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03
Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03
Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03
Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02
Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02
Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02
Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02
Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.211133e-06 0.000000e+00
SCF iter 1 2.199810e-06 2.554065e-05
SCF iter 2 7.536590e-07 8.312104e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315565e+00 -3.579863e+01
Energy of MO: 1 occ -9.011789e-01 -2.452252e+01
Energy of MO: 2 occ -5.664754e-01 -1.541470e+01
Energy of MO: 3 occ -5.600738e-01 -1.524051e+01
Energy of MO: 4 occ -4.863121e-01 -1.323333e+01
Energy of MO: 5 occ -4.692123e-01 -1.276802e+01
Energy of MO: 6 occ -4.631343e-01 -1.260263e+01
Energy of MO: 7 unocc 1.376280e-01 3.745078e+00
Energy of MO: 8 unocc 1.424998e-01 3.877649e+00
Energy of MO: 9 unocc 1.581569e-01 4.303702e+00
Energy of MO: 10 unocc 1.722425e-01 4.686995e+00
Energy of MO: 11 unocc 1.779969e-01 4.843581e+00
Energy of MO: 12 unocc 2.129148e-01 5.793753e+00
Energy of MO: 13 unocc 2.198452e-01 5.982341e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255205e+01 -3.415614e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207267e+01 6.006326e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.738286e-02 -1.718300e+01
Elapsed time(omp) for the SCF = 0.042481[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.041594[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.336692e-02
2-th excited: norm of the residual = 4.151132e-02
3-th excited: norm of the residual = 4.079179e-02
4-th excited: norm of the residual = 5.232182e-02
Davidson iter=1
1-th excited: norm of the residual = 2.995077e-02
2-th excited: norm of the residual = 1.947870e-02
3-th excited: norm of the residual = 2.456992e-02
4-th excited: norm of the residual = 3.712994e-02
Davidson iter=2
1-th excited: norm of the residual = 6.854110e-03
2-th excited: norm of the residual = 3.679688e-03
3-th excited: norm of the residual = 1.178740e-02
4-th excited: norm of the residual = 1.855826e-02
Davidson iter=3
1-th excited: norm of the residual = 2.648130e-03
2-th excited: norm of the residual = 3.168148e-03
3-th excited: norm of the residual = 6.143228e-03
4-th excited: norm of the residual = 6.842404e-03
Davidson iter=4
1-th excited: norm of the residual = 3.416344e-04
2-th excited: norm of the residual = 1.685339e-03
3-th excited: norm of the residual = 9.750824e-03
4-th excited: norm of the residual = 6.066049e-03
Davidson iter=5
1-th excited: norm of the residual = 1.102417e-04
2-th excited: norm of the residual = 3.867020e-04
3-th excited: norm of the residual = 1.085728e-02
4-th excited: norm of the residual = 5.128786e-03
Davidson iter=6
1-th excited: norm of the residual = 3.250142e-05
2-th excited: norm of the residual = 1.069852e-04
3-th excited: norm of the residual = 2.432830e-03
4-th excited: norm of the residual = 4.425837e-03
Davidson iter=7
1-th excited: norm of the residual = 7.402345e-06
2-th excited: norm of the residual = 2.609789e-05
3-th excited: norm of the residual = 1.420089e-03
4-th excited: norm of the residual = 1.519278e-03
Davidson iter=8
1-th excited: norm of the residual = 1.288540e-06
2-th excited: norm of the residual = 9.359753e-06
3-th excited: norm of the residual = 4.784672e-04
4-th excited: norm of the residual = 6.783835e-04
Davidson iter=9
1-th excited: norm of the residual = 2.930694e-07
2-th excited: norm of the residual = 4.008526e-06
3-th excited: norm of the residual = 2.907387e-04
4-th excited: norm of the residual = 3.967424e-04
Davidson iter=10
1-th excited: norm of the residual = 1.057558e-07
2-th excited: norm of the residual = 1.443837e-07
3-th excited: norm of the residual = 1.422941e-05
4-th excited: norm of the residual = 1.585138e-05
Davidson iter=11
1-th excited: norm of the residual = 7.132533e-08
2-th excited: norm of the residual = 6.447352e-08
3-th excited: norm of the residual = 1.870421e-06
4-th excited: norm of the residual = 1.957821e-06
Davidson iter=12
1-th excited: norm of the residual = 6.853215e-08
2-th excited: norm of the residual = 5.571288e-08
3-th excited: norm of the residual = 5.874876e-08
4-th excited: norm of the residual = 7.872401e-08
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7)
Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7)
Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10)
Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01
Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02
Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02
Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01
Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02
Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02
Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02
Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01
Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01
Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01
Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00
Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00
Elapsed time(omp) for the CIS = 0.350397[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.605663e-05 1.253275e-03
Core repulsion: 2.207267e+01 6.006326e+02
Electronic
(inc. core rep.): -1.225095e+01 -3.333681e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.198960e-07 5.983723e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07
Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03
Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04
Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01
Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01
Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01
Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01
Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02
Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03
Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03
Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02
Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02
Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02
Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02
Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.012219e-05 0.000000e+00
SCF iter 1 3.091956e-06 3.588502e-05
SCF iter 2 1.060428e-06 1.168336e-05
SCF iter 3 3.916775e-07 3.918198e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315515e+00 -3.579728e+01
Energy of MO: 1 occ -9.011272e-01 -2.452111e+01
Energy of MO: 2 occ -5.664476e-01 -1.541395e+01
Energy of MO: 3 occ -5.600549e-01 -1.523999e+01
Energy of MO: 4 occ -4.863214e-01 -1.323358e+01
Energy of MO: 5 occ -4.691908e-01 -1.276743e+01
Energy of MO: 6 occ -4.631158e-01 -1.260212e+01
Energy of MO: 7 unocc 1.376045e-01 3.744438e+00
Energy of MO: 8 unocc 1.424707e-01 3.876857e+00
Energy of MO: 9 unocc 1.581559e-01 4.303677e+00
Energy of MO: 10 unocc 1.722278e-01 4.686594e+00
Energy of MO: 11 unocc 1.779755e-01 4.842998e+00
Energy of MO: 12 unocc 2.128820e-01 5.792860e+00
Energy of MO: 13 unocc 2.198193e-01 5.981635e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255206e+01 -3.415617e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207178e+01 6.006086e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.739430e-02 -1.719018e+01
Elapsed time(omp) for the SCF = 0.027733[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.040543[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.336438e-02
2-th excited: norm of the residual = 4.150713e-02
3-th excited: norm of the residual = 4.080716e-02
4-th excited: norm of the residual = 5.230221e-02
Davidson iter=1
1-th excited: norm of the residual = 2.991654e-02
2-th excited: norm of the residual = 1.930185e-02
3-th excited: norm of the residual = 2.493921e-02
4-th excited: norm of the residual = 3.875534e-02
Davidson iter=2
1-th excited: norm of the residual = 6.811658e-03
2-th excited: norm of the residual = 3.815266e-03
3-th excited: norm of the residual = 1.088531e-02
4-th excited: norm of the residual = 2.108248e-02
Davidson iter=3
1-th excited: norm of the residual = 2.670166e-03
2-th excited: norm of the residual = 3.162707e-03
3-th excited: norm of the residual = 7.266820e-03
4-th excited: norm of the residual = 7.175702e-03
Davidson iter=4
1-th excited: norm of the residual = 3.164300e-04
2-th excited: norm of the residual = 1.546382e-03
3-th excited: norm of the residual = 9.164344e-03
4-th excited: norm of the residual = 5.001395e-03
Davidson iter=5
1-th excited: norm of the residual = 1.241887e-04
2-th excited: norm of the residual = 3.864730e-04
3-th excited: norm of the residual = 1.039318e-02
4-th excited: norm of the residual = 4.941233e-03
Davidson iter=6
1-th excited: norm of the residual = 3.117147e-05
2-th excited: norm of the residual = 1.134929e-04
3-th excited: norm of the residual = 3.626513e-03
4-th excited: norm of the residual = 4.229577e-03
Davidson iter=7
1-th excited: norm of the residual = 7.663758e-06
2-th excited: norm of the residual = 2.802211e-05
3-th excited: norm of the residual = 1.893364e-03
4-th excited: norm of the residual = 1.150611e-03
Davidson iter=8
1-th excited: norm of the residual = 1.237472e-06
2-th excited: norm of the residual = 1.352702e-05
3-th excited: norm of the residual = 4.900061e-04
4-th excited: norm of the residual = 5.673259e-04
Davidson iter=9
1-th excited: norm of the residual = 3.572444e-07
2-th excited: norm of the residual = 6.125993e-06
3-th excited: norm of the residual = 2.454235e-04
4-th excited: norm of the residual = 2.427970e-04
Davidson iter=10
1-th excited: norm of the residual = 1.034948e-07
2-th excited: norm of the residual = 5.457783e-07
3-th excited: norm of the residual = 3.635810e-05
4-th excited: norm of the residual = 4.836705e-05
Davidson iter=11
1-th excited: norm of the residual = 8.655115e-08
2-th excited: norm of the residual = 3.066982e-08
3-th excited: norm of the residual = 1.595054e-06
4-th excited: norm of the residual = 2.169614e-06
Davidson iter=12
1-th excited: norm of the residual = 5.275747e-08
2-th excited: norm of the residual = 2.613686e-08
3-th excited: norm of the residual = 1.017671e-07
4-th excited: norm of the residual = 1.715923e-07
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7)
Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7)
Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10)
Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01
Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02
Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02
Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01
Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02
Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02
Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02
Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01
Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01
Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01
Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00
Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00
Elapsed time(omp) for the CIS = 0.243290[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 8.173628e-05 2.224175e-03
Core repulsion: 2.207178e+01 6.006086e+02
Electronic
(inc. core rep.): -1.225099e+01 -3.333690e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.970267e-07 8.082573e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06
Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03
Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04
Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01
Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01
Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01
Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01
Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02
Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03
Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03
Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02
Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02
Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01
Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01
Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.282756e-05 0.000000e+00
SCF iter 1 3.901367e-06 4.535038e-05
SCF iter 2 1.333466e-06 1.474612e-05
SCF iter 3 4.911282e-07 4.938554e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315451e+00 -3.579554e+01
Energy of MO: 1 occ -9.010607e-01 -2.451931e+01
Energy of MO: 2 occ -5.664119e-01 -1.541297e+01
Energy of MO: 3 occ -5.600304e-01 -1.523932e+01
Energy of MO: 4 occ -4.863332e-01 -1.323391e+01
Energy of MO: 5 occ -4.691632e-01 -1.276668e+01
Energy of MO: 6 occ -4.630919e-01 -1.260147e+01
Energy of MO: 7 unocc 1.375745e-01 3.743622e+00
Energy of MO: 8 unocc 1.424335e-01 3.875845e+00
Energy of MO: 9 unocc 1.581548e-01 4.303645e+00
Energy of MO: 10 unocc 1.722089e-01 4.686081e+00
Energy of MO: 11 unocc 1.779480e-01 4.842250e+00
Energy of MO: 12 unocc 2.128400e-01 5.791718e+00
Energy of MO: 13 unocc 2.197862e-01 5.980734e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255207e+01 -3.415621e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207065e+01 6.005778e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.740883e-02 -1.719930e+01
Elapsed time(omp) for the SCF = 0.024567[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.044449[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.336103e-02
2-th excited: norm of the residual = 4.150177e-02
3-th excited: norm of the residual = 4.082678e-02
4-th excited: norm of the residual = 5.227710e-02
Davidson iter=1
1-th excited: norm of the residual = 2.986002e-02
2-th excited: norm of the residual = 1.896665e-02
3-th excited: norm of the residual = 2.562036e-02
4-th excited: norm of the residual = 4.300171e-02
Davidson iter=2
1-th excited: norm of the residual = 6.682803e-03
2-th excited: norm of the residual = 3.664571e-03
3-th excited: norm of the residual = 1.071039e-02
4-th excited: norm of the residual = 1.383540e-02
Davidson iter=3
1-th excited: norm of the residual = 2.614663e-03
2-th excited: norm of the residual = 3.319899e-03
3-th excited: norm of the residual = 1.056498e-02
4-th excited: norm of the residual = 9.780308e-03
Davidson iter=4
1-th excited: norm of the residual = 2.366218e-04
2-th excited: norm of the residual = 7.572751e-04
3-th excited: norm of the residual = 4.463048e-03
4-th excited: norm of the residual = 6.979732e-03
Davidson iter=5
1-th excited: norm of the residual = 9.912984e-05
2-th excited: norm of the residual = 4.364157e-04
3-th excited: norm of the residual = 6.916408e-03
4-th excited: norm of the residual = 5.563743e-03
Davidson iter=6
1-th excited: norm of the residual = 4.341047e-05
2-th excited: norm of the residual = 1.052197e-04
3-th excited: norm of the residual = 7.850834e-03
4-th excited: norm of the residual = 2.094236e-03
Davidson iter=7
1-th excited: norm of the residual = 7.340574e-06
2-th excited: norm of the residual = 1.263110e-05
3-th excited: norm of the residual = 3.841438e-03
4-th excited: norm of the residual = 2.153801e-03
Davidson iter=8
1-th excited: norm of the residual = 1.937731e-06
2-th excited: norm of the residual = 5.920234e-06
3-th excited: norm of the residual = 1.283672e-03
4-th excited: norm of the residual = 1.163765e-03
Davidson iter=9
1-th excited: norm of the residual = 1.566883e-07
2-th excited: norm of the residual = 1.323583e-06
3-th excited: norm of the residual = 4.835744e-04
4-th excited: norm of the residual = 5.515616e-04
Davidson iter=10
1-th excited: norm of the residual = 4.740408e-08
2-th excited: norm of the residual = 1.083242e-07
3-th excited: norm of the residual = 4.156786e-05
4-th excited: norm of the residual = 5.697449e-05
Davidson iter=11
1-th excited: norm of the residual = 4.824568e-08
2-th excited: norm of the residual = 1.594135e-08
3-th excited: norm of the residual = 2.624227e-06
4-th excited: norm of the residual = 3.294982e-06
Davidson iter=12
1-th excited: norm of the residual = 3.155901e-08
2-th excited: norm of the residual = 1.457443e-08
3-th excited: norm of the residual = 2.778983e-07
4-th excited: norm of the residual = 3.546337e-07
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7)
Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7)
Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10)
Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02
Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02
Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02
Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01
Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02
Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02
Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02
Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01
Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01
Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01
Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00
Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00
Elapsed time(omp) for the CIS = 0.237090[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.274281e-04 3.467522e-03
Core repulsion: 2.207065e+01 6.005778e+02
Electronic
(inc. core rep.): -1.225103e+01 -3.333703e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.892472e-07 7.870879e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06
Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03
Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04
Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01
Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01
Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01
Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01
Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02
Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03
Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03
Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02
Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02
Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01
Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01
Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.261504[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 5.68[s]. <<<<<
>>>>> Elapsed time: 6[s]. <<<<<
>>>>> Elapsed time(OMP): 5.87215[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1_directCIS_singlet_force.in 0000644 0001750 0001750 00000001376 12423226372 021516 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_am1_directCIS_singlet.dat 0000644 0001750 0001750 00000074776 12423226372 020520 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.608138e-01 0.000000e+00
SCF iter 2 7.616859e-02 4.486968e-01
SCF iter 3 3.465455e-02 3.048606e-01
SCF iter 4 1.582326e-02 1.511189e-01
SCF iter 5 7.251979e-03 6.936625e-02
SCF iter 6 3.397233e-05 3.152567e-02 on
SCF iter 7 8.153662e-06 1.834498e-04 on
SCF iter 8 3.220457e-06 4.045270e-05 on
SCF iter 9 5.871948e-07 1.421681e-05 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235274e+00 -3.361378e+01
Energy of MO: 1 occ -8.656521e-01 -2.355578e+01
Energy of MO: 2 occ -5.571086e-01 -1.515982e+01
Energy of MO: 3 occ -5.516951e-01 -1.501251e+01
Energy of MO: 4 occ -4.786097e-01 -1.302374e+01
Energy of MO: 5 occ -4.379987e-01 -1.191865e+01
Energy of MO: 6 occ -4.317765e-01 -1.174933e+01
Energy of MO: 7 unocc 1.524682e-01 4.148904e+00
Energy of MO: 8 unocc 1.566514e-01 4.262737e+00
Energy of MO: 9 unocc 1.686441e-01 4.589075e+00
Energy of MO: 10 unocc 1.840915e-01 5.009425e+00
Energy of MO: 11 unocc 1.861133e-01 5.064440e+00
Energy of MO: 12 unocc 1.890158e-01 5.143422e+00
Energy of MO: 13 unocc 1.950754e-01 5.308314e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390661e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193282e+01 5.968271e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
Elapsed time(omp) for the SCF = 0.028534[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.037763[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11)
Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13)
Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8)
Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9)
Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9)
Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11)
Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13)
Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8)
Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10)
Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7)
Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12)
Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13)
Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7)
Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8)
Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10)
Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12)
Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9)
Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13)
Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9)
Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9)
Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7)
Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8)
Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7)
Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8)
Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10)
Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12)
Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10)
Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11)
Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12)
Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11)
Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13)
Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13)
Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7)
Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8)
Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9)
Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10)
Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12)
Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12)
Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13)
Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9)
Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7)
Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8)
Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10)
Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12)
Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11)
Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01
Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01
Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01
Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01
Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01
Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01
Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02
Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01
Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01
Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02
Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01
Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02
Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02
Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01
Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02
Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01
Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01
Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01
Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01
Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01
Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02
Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01
Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01
Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01
Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01
Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01
Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02
Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01
Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02
Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01
Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01
Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01
Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01
Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01
Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02
Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01
Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01
Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01
Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01
Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01
Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02
Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01
Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01
Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01
Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01
Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01
Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01
Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02
Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01
Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01
Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01
Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02
Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01
Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02
Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01
Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01
Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01
Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01
Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02
Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02
Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01
Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02
Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01
Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01
Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01
Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01
Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01
Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01
Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01
Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01
Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01
Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01
Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01
Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02
Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01
Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01
Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01
Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01
Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01
Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01
Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01
Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01
Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01
Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01
Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01
Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01
Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01
Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01
Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01
Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01
Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01
Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01
Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01
Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01
Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01
Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00
Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00
Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00
Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01
Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01
Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00
Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00
Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00
Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00
Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00
Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01
Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01
Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02
Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02
Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01
Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01
Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01
Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02
Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01
Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02
Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02
Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02
Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02
Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02
Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02
Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00
Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01
Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00
Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01
Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01
Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01
Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00
Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00
Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02
Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02
Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02
Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01
Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01
Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02
Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00
Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00
Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01
Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01
Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02
Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01
Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00
Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02
Elapsed time(omp) for the CIS = 0.047217[s].
********** DONE: AM1-CIS **********
Summary for memory usage:
Max Heap: 0.299200[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.08[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0780308[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_directCIS_singlet.in 0000644 0001750 0001750 00000001422 12423226372 020351 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
mulliken 3
mulliken 100
mulliken 20
unpaired_electron_population yes
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/ch4_indo.dat 0000644 0001750 0001750 00000011167 12423226372 015252 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223387e+00 1.549823e+00 0.000000e+00 6.473887e-01 8.201308e-01 0.000000e+00
Atom coordinates: 1 H 1.897367e+00 -3.565521e-01 1.889726e-01 1.004043e+00 -1.886792e-01 1.000000e-01
Atom coordinates: 2 H 1.897401e+00 2.502997e+00 1.650962e+00 1.004062e+00 1.324529e+00 8.736515e-01
Atom coordinates: 3 H 1.897401e+00 2.502997e+00 -1.650962e+00 1.004062e+00 1.324529e+00 -8.736515e-01
Atom coordinates: 4 H -7.986196e-01 1.549847e+00 0.000000e+00 -4.226113e-01 8.201439e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223387e+00 1.549823e+00 1.187306e-02 6.473887e-01 8.201307e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223387e+00 1.549823e+00 1.186984e-02 6.473887e-01 8.201307e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | indo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.64738871 | 0.82013076 | 0.00000000 | h | 1.00404313 | -0.18867924 | 0.10000000 | h | 1.00406155 |
1.32452895 | 0.87365150 | h | 1.00406155 | 1.32452895 | -0.87365150 | h | -0.42261129 | 0.82014394 | 0.00000000i |
geometry_end |
********** DONE: Parse input ***********
********** START: INDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 9.764157e-03 0.000000e+00
SCF iter 2 2.644631e-03 3.124740e-02
SCF iter 3 7.254343e-04 8.303475e-03
SCF iter 4 2.011934e-04 2.237505e-03
SCF iter 5 5.646887e-05 6.096964e-04
SCF iter 6 2.028075e-08 1.677718e-04 on
INDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.308738e+00 -3.561287e+01
Energy of MO: 1 occ -7.365978e-01 -2.004401e+01
Energy of MO: 2 occ -7.238041e-01 -1.969587e+01
Energy of MO: 3 occ -7.093676e-01 -1.930303e+01
Energy of MO: 4 unocc 3.000832e-01 8.165744e+00
Energy of MO: 5 unocc 3.365289e-01 9.157490e+00
Energy of MO: 6 unocc 3.454605e-01 9.400534e+00
Energy of MO: 7 unocc 3.533563e-01 9.615391e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -9.850199e+00 -2.680397e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 9.720725e+00 2.645165e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03
Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03
Elapsed time(omp) for the SCF = 0.021558[s].
********** DONE: INDO-SCF **********
Summary for memory usage:
Max Heap: 0.013136[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.02[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.024996[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_vdw_force.in 0000644 0001750 0001750 00000001332 12423226372 016771 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
vdW yes
vdW_s6 0.88
vdW_d 20
SCF_END
MD
total_steps 5
electronic_state 0
dt 0.05
MD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_am1.in 0000644 0001750 0001750 00000001167 12423226372 014720 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_zindos_force.dat 0000644 0001750 0001750 00000104706 12423226372 017073 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:1 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
MD conditions:
Electronic eigenstate: 0
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 0 | dt | 0.05 | md_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 2.741780e-01 0.000000e+00
SCF iter 2 4.569075e-02 1.064054e+00
SCF iter 3 7.467930e-03 1.927365e-01
SCF iter 4 1.274162e-03 3.256320e-02
SCF iter 5 2.123605e-04 5.368905e-03
SCF iter 6 5.296219e-06 1.000246e-03 on
SCF iter 7 8.566534e-07 2.705103e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.391346e+00 -3.786076e+01
Energy of MO: 1 occ -9.531654e-01 -2.593716e+01
Energy of MO: 2 occ -6.906617e-01 -1.879401e+01
Energy of MO: 3 occ -6.837851e-01 -1.860689e+01
Energy of MO: 4 occ -5.644350e-01 -1.535918e+01
Energy of MO: 5 occ -4.972510e-01 -1.353100e+01
Energy of MO: 6 occ -4.889483e-01 -1.330507e+01
Energy of MO: 7 unocc 1.401040e-01 3.812454e+00
Energy of MO: 8 unocc 1.649796e-01 4.489360e+00
Energy of MO: 9 unocc 2.515771e-01 6.845815e+00
Energy of MO: 10 unocc 2.568032e-01 6.988027e+00
Energy of MO: 11 unocc 2.621120e-01 7.132488e+00
Energy of MO: 12 unocc 2.639601e-01 7.182778e+00
Energy of MO: 13 unocc 3.422138e-01 9.312185e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.340728e+00 -1.453298e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.671333e+01 7.269124e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
Elapsed time(omp) for the SCF = 0.027612[s].
********** DONE: ZINDO/S-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.671333e+01 7.269124e+02
Electronic
(inc. core rep.): -5.340728e+00 -1.453298e+02
Total: -5.340728e+00 -1.453298e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.864850e-05 0.000000e+00
SCF iter 1 5.864080e-06 1.511793e-04
SCF iter 2 1.316492e-06 3.371524e-05
SCF iter 3 2.890375e-07 6.756344e-06
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.391014e+00 -3.785171e+01
Energy of MO: 1 occ -9.529805e-01 -2.593213e+01
Energy of MO: 2 occ -6.905764e-01 -1.879169e+01
Energy of MO: 3 occ -6.837020e-01 -1.860463e+01
Energy of MO: 4 occ -5.644402e-01 -1.535932e+01
Energy of MO: 5 occ -4.972344e-01 -1.353054e+01
Energy of MO: 6 occ -4.889330e-01 -1.330465e+01
Energy of MO: 7 unocc 1.399915e-01 3.809393e+00
Energy of MO: 8 unocc 1.648571e-01 4.486026e+00
Energy of MO: 9 unocc 2.514618e-01 6.842678e+00
Energy of MO: 10 unocc 2.566807e-01 6.984693e+00
Energy of MO: 11 unocc 2.619780e-01 7.128841e+00
Energy of MO: 12 unocc 2.638420e-01 7.179565e+00
Energy of MO: 13 unocc 3.421459e-01 9.310338e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.343628e+00 -1.454087e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.670720e+01 7.267458e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02
Elapsed time(omp) for the SCF = 0.007456[s].
********** DONE: ZINDO/S-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.898606e-03 7.887572e-02
Core repulsion: 2.670720e+01 7.267458e+02
Electronic
(inc. core rep.): -5.343628e+00 -1.454087e+02
Total: -5.340730e+00 -1.453298e+02
Error: 1.495468e-06 4.069408e-05
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06
Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03
Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03
Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01
Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01
Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01
Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01
Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02
Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03
Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05
Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01
Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01
Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01
Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01
Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 8.558771e-05 0.000000e+00
SCF iter 1 1.751561e-05 4.520248e-04
SCF iter 2 3.934485e-06 1.005442e-04
SCF iter 3 8.639003e-07 2.023574e-05
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.390017e+00 -3.782458e+01
Energy of MO: 1 occ -9.524260e-01 -2.591704e+01
Energy of MO: 2 occ -6.903200e-01 -1.878471e+01
Energy of MO: 3 occ -6.834520e-01 -1.859783e+01
Energy of MO: 4 occ -5.644549e-01 -1.535972e+01
Energy of MO: 5 occ -4.971838e-01 -1.352917e+01
Energy of MO: 6 occ -4.888865e-01 -1.330339e+01
Energy of MO: 7 unocc 1.396548e-01 3.800232e+00
Energy of MO: 8 unocc 1.644902e-01 4.476043e+00
Energy of MO: 9 unocc 2.511164e-01 6.833281e+00
Energy of MO: 10 unocc 2.563133e-01 6.974695e+00
Energy of MO: 11 unocc 2.615759e-01 7.117898e+00
Energy of MO: 12 unocc 2.634891e-01 7.169960e+00
Energy of MO: 13 unocc 3.419430e-01 9.304817e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.352305e+00 -1.456448e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.668887e+01 7.262468e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02
Elapsed time(omp) for the SCF = 0.007303[s].
********** DONE: ZINDO/S-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.157056e-02 3.148536e-01
Core repulsion: 2.668887e+01 7.262468e+02
Electronic
(inc. core rep.): -5.352305e+00 -1.456448e+02
Total: -5.340734e+00 -1.453299e+02
Error: 5.952526e-06 1.619778e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06
Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03
Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03
Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01
Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01
Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01
Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01
Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02
Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03
Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05
Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00
Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00
Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00
Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00
Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.424311e-04 0.000000e+00
SCF iter 1 2.917977e-05 7.527970e-04
SCF iter 2 6.560222e-06 1.675731e-04
SCF iter 3 1.441368e-06 3.375224e-05
SCF iter 4 3.282571e-07 7.642442e-06
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.388361e+00 -3.777954e+01
Energy of MO: 1 occ -9.515045e-01 -2.589196e+01
Energy of MO: 2 occ -6.898921e-01 -1.877307e+01
Energy of MO: 3 occ -6.830351e-01 -1.858648e+01
Energy of MO: 4 occ -5.644784e-01 -1.536036e+01
Energy of MO: 5 occ -4.970986e-01 -1.352685e+01
Energy of MO: 6 occ -4.888082e-01 -1.330125e+01
Energy of MO: 7 unocc 1.390935e-01 3.784957e+00
Energy of MO: 8 unocc 1.638792e-01 4.459416e+00
Energy of MO: 9 unocc 2.505408e-01 6.817617e+00
Energy of MO: 10 unocc 2.557026e-01 6.958079e+00
Energy of MO: 11 unocc 2.609057e-01 7.099662e+00
Energy of MO: 12 unocc 2.629027e-01 7.154003e+00
Energy of MO: 13 unocc 3.416053e-01 9.295628e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.366686e+00 -1.460361e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.665841e+01 7.254182e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02
Elapsed time(omp) for the SCF = 0.007595[s].
********** DONE: ZINDO/S-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.594474e-02 7.059980e-01
Core repulsion: 2.665841e+01 7.254182e+02
Electronic
(inc. core rep.): -5.366686e+00 -1.460361e+02
Total: -5.340741e+00 -1.453301e+02
Error: 1.328070e-05 3.613892e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06
Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03
Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03
Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01
Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01
Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01
Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01
Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01
Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03
Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05
Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00
Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00
Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00
Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00
Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.986097e-04 0.000000e+00
SCF iter 1 4.074167e-05 1.050859e-03
SCF iter 2 9.169797e-06 2.341456e-04
SCF iter 3 2.016449e-06 4.720929e-05
SCF iter 4 4.597592e-07 1.070675e-05
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.386055e+00 -3.771679e+01
Energy of MO: 1 occ -9.502190e-01 -2.585698e+01
Energy of MO: 2 occ -6.892916e-01 -1.875673e+01
Energy of MO: 3 occ -6.824502e-01 -1.857056e+01
Energy of MO: 4 occ -5.645091e-01 -1.536120e+01
Energy of MO: 5 occ -4.969771e-01 -1.352354e+01
Energy of MO: 6 occ -4.886968e-01 -1.329822e+01
Energy of MO: 7 unocc 1.383087e-01 3.763600e+00
Energy of MO: 8 unocc 1.630255e-01 4.436185e+00
Energy of MO: 9 unocc 2.497349e-01 6.795688e+00
Energy of MO: 10 unocc 2.548516e-01 6.934920e+00
Energy of MO: 11 unocc 2.599680e-01 7.074147e+00
Energy of MO: 12 unocc 2.620853e-01 7.131762e+00
Energy of MO: 13 unocc 3.411339e-01 9.282801e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.386656e+00 -1.465795e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.661601e+01 7.242642e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02
Elapsed time(omp) for the SCF = 0.009167[s].
********** DONE: ZINDO/S-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.590410e-02 1.249124e+00
Core repulsion: 2.661601e+01 7.242642e+02
Electronic
(inc. core rep.): -5.386656e+00 -1.465795e+02
Total: -5.340752e+00 -1.453304e+02
Error: 2.333351e-05 6.349421e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05
Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03
Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03
Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01
Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01
Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01
Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01
Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01
Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03
Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05
Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00
Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00
Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00
Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00
Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.543308e-04 0.000000e+00
SCF iter 1 5.226950e-05 1.347653e-03
SCF iter 2 1.178174e-05 3.006430e-04
SCF iter 3 2.593865e-06 6.070360e-05
SCF iter 4 5.923072e-07 1.379561e-05
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.383110e+00 -3.763664e+01
Energy of MO: 1 occ -9.485747e-01 -2.581224e+01
Energy of MO: 2 occ -6.885172e-01 -1.873566e+01
Energy of MO: 3 occ -6.816965e-01 -1.855006e+01
Energy of MO: 4 occ -5.645448e-01 -1.536217e+01
Energy of MO: 5 occ -4.968174e-01 -1.351920e+01
Energy of MO: 6 occ -4.885505e-01 -1.329424e+01
Energy of MO: 7 unocc 1.373007e-01 3.736173e+00
Energy of MO: 8 unocc 1.619305e-01 4.406387e+00
Energy of MO: 9 unocc 2.486987e-01 6.767491e+00
Energy of MO: 10 unocc 2.537639e-01 6.905322e+00
Energy of MO: 11 unocc 2.587639e-01 7.041379e+00
Energy of MO: 12 unocc 2.610402e-01 7.103324e+00
Energy of MO: 13 unocc 3.405299e-01 9.266366e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.412052e+00 -1.472706e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.656187e+01 7.227909e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02
Elapsed time(omp) for the SCF = 0.007049[s].
********** DONE: ZINDO/S-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 7.128787e-02 1.939857e+00
Core repulsion: 2.656187e+01 7.227909e+02
Electronic
(inc. core rep.): -5.412052e+00 -1.472706e+02
Total: -5.340764e+00 -1.453308e+02
Error: 3.591498e-05 9.773042e-04
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05
Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03
Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03
Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01
Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01
Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01
Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01
Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01
Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03
Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04
Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00
Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00
Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00
Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00
Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.078800[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.18[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.118245[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6-nh3-cluster_pm3d_freq.dat 0000644 0001750 0001750 00000132347 12423226372 020436 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:56:17 <<<<<
********** START: Parse input **********
Total number of atoms: 12
Total number of valence AOs: 21
Total number of valence electrons: 22
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.340568e-02 -6.480145e-02 -1.313509e-01 3.355284e-02 -3.429145e-02 -6.950791e-02
Atom coordinates: 1 C 2.874292e+00 6.259752e-02 1.283962e-01 1.521010e+00 3.312518e-02 6.794435e-02
Atom coordinates: 2 H -7.911590e-01 1.808762e+00 -9.272782e-02 -4.186633e-01 9.571554e-01 -4.906945e-02
Atom coordinates: 3 H -4.801399e-01 -9.585623e-01 -1.905475e+00 -2.540791e-01 -5.072493e-01 -1.008334e+00
Atom coordinates: 4 H -7.760569e-01 -1.161603e+00 1.396424e+00 -4.106716e-01 -6.146940e-01 7.389559e-01
Atom coordinates: 5 H 3.716698e+00 1.155269e+00 -1.398104e+00 1.966792e+00 6.113421e-01 -7.398448e-01
Atom coordinates: 6 H 3.421003e+00 9.523929e-01 1.901289e+00 1.810317e+00 5.039846e-01 1.006119e+00
Atom coordinates: 7 H 3.735775e+00 -1.856254e+00 8.761498e-02 1.976887e+00 -9.822872e-01 4.636385e-02
Atom coordinates: 8 N 5.009405e+00 -5.023210e+00 7.031760e-03 2.650863e+00 -2.658168e+00 3.721047e-03
Atom coordinates: 9 H 3.618501e+00 -6.219765e+00 -1.909559e-01 1.914828e+00 -3.291358e+00 -1.010495e-01
Atom coordinates: 10 H 6.173488e+00 -5.224598e+00 -1.410316e+00 3.266869e+00 -2.764738e+00 -7.463073e-01
Atom coordinates: 11 H 5.906517e+00 -5.407871e+00 1.572836e+00 3.125594e+00 -2.861722e+00 8.323088e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 2.763688e+00 -1.856317e+00 4.941888e-04 1.462481e+00 -9.823205e-01 2.615135e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 2.763682e+00 -1.856303e+00 4.945028e-04 1.462477e+00 -9.823131e-01 2.616796e-04
SCF conditions:
Max iterations: 500
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 9.000000e-01
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: yes
vdW corr. scaling factor (s6): 1.400000
vdW corr. damping factor (d): 23.000000
Memory conditions:
Heap limit: 2.560000e+02[MB]
Frequencies (Normal modes) analysis conditions:
Electronic eigenstate: 0
Input terms:
theory | pm3-d | theory_end | scf | max_iter | 500 | rms_density | 1e-6 | damping_thresh | 1.0 |
damping_weight | 0.9 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | frequencies |
electronic_state | 0 | frequencies_end | geometry | c | 3.355284e-02 | -3.429145e-02 | -6.950791e-02 | c | 1.521010e+00 |
3.312518e-02 | 6.794435e-02 | h | -4.186633e-01 | 9.571554e-01 | -4.906945e-02 | h | -2.540791e-01 | -5.072493e-01 | -1.008334e+00 |
h | -4.106716e-01 | -6.146940e-01 | 7.389559e-01 | h | 1.966792e+00 | 6.113421e-01 | -7.398448e-01 | h | 1.810317e+00 |
5.039846e-01 | 1.006119e+00 | h | 1.976887e+00 | -9.822872e-01 | 4.636385e-02 | n | 2.650863e+00 | -2.658168e+00 | 3.721047e-03 |
h | 1.914828e+00 | -3.291358e+00 | -1.010495e-01 | h | 3.266869e+00 | -2.764738e+00 | -7.463073e-01 | h | 3.125594e+00 |
-2.861722e+00 | 8.323088e-01 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3-D-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.158690e-01 0.000000e+00
SCF iter 1 1.135828e-01 0.000000e+00
SCF iter 2 6.122754e-02 3.962828e-01
SCF iter 3 3.254753e-02 2.900819e-01
SCF iter 4 1.745662e-02 1.714920e-01
SCF iter 5 9.471863e-03 9.485393e-02
SCF iter 6 3.242520e-04 5.137151e-02 on
SCF iter 7 1.000025e-04 1.911749e-03 on
SCF iter 8 3.243985e-05 6.163216e-04 on
SCF iter 9 1.258123e-05 1.984988e-04 on
SCF iter 10 2.939153e-06 5.287574e-05 on
SCF iter 11 6.002248e-07 2.242854e-05 on
PM3-D-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.256835e+00 -3.420049e+01
Energy of MO: 1 occ -1.082932e+00 -2.946832e+01
Energy of MO: 2 occ -8.223838e-01 -2.237838e+01
Energy of MO: 3 occ -5.704672e-01 -1.552333e+01
Energy of MO: 4 occ -5.702899e-01 -1.551850e+01
Energy of MO: 5 occ -5.432034e-01 -1.478143e+01
Energy of MO: 6 occ -5.417638e-01 -1.474226e+01
Energy of MO: 7 occ -4.895530e-01 -1.332152e+01
Energy of MO: 8 occ -4.323065e-01 -1.176375e+01
Energy of MO: 9 occ -4.225048e-01 -1.149703e+01
Energy of MO: 10 occ -3.460219e-01 -9.415810e+00
Energy of MO: 11 unocc 1.151541e-01 3.133529e+00
Energy of MO: 12 unocc 1.649741e-01 4.489209e+00
Energy of MO: 13 unocc 1.670317e-01 4.545199e+00
Energy of MO: 14 unocc 1.706789e-01 4.644445e+00
Energy of MO: 15 unocc 1.828741e-01 4.976298e+00
Energy of MO: 16 unocc 1.927910e-01 5.246153e+00
Energy of MO: 17 unocc 1.928969e-01 5.249033e+00
Energy of MO: 18 unocc 1.996445e-01 5.432646e+00
Energy of MO: 19 unocc 2.009216e-01 5.467398e+00
Energy of MO: 20 unocc 2.093470e-01 5.696668e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.991274e+01 -5.418577e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 4.509521e+01 1.227113e+03
| [a.u.] | [eV] |
Empirical van der Waals correction: -5.192488e-03 -1.412959e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01
Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02
Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03
Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03
Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03
| normal frequencies | normalized normal mode ...
| i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ...
Normal mode(mw): 0 3.952540e-06i 8.674821e-01i -6.355738e-02 -6.389796e-02 4.330018e-01 1.713594e-02 3.145863e-02 -4.870027e-01 -2.146564e-02 -1.888255e-02 7.598039e-02 -1.779605e-01 -1.414410e-01 2.362272e-01 1.255624e-01 8.275092e-02 2.772149e-01 -1.388754e-01 -9.205276e-02 -2.928458e-01 1.644157e-01 1.319767e-01 -2.518895e-01 7.982024e-03 9.364036e-03 -8.916162e-02 4.386936e-02 3.117025e-02 3.766847e-02 -2.313169e-03 -1.016265e-02 2.209578e-01 -1.187712e-01 -8.468967e-02 -8.388749e-02 1.581360e-01 1.189205e-01 -4.659750e-02
Normal mode(mw): 1 2.016451e-06i 4.425597e-01i 1.621054e-01 2.716130e-01 3.707129e-01 1.925011e-01 -2.352716e-02 1.865399e-01 9.963729e-02 1.012097e-01 1.796668e-01 -1.383334e-02 1.457517e-01 9.220081e-02 4.759209e-02 5.712290e-02 9.225582e-02 5.502655e-02 1.461370e-02 6.896488e-02 1.164057e-01 -7.394882e-02 6.902014e-02 1.771994e-03 -2.948296e-02 -1.973439e-02 -3.266046e-01 -2.326656e-01 -5.163051e-01 -1.247265e-01 -1.803198e-02 -1.458038e-01 -1.215952e-01 -5.295220e-02 -1.677424e-01 -6.686546e-02 -1.333422e-01 -1.677834e-01
Normal mode(mw): 2 1.423995e-06i 3.125308e-01i 2.136574e-01 3.035223e-01 -2.516529e-01 2.242354e-01 1.606524e-03 -2.180432e-01 1.257260e-01 1.184012e-01 -1.393415e-01 4.015025e-02 4.758253e-02 -4.591298e-02 1.680649e-02 1.673293e-01 -4.064158e-02 1.098753e-01 -7.900558e-02 -9.524501e-02 8.655061e-02 4.063984e-02 -8.997858e-02 -4.320209e-04 -3.033194e-02 4.831384e-03 -4.036705e-01 -2.853586e-01 4.335815e-01 -1.481683e-01 -3.556396e-02 1.489823e-01 -1.080185e-01 -1.633375e-01 1.288289e-01 -1.292950e-01 -5.525774e-02 1.335649e-01
Normal mode(mw): 3 2.539701e-10i 5.573999e-05i -1.095545e-09 -4.425452e-10 5.050002e-01 -1.192390e-09 -4.747994e-10 5.050002e-01 -3.125166e-10 -1.234154e-10 1.462669e-01 -1.258342e-10 -1.545535e-10 1.462669e-01 -4.912216e-10 -9.914439e-11 1.462669e-01 -1.716124e-10 -1.665505e-10 1.462669e-01 -5.367179e-10 -1.111758e-10 1.462669e-01 -3.501382e-10 -1.423519e-10 1.462669e-01 -1.329553e-09 -5.586893e-10 5.453471e-01 -3.403968e-10 -1.462351e-10 1.462669e-01 -1.998385e-10 -1.782192e-10 1.462669e-01 -5.327375e-10 -1.291429e-10 1.462669e-01
Normal mode(mw): 4 2.043601e-10i 4.485185e-05i -1.364275e-01 4.862229e-01 1.735427e-10 -1.364275e-01 4.862229e-01 2.970834e-10 -3.951452e-02 1.408283e-01 8.197361e-11 -3.951452e-02 1.408283e-01 2.398917e-11 -3.951452e-02 1.408283e-01 1.599888e-11 -3.951452e-02 1.408283e-01 1.202880e-10 -3.951452e-02 1.408283e-01 1.122991e-10 -3.951452e-02 1.408283e-01 5.334218e-11 -1.473274e-01 5.250697e-01 -9.185812e-12 -3.951452e-02 1.408283e-01 -4.683085e-11 -3.951452e-02 1.408283e-01 7.465414e-12 -3.951452e-02 1.408283e-01 0.000000e+00
Normal mode(mw): 5 2.273724e-11 4.990246e-06 4.862229e-01 1.364275e-01 1.876162e-09 4.862229e-01 1.364275e-01 1.979040e-09 1.408283e-01 3.951452e-02 7.407103e-10 1.408283e-01 3.951452e-02 4.438538e-10 1.408283e-01 3.951452e-02 4.202534e-10 1.408283e-01 3.951452e-02 6.959377e-10 1.408283e-01 3.951452e-02 6.723552e-10 1.408283e-01 3.951452e-02 3.710308e-10 5.250697e-01 1.473274e-01 1.358731e-10 1.408283e-01 3.951452e-02 -1.005703e-10 1.408283e-01 3.951452e-02 2.129029e-11 1.408283e-01 3.951452e-02 0.000000e+00
Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01
Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02
Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01
Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01
Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02
Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01
Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05
Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03
Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03
Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03
Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04
Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03
Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04
Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03
Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04
Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03
Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03
Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01
Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03
Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01
Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02
Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03
Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04
Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04
Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04
Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03
Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05
Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01
Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01
Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01
'i' following the frequency means the imaginary frequency.
| normal frequencies | normalized normal mode ...
| i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ...
Normal mode(nmw): 0 3.952540e-06i 8.674821e-01i -2.379831e-02 -2.392584e-02 1.621324e-01 6.416352e-03 1.177931e-02 -1.823524e-01 -2.775041e-02 -2.441104e-02 9.822613e-02 -2.300642e-01 -1.828525e-01 3.053904e-01 1.623248e-01 1.069790e-01 3.583787e-01 -1.795358e-01 -1.190042e-01 -3.785860e-01 2.125537e-01 1.706172e-01 -3.256384e-01 1.031902e-02 1.210566e-02 -1.152666e-01 1.521108e-02 1.080784e-02 1.306100e-02 -2.990425e-03 -1.313809e-02 2.856504e-01 -1.535454e-01 -1.094853e-01 -1.084483e-01 2.044355e-01 1.537383e-01 -6.024044e-02
Normal mode(nmw): 1 2.016451e-06i 4.425597e-01i 8.306758e-02 1.391825e-01 1.899642e-01 9.864322e-02 -1.205601e-02 9.558854e-02 1.762793e-01 1.790613e-01 3.178683e-01 -2.447409e-02 2.578654e-01 1.631226e-01 8.420042e-02 1.010624e-01 1.632200e-01 9.735354e-02 2.585471e-02 1.220134e-01 2.059462e-01 -1.308310e-01 1.221111e-01 3.135030e-03 -5.216155e-02 -3.491429e-02 -1.549797e-01 -1.104040e-01 -2.449960e-01 -2.206675e-01 -3.190237e-02 -2.579576e-01 -2.151274e-01 -9.368358e-02 -2.967716e-01 -1.182991e-01 -2.359104e-01 -2.968442e-01
Normal mode(nmw): 2 1.423995e-06i 3.125308e-01i 1.085709e-01 1.542361e-01 -1.278784e-01 1.139461e-01 8.163618e-04 -1.107995e-01 2.205798e-01 2.077288e-01 -2.444675e-01 7.044156e-02 8.348111e-02 -8.055198e-02 2.948613e-02 2.935707e-01 -7.130357e-02 1.927705e-01 -1.386112e-01 -1.671025e-01 1.518486e-01 7.130052e-02 -1.578628e-01 -7.579585e-04 -5.321584e-02 8.476415e-03 -1.899507e-01 -1.342780e-01 2.040256e-01 -2.599537e-01 -6.239514e-02 2.613818e-01 -1.895129e-01 -2.865674e-01 2.260236e-01 -2.268415e-01 -9.694687e-02 2.343327e-01
Normal mode(nmw): 3 2.539701e-10i 5.573999e-05i -6.262503e-10 -2.529738e-10 2.886751e-01 -6.816104e-10 -2.714113e-10 2.886751e-01 -6.167885e-10 -2.435750e-10 2.886751e-01 -2.483488e-10 -3.050296e-10 2.886751e-01 -9.694840e-10 -1.956732e-10 2.886751e-01 -3.386974e-10 -3.287071e-10 2.886751e-01 -1.059276e-09 -2.194186e-10 2.886751e-01 -6.910393e-10 -2.809484e-10 2.886751e-01 -7.037880e-10 -2.957377e-10 2.886751e-01 -6.718134e-10 -2.886122e-10 2.886751e-01 -3.944050e-10 -3.517368e-10 2.886751e-01 -1.051421e-09 -2.548789e-10 2.886751e-01
Normal mode(nmw): 4 2.043601e-10i 4.485185e-05i -7.798659e-02 2.779414e-01 9.920286e-11 -7.798659e-02 2.779414e-01 1.698229e-10 -7.798659e-02 2.779414e-01 1.617846e-10 -7.798659e-02 2.779414e-01 4.734548e-11 -7.798659e-02 2.779414e-01 3.157568e-11 -7.798659e-02 2.779414e-01 2.374027e-10 -7.798659e-02 2.779414e-01 2.216355e-10 -7.798659e-02 2.779414e-01 1.052771e-10 -7.798659e-02 2.779414e-01 -4.862436e-12 -7.798659e-02 2.779414e-01 -9.242623e-11 -7.798659e-02 2.779414e-01 1.473388e-11 -7.798659e-02 2.779414e-01 0.000000e+00
Normal mode(nmw): 5 2.273724e-11 4.990246e-06 2.779414e-01 7.798659e-02 1.072478e-09 2.779414e-01 7.798659e-02 1.131286e-09 2.779414e-01 7.798659e-02 1.461880e-09 2.779414e-01 7.798659e-02 8.759980e-10 2.779414e-01 7.798659e-02 8.294199e-10 2.779414e-01 7.798659e-02 1.373516e-09 2.779414e-01 7.798659e-02 1.326973e-09 2.779414e-01 7.798659e-02 7.322733e-10 2.779414e-01 7.798659e-02 7.192335e-11 2.779414e-01 7.798659e-02 -1.984874e-10 2.779414e-01 7.798659e-02 4.201890e-11 2.779414e-01 7.798659e-02 0.000000e+00
Normal mode(nmw): 6 5.671348e-05 1.244717e+01 -4.215927e-03 -2.969983e-03 4.623732e-02 4.371718e-03 3.065298e-03 -4.965472e-02 -1.756954e-03 -1.261505e-03 1.776673e-02 -6.271950e-02 -5.615638e-02 9.093818e-02 4.495870e-02 4.367950e-02 1.067273e-01 -4.547132e-02 -3.886423e-02 -1.071922e-01 6.306209e-02 5.120045e-02 -9.192734e-02 2.348983e-03 1.655251e-03 -2.603668e-02 -6.688150e-05 -3.469897e-05 2.195413e-03 4.918682e-02 3.371812e-02 -5.478116e-01 4.284781e-01 1.407989e-01 3.341970e-01 -4.790143e-01 -1.754239e-01 2.335563e-01
Normal mode(nmw): 7 3.319039e-04 7.284447e+01 -9.474426e-02 2.036918e-01 4.032970e-03 -7.778508e-02 -1.368819e-01 -1.538484e-02 1.355705e-01 3.085762e-01 3.113423e-02 -2.180376e-01 2.912154e-01 -1.992586e-03 -2.181044e-01 2.911517e-01 -1.301317e-03 3.733171e-02 -2.159399e-01 -9.321069e-03 3.743497e-02 -2.158882e-01 -1.051045e-02 -2.731889e-01 -2.251014e-01 -3.833269e-02 1.331887e-01 -6.756038e-02 7.779573e-03 3.388683e-01 -3.065337e-01 1.144813e-02 1.826867e-01 1.076169e-01 2.321509e-02 1.825683e-01 1.076764e-01 2.283367e-02
Normal mode(nmw): 8 5.324337e-04 1.168557e+02 -1.595123e-03 -1.098198e-03 1.781724e-02 5.585785e-03 3.833006e-03 -6.231046e-02 -4.676138e-02 -3.208795e-02 5.217594e-01 -5.278743e-02 4.291802e-01 -1.830332e-01 8.905469e-02 -4.043071e-01 -2.215740e-01 -5.538680e-02 1.905567e-01 3.870680e-02 4.972682e-02 -1.944358e-01 2.445455e-02 2.592848e-02 1.778972e-02 -2.892758e-01 -2.066315e-03 -1.414979e-03 2.302569e-02 -8.416433e-03 -5.734481e-03 9.374162e-02 6.973589e-02 -1.871814e-01 1.088276e-01 -8.993976e-02 1.732900e-01 1.166841e-01
Normal mode(nmw): 9 1.118153e-03 2.454061e+02 -3.324388e-04 -2.316608e-04 3.733062e-03 -8.259428e-04 -5.668795e-04 9.236228e-03 2.499040e-02 1.714389e-02 -2.788516e-01 5.109265e-03 -2.526327e-01 1.291487e-01 -3.065131e-02 2.350958e-01 1.559352e-01 -2.673874e-02 2.889275e-01 2.028170e-01 -6.464876e-03 -3.117083e-01 1.677019e-01 2.981266e-02 2.045476e-02 -3.326477e-01 3.848742e-03 2.644288e-03 -4.299834e-02 -1.184554e-02 -8.076835e-03 1.320507e-01 1.348221e-01 -3.946589e-01 1.228823e-01 -1.587279e-01 3.782148e-01 1.440948e-01
Normal mode(nmw): 10 1.474164e-03 3.235416e+02 3.962352e-02 -3.532454e-02 1.378758e-03 3.410635e-02 -9.732526e-06 3.058500e-03 5.404553e-03 -5.157775e-02 -2.676800e-03 5.887845e-02 -4.960074e-02 2.263882e-03 5.888357e-02 -4.961508e-02 2.175601e-03 3.914977e-02 -7.520857e-03 1.948475e-03 3.895326e-02 -7.602607e-03 4.097277e-03 -3.084511e-02 -2.245446e-02 -4.115978e-03 -1.085051e-01 1.861074e-02 -8.581268e-03 4.174913e-01 -5.885057e-01 1.220123e-03 2.079171e-02 4.695899e-01 3.097645e-02 2.075920e-02 4.697733e-01 3.050743e-02
Normal mode(nmw): 11 1.806322e-03 3.964418e+02 4.115421e-04 2.903691e-04 -4.657643e-03 -5.139693e-03 -3.495204e-03 5.728839e-02 -5.311904e-03 -3.632412e-03 5.899573e-02 4.709619e-02 8.009944e-02 -5.955255e-02 -3.491867e-02 -7.175517e-02 -7.624080e-02 4.952579e-02 -3.591239e-01 -1.710615e-01 -2.237884e-02 3.778409e-01 -1.321915e-01 -3.579587e-02 -2.453723e-02 3.995383e-01 6.619212e-03 4.506741e-03 -7.374363e-02 -1.124725e-02 -7.664089e-03 1.253247e-01 1.535405e-01 -4.422548e-01 1.145322e-01 -1.761638e-01 4.265808e-01 1.384044e-01
Normal mode(nmw): 12 1.834311e-03 4.025846e+02 -5.116214e-02 3.174408e-02 -2.631959e-03 -5.030329e-02 2.831644e-01 1.288761e-02 -2.529328e-01 -6.030349e-02 -2.638989e-02 5.477807e-02 -4.459518e-02 3.122564e-03 5.496759e-02 -4.444362e-02 1.273049e-03 -1.506318e-01 3.573000e-01 1.186346e-02 -1.500188e-01 3.575147e-01 5.224505e-03 9.530350e-02 2.974476e-01 2.672542e-02 7.705194e-02 -2.782550e-01 -1.018430e-02 2.489114e-01 -4.737866e-01 -6.859521e-03 1.187650e-01 -1.374934e-01 4.527989e-03 1.192480e-01 -1.373818e-01 -1.645758e-04
Normal mode(nmw): 13 4.045334e-03 8.878481e+02 4.189001e-03 2.873358e-03 -4.673941e-02 3.470029e-03 2.380124e-03 -3.871704e-02 -1.660991e-02 -1.139906e-02 1.854225e-01 -4.636979e-01 -3.933206e-02 1.317715e-01 4.325560e-01 1.797568e-02 2.156180e-01 4.308555e-01 -7.921571e-03 2.047393e-01 -4.603789e-01 -1.232461e-02 1.245957e-01 -1.728494e-02 -1.186095e-02 1.929343e-01 3.266461e-04 2.241846e-04 -3.646085e-03 -4.361465e-04 -2.966009e-04 4.859498e-03 6.114657e-03 -1.712594e-02 4.260163e-03 -6.957860e-03 1.654509e-02 5.158958e-03
Normal mode(nmw): 14 4.140680e-03 9.087740e+02 9.994334e-03 -5.742992e-02 -2.635015e-03 6.356962e-03 -3.211770e-02 -1.404639e-03 5.362911e-01 1.969117e-01 6.016776e-02 -2.758502e-01 1.687575e-01 -2.111904e-02 -2.770633e-01 1.679332e-01 -7.734886e-03 -2.740106e-01 1.879018e-01 -6.562364e-03 -2.728573e-01 1.886843e-01 -1.929658e-02 4.421140e-01 1.819719e-01 5.080918e-02 -7.402360e-03 -2.655581e-03 -8.266214e-04 2.520194e-02 -3.832170e-02 -9.770086e-05 2.051268e-03 2.523374e-02 2.094048e-03 2.111078e-03 2.528661e-02 1.384940e-03
Normal mode(nmw): 15 5.112414e-03 1.122045e+03 -1.157746e-02 -7.941907e-03 1.291977e-01 1.151782e-02 7.900451e-03 -1.285285e-01 9.233149e-03 6.339204e-03 -1.031171e-01 4.734651e-01 3.643007e-02 -4.551257e-02 -4.574730e-01 -2.547113e-02 -1.327492e-01 4.755512e-01 1.045159e-02 1.336153e-01 -4.915751e-01 -2.142879e-02 4.498098e-02 -9.827019e-03 -6.745890e-03 1.097339e-01 1.272772e-04 8.745687e-05 -1.421287e-03 -1.484151e-04 -1.010183e-04 1.654319e-03 2.074809e-03 -6.179949e-03 1.412090e-03 -2.359101e-03 5.984321e-03 1.762664e-03
Normal mode(nmw): 16 5.156911e-03 1.131811e+03 6.262038e-02 1.208576e-01 1.304089e-02 -5.276413e-02 -1.319403e-01 -1.283886e-02 -3.580280e-01 -7.628387e-02 -3.677505e-02 3.671040e-01 -7.873327e-02 2.117463e-02 3.659050e-01 -7.956899e-02 3.478729e-02 -4.142100e-01 1.186946e-01 -3.274826e-02 -4.147071e-01 1.183404e-01 -2.696921e-02 3.995436e-01 8.374416e-02 4.095356e-02 -5.358084e-03 1.981875e-03 -3.582863e-04 1.100276e-02 -1.563843e-02 2.456655e-05 1.884309e-04 1.699730e-02 1.108356e-03 1.948244e-04 1.700760e-02 1.016479e-03
Normal mode(nmw): 17 5.290002e-03 1.161021e+03 -1.841493e-01 4.172788e-02 -1.393766e-02 1.985273e-01 -5.536772e-02 1.438761e-02 -5.522891e-01 -1.165305e-01 -5.666227e-02 -2.607465e-01 -2.132340e-02 3.003967e-02 -2.510533e-01 -1.467201e-02 -7.812081e-02 1.931044e-01 4.458747e-02 7.137079e-02 2.021957e-01 5.082521e-02 -3.007682e-02 5.912948e-01 1.295988e-01 6.096049e-02 -7.840852e-03 4.070895e-03 -4.523721e-04 1.456020e-02 -1.947712e-02 1.075879e-04 2.725399e-04 2.649371e-02 1.644770e-03 2.682946e-04 2.649959e-02 1.661555e-03
Normal mode(nmw): 18 6.207582e-03 1.362406e+03 -9.297562e-02 -3.540883e-03 -8.550153e-03 -9.165780e-02 9.192676e-04 -8.158094e-03 3.548375e-01 1.663668e-01 4.203034e-02 3.750788e-01 -4.683415e-02 -9.428110e-02 3.529331e-01 -6.203009e-02 1.528314e-01 3.420507e-01 -1.037820e-01 1.198985e-01 3.589899e-01 -9.216031e-02 -6.911838e-02 4.427633e-01 2.005471e-01 5.201329e-02 -2.815668e-03 -3.155957e-03 -4.463833e-04 8.884126e-03 -1.381768e-02 -5.305211e-05 2.259845e-03 1.341797e-02 9.677153e-04 2.247604e-03 1.341478e-02 1.085541e-03
Normal mode(nmw): 19 6.415370e-03 1.408011e+03 1.285169e-03 8.818866e-04 -1.433435e-02 6.488473e-03 4.452611e-03 -7.240111e-02 -1.157991e-02 -7.945222e-03 1.292041e-01 4.840634e-02 -6.561025e-02 1.303340e-02 -5.066450e-02 6.405915e-02 1.212396e-02 -2.428034e-01 3.384429e-01 8.011781e-02 2.284384e-01 -3.483088e-01 8.013200e-02 -6.916446e-02 -4.745440e-02 7.717873e-01 5.037942e-04 3.456253e-04 -5.621257e-03 -8.933800e-04 -6.083310e-04 9.956509e-03 8.941045e-03 -2.269892e-02 7.352225e-03 -1.034839e-02 2.172991e-02 8.356228e-03
Normal mode(nmw): 20 6.457065e-03 1.417162e+03 -2.804647e-02 -2.510659e-02 -4.058038e-03 1.514088e-02 -7.158549e-02 -3.045651e-03 -5.825110e-03 -8.061318e-03 -1.011671e-03 1.185945e-01 1.437529e-01 -1.182242e-01 9.419875e-02 1.270225e-01 1.539470e-01 8.134733e-02 4.822877e-01 3.939506e-01 1.445952e-01 5.256700e-01 -3.117210e-01 -2.868991e-01 -1.519439e-01 -3.504601e-02 1.312263e-03 2.804014e-03 2.899382e-04 -5.930739e-03 9.128529e-03 2.964482e-05 -2.216158e-03 -7.095189e-03 -9.264481e-04 -2.266993e-03 -7.132544e-03 -3.495515e-04
Normal mode(nmw): 21 6.509000e-03 1.428560e+03 6.725214e-03 4.613475e-03 -7.503609e-02 -1.071607e-03 -7.343242e-04 1.195204e-02 -6.626949e-02 -4.546994e-02 7.394180e-01 2.454944e-01 -3.691646e-01 9.074904e-02 -2.616949e-01 3.580587e-01 9.001908e-02 3.927437e-02 -6.015774e-02 -1.862864e-02 -3.600724e-02 6.239094e-02 -1.783448e-02 1.270220e-02 8.714371e-03 -1.416932e-01 -9.871456e-05 -6.744946e-05 1.100288e-03 1.963774e-04 1.323002e-04 -2.180132e-03 -1.865063e-03 4.113889e-03 -1.511364e-03 2.148434e-03 -3.921281e-03 -1.646662e-03
Normal mode(nmw): 22 6.515187e-03 1.429918e+03 1.469545e-02 -7.201444e-02 -3.110533e-03 -7.026571e-03 1.925211e-02 5.539361e-04 -2.805182e-01 -1.490886e-01 -3.431598e-02 1.101610e-01 5.441382e-01 -3.163458e-01 4.645044e-02 5.004127e-01 3.946111e-01 -1.560861e-02 -1.435531e-01 -1.103780e-01 -3.334874e-02 -1.557274e-01 8.758822e-02 8.552267e-02 4.214812e-02 1.025824e-02 -1.117763e-03 8.016884e-04 -5.090845e-05 7.065670e-03 -9.120370e-03 7.227485e-05 1.975369e-03 -5.857142e-03 2.348265e-03 2.422635e-03 -5.548871e-03 -2.655043e-03
Normal mode(nmw): 23 6.592238e-03 1.446829e+03 -2.044534e-03 -1.255287e-03 -2.605849e-04 2.915724e-03 9.723488e-04 3.211458e-04 -2.648628e-04 -5.557607e-05 -2.555371e-05 6.013798e-03 8.443064e-03 -6.785112e-03 4.623137e-03 7.491355e-03 8.718658e-03 -8.014070e-03 2.759269e-04 -5.209081e-03 -8.812937e-03 -2.714778e-04 3.701176e-03 -1.046288e-02 -2.439986e-03 -1.088299e-03 4.153220e-02 -1.100955e-01 -3.046857e-03 -3.661996e-01 4.421865e-01 -5.606953e-03 -8.789274e-02 5.490015e-01 -1.371268e-01 -1.167241e-01 5.292059e-01 1.850552e-01
Normal mode(nmw): 24 6.662857e-03 1.462328e+03 1.748675e-01 9.099054e-03 1.623143e-02 -1.729999e-01 -2.111061e-02 -1.680249e-02 -3.291507e-01 -1.834364e-01 -4.078011e-02 -3.685640e-01 4.635022e-02 1.242394e-01 -3.412086e-01 6.511833e-02 -1.809953e-01 3.398216e-01 3.355296e-02 2.561853e-01 3.794426e-01 6.073797e-02 -1.859261e-01 3.084413e-01 1.618305e-01 3.759305e-02 -8.273238e-04 -5.438968e-03 -4.085485e-04 -7.097322e-04 -1.697630e-03 -1.671945e-04 8.217050e-04 1.832992e-02 -1.496359e-03 3.435311e-04 1.800501e-02 3.833839e-03
Normal mode(nmw): 25 8.187536e-03 1.796956e+03 -3.377887e-05 -5.656315e-05 -6.171928e-06 3.319096e-04 7.323939e-06 2.661431e-05 5.103025e-04 7.231756e-05 4.692700e-05 2.081598e-04 -1.813805e-04 -7.550996e-05 2.009688e-04 -1.971306e-04 8.808655e-05 -8.991224e-04 8.987416e-04 2.351521e-04 -8.347337e-04 8.994337e-04 -2.668300e-04 -6.213611e-03 -2.561142e-03 -6.448315e-04 -6.679215e-02 -2.475612e-02 -6.600155e-03 -1.821931e-01 1.969429e-01 -1.384671e-02 5.200434e-01 4.721464e-02 4.278614e-01 5.941181e-01 1.016395e-01 -3.218910e-01
Normal mode(nmw): 26 8.187708e-03 1.796994e+03 1.925205e-06 9.047726e-07 -2.632684e-05 -2.081960e-05 -1.705320e-05 2.792251e-04 -1.659431e-05 -1.488388e-05 2.574987e-04 2.999515e-04 -2.334844e-04 4.482727e-05 -3.006902e-04 2.245753e-04 2.118959e-05 8.016863e-04 -1.147162e-03 -5.145706e-04 -7.315687e-04 1.232874e-03 -5.120036e-04 4.081779e-04 3.014323e-04 -5.433981e-03 5.539432e-03 4.065783e-03 -7.128775e-02 -7.067019e-02 -4.449880e-02 7.641136e-01 2.720951e-01 3.261833e-01 1.647944e-01 -2.786657e-01 -3.383748e-01 6.520300e-02
Normal mode(nmw): 27 1.362473e-02 2.990283e+03 5.780974e-04 4.714695e-03 3.416738e-04 1.869706e-02 -7.528025e-02 -2.953033e-03 8.667852e-03 -3.892697e-02 -1.616912e-03 -5.613756e-04 -7.321266e-03 -1.658462e-02 -3.410849e-03 -9.276709e-03 1.520862e-02 6.890571e-02 4.547717e-02 -1.203409e-01 4.599721e-02 2.975857e-02 1.352620e-01 -3.794232e-01 8.969269e-01 2.114680e-02 1.843281e-03 -4.703308e-03 -1.239936e-04 8.254720e-03 -1.152355e-03 6.679456e-04 -2.457774e-03 -4.842501e-03 5.666652e-03 -1.363757e-03 -4.091531e-03 -6.557459e-03
Normal mode(nmw): 28 1.418239e-02 3.112675e+03 6.021056e-03 4.137208e-03 -6.718492e-02 -5.259223e-03 -3.608042e-03 5.867570e-02 3.127653e-03 2.086209e-03 -3.467041e-02 1.320347e-01 2.470309e-01 4.520421e-01 -2.073500e-01 -2.987186e-01 3.881186e-01 1.808529e-01 2.566224e-01 -3.371125e-01 -1.154637e-01 -2.117532e-01 -3.924531e-01 -2.306586e-03 -1.592520e-03 2.577493e-02 4.254724e-06 2.970617e-06 -4.764282e-05 4.827375e-06 3.369723e-06 -5.528441e-05 -1.031271e-04 -2.120825e-04 2.060363e-04 6.276236e-05 1.844014e-04 2.453197e-04
Normal mode(nmw): 29 1.421003e-02 3.118740e+03 5.322098e-03 -8.870748e-02 -4.979765e-03 2.204354e-03 -2.246354e-03 6.636545e-05 -3.312994e-01 7.429652e-01 1.599452e-02 1.031964e-01 1.378981e-01 3.655199e-01 1.647960e-01 1.801549e-01 -3.219206e-01 -1.960800e-03 -1.112751e-02 1.239964e-02 3.603973e-04 -9.565506e-03 -1.390159e-02 -2.649710e-02 4.764004e-02 5.578043e-04 1.237093e-04 -2.421123e-04 -3.805626e-06 2.302921e-04 1.138786e-04 2.760448e-05 -1.692307e-04 -2.794708e-04 3.897089e-04 -9.455894e-05 -2.282080e-04 -4.444753e-04
Normal mode(nmw): 30 1.424537e-02 3.126498e+03 5.192626e-03 3.558695e-03 -5.793503e-02 6.035235e-03 4.140632e-03 -6.733304e-02 2.862026e-03 2.009981e-03 -3.210860e-02 1.219312e-01 2.141321e-01 3.894486e-01 -1.866408e-01 -2.585283e-01 3.327050e-01 -2.167504e-01 -2.956988e-01 3.849357e-01 1.418923e-01 2.443318e-01 4.502629e-01 2.893145e-03 1.994111e-03 -3.231369e-02 -6.660048e-06 -4.617362e-06 7.449845e-05 1.097016e-06 6.250045e-07 -1.070267e-05 1.463689e-04 3.147671e-04 -3.265616e-04 -8.289013e-05 -2.711879e-04 -3.831255e-04
Normal mode(nmw): 31 1.458785e-02 3.201662e+03 -1.866418e-03 -2.977364e-03 -3.505362e-04 -3.848451e-02 -3.647980e-02 -5.693910e-03 -5.316604e-03 6.339002e-04 -4.376270e-04 7.493228e-03 1.403841e-02 3.209042e-02 1.290473e-02 1.775074e-02 -2.830529e-02 2.539034e-01 3.526218e-01 -5.321561e-01 1.517676e-01 2.825543e-01 6.075912e-01 6.689903e-02 -2.144019e-01 -7.188562e-03 -3.861023e-04 1.121463e-03 3.435436e-05 -2.686886e-03 -1.040437e-04 -2.468449e-04 8.495032e-04 9.330503e-04 -1.546646e-03 5.522661e-04 7.289864e-04 1.774087e-03
Normal mode(nmw): 32 1.469050e-02 3.224192e+03 -4.348749e-02 -2.617752e-03 -4.059030e-03 1.209545e-03 1.547950e-03 2.036035e-04 2.056208e-01 -5.346254e-01 -1.444785e-02 1.182686e-01 2.540252e-01 5.055440e-01 2.031755e-01 3.122801e-01 -4.419041e-01 -1.177664e-02 -1.407980e-02 2.080317e-02 -7.751049e-03 -1.131799e-02 -2.411522e-02 -3.682664e-03 6.802795e-03 8.824818e-05 7.212343e-06 -2.731306e-05 -1.032124e-06 8.481683e-05 9.904843e-05 1.367626e-05 -4.131889e-05 -3.033031e-05 6.732239e-05 -2.842398e-05 -2.148300e-05 -7.675200e-05
Normal mode(nmw): 33 1.660938e-02 3.645336e+03 3.594326e-06 -1.842297e-05 -7.916113e-07 3.484870e-06 -1.317947e-05 -4.632934e-07 -7.174769e-06 1.179217e-04 6.578421e-06 5.821330e-05 -5.257231e-05 4.370156e-05 6.579696e-05 -4.743630e-05 -3.890142e-05 1.994514e-05 2.079648e-04 -1.812577e-04 -1.486814e-05 1.826040e-04 2.046825e-04 -2.593811e-03 -1.284854e-03 -3.040256e-04 -7.192487e-02 -2.696543e-02 -7.908905e-03 6.228672e-01 5.176655e-01 8.766541e-02 2.219999e-01 -4.948552e-02 -3.388425e-01 1.573659e-01 -9.207381e-02 3.614049e-01
Normal mode(nmw): 34 1.661349e-02 3.646240e+03 7.518007e-07 4.634145e-07 -8.292625e-06 1.204742e-06 8.025021e-07 -1.341406e-05 -9.784095e-07 -3.645488e-07 1.074292e-05 3.223723e-05 1.495319e-05 4.186031e-05 -3.864918e-05 -1.980204e-05 3.315274e-05 -6.094158e-05 -3.350041e-04 1.811084e-04 2.417297e-05 3.107712e-04 2.294549e-04 2.557845e-04 1.764305e-04 -2.926470e-03 6.698823e-03 4.651293e-03 -7.677935e-02 5.949593e-03 4.298663e-03 -4.964932e-02 -4.607786e-01 5.838803e-02 5.279177e-01 3.614720e-01 -1.275075e-01 5.917492e-01
Normal mode(nmw): 35 1.739850e-02 3.818528e+03 -1.217526e-05 4.101128e-06 -8.397652e-07 -2.273568e-04 4.422184e-04 6.815708e-06 -2.591491e-06 2.502091e-05 1.305426e-06 -3.655433e-05 -2.120416e-05 -1.349167e-05 -3.813273e-05 -2.230382e-05 4.133888e-06 1.471383e-04 6.308331e-04 -5.300646e-04 4.403209e-05 5.600846e-04 6.204235e-04 4.742338e-03 -1.164936e-02 -2.912429e-04 1.214873e-02 -3.150965e-02 -8.473519e-04 4.589784e-01 3.393463e-01 6.192405e-02 -3.577799e-01 2.249526e-02 4.538701e-01 -2.720818e-01 8.133858e-02 -5.038772e-01
'i' following the frequency means the imaginary frequency.
Elapsed time(omp) for the SCF = 20.823857[s].
********** DONE: PM3-D-SCF **********
Summary for memory usage:
Max Heap: 1.235328[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 20.73[s]. <<<<<
>>>>> Elapsed time: 21[s]. <<<<<
>>>>> Elapsed time(OMP): 20.8277[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1_force.dat 0000644 0001750 0001750 00000103767 12423226372 016251 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:1 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
MD conditions:
Electronic eigenstate: 0
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 0 | dt | 0.05 | md_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.608138e-01 0.000000e+00
SCF iter 2 7.616859e-02 4.486968e-01
SCF iter 3 3.465455e-02 3.048606e-01
SCF iter 4 1.582326e-02 1.511189e-01
SCF iter 5 7.251979e-03 6.936625e-02
SCF iter 6 3.397233e-05 3.152567e-02 on
SCF iter 7 8.153662e-06 1.834498e-04 on
SCF iter 8 3.220457e-06 4.045270e-05 on
SCF iter 9 5.871948e-07 1.421681e-05 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235274e+00 -3.361378e+01
Energy of MO: 1 occ -8.656521e-01 -2.355578e+01
Energy of MO: 2 occ -5.571086e-01 -1.515982e+01
Energy of MO: 3 occ -5.516951e-01 -1.501251e+01
Energy of MO: 4 occ -4.786097e-01 -1.302374e+01
Energy of MO: 5 occ -4.379987e-01 -1.191865e+01
Energy of MO: 6 occ -4.317765e-01 -1.174933e+01
Energy of MO: 7 unocc 1.524682e-01 4.148904e+00
Energy of MO: 8 unocc 1.566514e-01 4.262737e+00
Energy of MO: 9 unocc 1.686441e-01 4.589075e+00
Energy of MO: 10 unocc 1.840915e-01 5.009425e+00
Energy of MO: 11 unocc 1.861133e-01 5.064440e+00
Energy of MO: 12 unocc 1.890158e-01 5.143422e+00
Energy of MO: 13 unocc 1.950754e-01 5.308314e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390661e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193282e+01 5.968271e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
Elapsed time(omp) for the SCF = 0.030245[s].
********** DONE: AM1-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.193282e+01 5.968271e+02
Electronic
(inc. core rep.): -1.246035e+01 -3.390661e+02
Total: -1.246035e+01 -3.390661e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.469113e-07 0.000000e+00
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235270e+00 -3.361367e+01
Energy of MO: 1 occ -8.656496e-01 -2.355571e+01
Energy of MO: 2 occ -5.571062e-01 -1.515975e+01
Energy of MO: 3 occ -5.516943e-01 -1.501249e+01
Energy of MO: 4 occ -4.786095e-01 -1.302373e+01
Energy of MO: 5 occ -4.379969e-01 -1.191860e+01
Energy of MO: 6 occ -4.317759e-01 -1.174932e+01
Energy of MO: 7 unocc 1.524680e-01 4.148900e+00
Energy of MO: 8 unocc 1.566501e-01 4.262700e+00
Energy of MO: 9 unocc 1.686436e-01 4.589062e+00
Energy of MO: 10 unocc 1.840914e-01 5.009423e+00
Energy of MO: 11 unocc 1.861124e-01 5.064416e+00
Energy of MO: 12 unocc 1.890147e-01 5.143392e+00
Energy of MO: 13 unocc 1.950726e-01 5.308239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390662e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193276e+01 5.968256e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02
Elapsed time(omp) for the SCF = 0.024785[s].
********** DONE: AM1-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.552566e-06 4.224780e-05
Core repulsion: 2.193276e+01 5.968256e+02
Electronic
(inc. core rep.): -1.246035e+01 -3.390662e+02
Total: -1.246035e+01 -3.390661e+02
Error: 3.502461e-10 9.530756e-09
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07
Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03
Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04
Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01
Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01
Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01
Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01
Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02
Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04
Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04
Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02
Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03
Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03
Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03
Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.337865e-06 0.000000e+00
SCF iter 1 7.109909e-07 1.050942e-05
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235258e+00 -3.361336e+01
Energy of MO: 1 occ -8.656421e-01 -2.355551e+01
Energy of MO: 2 occ -5.570994e-01 -1.515957e+01
Energy of MO: 3 occ -5.516923e-01 -1.501243e+01
Energy of MO: 4 occ -4.786093e-01 -1.302372e+01
Energy of MO: 5 occ -4.379916e-01 -1.191845e+01
Energy of MO: 6 occ -4.317750e-01 -1.174929e+01
Energy of MO: 7 unocc 1.524680e-01 4.148900e+00
Energy of MO: 8 unocc 1.566464e-01 4.262601e+00
Energy of MO: 9 unocc 1.686428e-01 4.589042e+00
Energy of MO: 10 unocc 1.840922e-01 5.009444e+00
Energy of MO: 11 unocc 1.861102e-01 5.064356e+00
Energy of MO: 12 unocc 1.890122e-01 5.143325e+00
Energy of MO: 13 unocc 1.950651e-01 5.308034e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246036e+01 -3.390663e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193259e+01 5.968210e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02
Elapsed time(omp) for the SCF = 0.024051[s].
********** DONE: AM1-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 6.204907e-06 1.688455e-04
Core repulsion: 2.193259e+01 5.968210e+02
Electronic
(inc. core rep.): -1.246036e+01 -3.390663e+02
Total: -1.246035e+01 -3.390661e+02
Error: 1.411196e-09 3.840092e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06
Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03
Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04
Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01
Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01
Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01
Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01
Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02
Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04
Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04
Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02
Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03
Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02
Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02
Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.761827e-06 0.000000e+00
SCF iter 1 1.145797e-06 1.684778e-05
SCF iter 2 4.055427e-07 4.863039e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235240e+00 -3.361285e+01
Energy of MO: 1 occ -8.656298e-01 -2.355518e+01
Energy of MO: 2 occ -5.570881e-01 -1.515926e+01
Energy of MO: 3 occ -5.516891e-01 -1.501234e+01
Energy of MO: 4 occ -4.786092e-01 -1.302372e+01
Energy of MO: 5 occ -4.379829e-01 -1.191822e+01
Energy of MO: 6 occ -4.317737e-01 -1.174925e+01
Energy of MO: 7 unocc 1.524678e-01 4.148894e+00
Energy of MO: 8 unocc 1.566401e-01 4.262428e+00
Energy of MO: 9 unocc 1.686415e-01 4.589004e+00
Energy of MO: 10 unocc 1.840933e-01 5.009474e+00
Energy of MO: 11 unocc 1.861063e-01 5.064252e+00
Energy of MO: 12 unocc 1.890078e-01 5.143206e+00
Energy of MO: 13 unocc 1.950524e-01 5.307688e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246036e+01 -3.390665e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193231e+01 5.968134e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02
Elapsed time(omp) for the SCF = 0.024264[s].
********** DONE: AM1-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.394113e-05 3.793604e-04
Core repulsion: 2.193231e+01 5.968134e+02
Electronic
(inc. core rep.): -1.246036e+01 -3.390665e+02
Total: -1.246035e+01 -3.390661e+02
Error: 3.134435e-09 8.529300e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06
Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03
Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04
Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01
Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01
Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01
Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01
Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02
Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03
Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03
Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02
Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03
Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02
Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02
Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.080582e-06 0.000000e+00
SCF iter 1 1.534353e-06 2.275193e-05
SCF iter 2 5.387401e-07 6.537794e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235213e+00 -3.361213e+01
Energy of MO: 1 occ -8.656127e-01 -2.355471e+01
Energy of MO: 2 occ -5.570725e-01 -1.515883e+01
Energy of MO: 3 occ -5.516847e-01 -1.501222e+01
Energy of MO: 4 occ -4.786091e-01 -1.302372e+01
Energy of MO: 5 occ -4.379709e-01 -1.191789e+01
Energy of MO: 6 occ -4.317719e-01 -1.174920e+01
Energy of MO: 7 unocc 1.524675e-01 4.148886e+00
Energy of MO: 8 unocc 1.566312e-01 4.262186e+00
Energy of MO: 9 unocc 1.686394e-01 4.588949e+00
Energy of MO: 10 unocc 1.840948e-01 5.009516e+00
Energy of MO: 11 unocc 1.861009e-01 5.064105e+00
Energy of MO: 12 unocc 1.890017e-01 5.143040e+00
Energy of MO: 13 unocc 1.950345e-01 5.307202e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246038e+01 -3.390668e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193193e+01 5.968028e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02
Elapsed time(omp) for the SCF = 0.023668[s].
********** DONE: AM1-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.473477e-05 6.730726e-04
Core repulsion: 2.193193e+01 5.968028e+02
Electronic
(inc. core rep.): -1.246038e+01 -3.390668e+02
Total: -1.246035e+01 -3.390661e+02
Error: 5.520974e-09 1.502345e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06
Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03
Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04
Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01
Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01
Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01
Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01
Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02
Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03
Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03
Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02
Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02
Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02
Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02
Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.530453e-06 0.000000e+00
SCF iter 1 1.972872e-06 2.924210e-05
SCF iter 2 6.928836e-07 8.404011e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235179e+00 -3.361120e+01
Energy of MO: 1 occ -8.655907e-01 -2.355411e+01
Energy of MO: 2 occ -5.570524e-01 -1.515829e+01
Energy of MO: 3 occ -5.516790e-01 -1.501207e+01
Energy of MO: 4 occ -4.786090e-01 -1.302372e+01
Energy of MO: 5 occ -4.379555e-01 -1.191747e+01
Energy of MO: 6 occ -4.317695e-01 -1.174914e+01
Energy of MO: 7 unocc 1.524671e-01 4.148875e+00
Energy of MO: 8 unocc 1.566198e-01 4.261876e+00
Energy of MO: 9 unocc 1.686368e-01 4.588879e+00
Energy of MO: 10 unocc 1.840968e-01 5.009570e+00
Energy of MO: 11 unocc 1.860940e-01 5.063917e+00
Energy of MO: 12 unocc 1.889939e-01 5.142827e+00
Energy of MO: 13 unocc 1.950117e-01 5.306580e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246039e+01 -3.390672e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193143e+01 5.967892e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02
Elapsed time(omp) for the SCF = 0.024241[s].
********** DONE: AM1-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.854889e-05 1.048977e-03
Core repulsion: 2.193143e+01 5.967892e+02
Electronic
(inc. core rep.): -1.246039e+01 -3.390672e+02
Total: -1.246035e+01 -3.390661e+02
Error: 8.608080e-09 2.342396e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06
Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03
Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04
Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01
Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01
Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01
Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01
Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02
Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03
Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03
Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02
Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02
Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02
Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02
Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.214736[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 1.1[s]. <<<<<
>>>>> Elapsed time: 1[s]. <<<<<
>>>>> Elapsed time(OMP): 1.12909[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_davidsonCIS_singlet_force.in 0000644 0001750 0001750 00000001466 12423226372 022733 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_directCIS_singlet_force_heap_limit.in 0000644 0001750 0001750 00000001445 12423226372 024165 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MEMORY
limit_heap 0.19
MEMORY_END
MD
total_steps 1
electronic_state 1
dt 0.05
MD_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001371 12423226372 021550 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_rpmd.in 0000644 0001750 0001750 00000001416 12423226372 016617 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
RPMD
total_steps 5
electronic_state 0
// num_electronic_states 10
temperature 300
num_beads 3
seed 398
dt 0.05
RPMD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/ch4_zindos_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000022253 12423226372 021600 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:12 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 16
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 4 | active_vir | 4 | nstates | 4 | max_iter | 200 |
max_dim | 16 | norm_tol | 0.000001 | cis_end | geometry | c | 0.647389 | 0.820131 | 0.000000 |
h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1.004062 |
1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 3.875780e-01 0.000000e+00
SCF iter 2 7.132982e-02 1.057058e+00
SCF iter 3 1.275758e-02 2.197602e-01
SCF iter 4 2.358787e-03 3.779322e-02
SCF iter 5 4.194421e-04 7.315188e-03
SCF iter 6 3.267855e-06 1.239245e-03 on
SCF iter 7 7.241532e-08 1.009815e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.220996e+00 -3.322525e+01
Energy of MO: 1 occ -6.051437e-01 -1.646693e+01
Energy of MO: 2 occ -5.917277e-01 -1.610186e+01
Energy of MO: 3 occ -5.771259e-01 -1.570452e+01
Energy of MO: 4 unocc 1.618239e-01 4.403489e+00
Energy of MO: 5 unocc 2.617882e-01 7.123677e+00
Energy of MO: 6 unocc 2.696025e-01 7.336317e+00
Energy of MO: 7 unocc 2.760472e-01 7.511686e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -4.234455e+00 -1.152263e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 9.720724e+00 2.645165e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02
Elapsed time(omp) for the SCF = 0.025306[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.000821[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 4.347013e-02
2-th excited: norm of the residual = 4.429961e-02
3-th excited: norm of the residual = 4.614645e-02
4-th excited: norm of the residual = 9.323257e-02
Davidson iter=1
1-th excited: norm of the residual = 4.689776e-03
2-th excited: norm of the residual = 5.943723e-03
3-th excited: norm of the residual = 7.033925e-03
4-th excited: norm of the residual = 5.068267e-02
Davidson iter=2
1-th excited: norm of the residual = 6.180221e-04
2-th excited: norm of the residual = 1.266456e-03
3-th excited: norm of the residual = 1.918498e-04
4-th excited: norm of the residual = 4.105571e-02
Davidson iter=3
1-th excited: norm of the residual = 2.830027e-16
2-th excited: norm of the residual = 2.429848e-16
3-th excited: norm of the residual = 3.723431e-16
4-th excited: norm of the residual = 4.122073e-16
Davidson for ZINDO/S-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4)
Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4)
Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4)
Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01
Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00
Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00
Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00
Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01
Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00
Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00
Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00
Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00
Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00
Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00
Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01
Elapsed time(omp) for the CIS = 0.004599[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.032660[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.04[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0362041[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_opt_conjugate.dat 0000644 0001750 0001750 00000120013 12423226372 020653 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:51 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.889726e-01 1.889726e-01 0.000000e+00 -1.000000e-01 1.000000e-01 0.000000e+00
Atom coordinates: 1 C 3.200818e+00 0.000000e+00 -1.889726e-01 1.693800e+00 0.000000e+00 -1.000000e-01
Atom coordinates: 2 H -7.199857e-01 2.156367e+00 0.000000e+00 -3.810000e-01 1.141100e+00 0.000000e+00
Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01
Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01
Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01
Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Optimization conditions:
Method: Conjugate gradient
Total steps: 50
Electronic eigenstate: 0
Max gradient: 0.000450
Rms gradient: 0.000300
Fictious time width: 50.000000[fs]
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | optimization |
method | conjugate_gradient | total_steps | 50 | electronic_state | 0 | max_gradient | 0.00045 | rms_gradient | 0.00030 |
dt | 50 | optimization_end | geometry | c | -0.1000 | 0.1000 | 0.0000 | c | 1.6938 |
0.0000 | -0.1000 | h | -0.381 | 1.1411 | 0.0000 | h | -0.2681 | -0.5205 | -0.9016 |
h | -0.3681 | -0.4725 | 0.8016 | h | 1.9519 | 0.5200 | -0.9007 | h | 1.8519 |
0.5300 | 0.8007 | h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
********** DONE: Parse input ***********
********** START: Geometry optimization **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.268788e-01 0.000000e+00
SCF iter 2 6.813041e-02 3.625677e-01
SCF iter 3 3.735853e-02 2.567713e-01
SCF iter 4 2.054963e-02 1.606437e-01
SCF iter 5 1.131954e-02 9.305247e-02
SCF iter 6 9.751853e-05 5.212422e-02 on
SCF iter 7 1.927478e-05 4.457894e-04 on
SCF iter 8 7.018041e-06 1.028232e-04 on
SCF iter 9 3.005619e-06 3.499462e-05 on
SCF iter 10 9.523678e-07 1.153050e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.259927e+00 -3.428464e+01
Energy of MO: 1 occ -8.922997e-01 -2.428091e+01
Energy of MO: 2 occ -5.710686e-01 -1.553969e+01
Energy of MO: 3 occ -5.495756e-01 -1.495483e+01
Energy of MO: 4 occ -4.834403e-01 -1.315518e+01
Energy of MO: 5 occ -4.681431e-01 -1.273892e+01
Energy of MO: 6 occ -4.113055e-01 -1.119228e+01
Energy of MO: 7 unocc 9.040467e-02 2.460056e+00
Energy of MO: 8 unocc 1.450769e-01 3.947774e+00
Energy of MO: 9 unocc 1.572433e-01 4.278841e+00
Energy of MO: 10 unocc 1.819101e-01 4.950066e+00
Energy of MO: 11 unocc 1.930776e-01 5.253950e+00
Energy of MO: 12 unocc 1.943505e-01 5.288589e+00
Energy of MO: 13 unocc 2.057982e-01 5.600099e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.224512e+01 -3.332094e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.142362e+01 5.829710e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01
Elapsed time(omp) for the SCF = 0.103129[s].
********** DONE: PM3/PDDG-SCF **********
========== START: Conjugate gradient step 1
Number of Line search steps: 4
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02
Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02
Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03
Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01
Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01
Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00
Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01
Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.219627e+00 -3.318800e+01
Energy of MO: 1 occ -8.641984e-01 -2.351622e+01
Energy of MO: 2 occ -5.571492e-01 -1.516092e+01
Energy of MO: 3 occ -5.350113e-01 -1.455851e+01
Energy of MO: 4 occ -4.662780e-01 -1.268817e+01
Energy of MO: 5 occ -4.550403e-01 -1.238238e+01
Energy of MO: 6 occ -4.227500e-01 -1.150370e+01
Energy of MO: 7 unocc 1.043408e-01 2.839281e+00
Energy of MO: 8 unocc 1.366743e-01 3.719126e+00
Energy of MO: 9 unocc 1.517793e-01 4.130157e+00
Energy of MO: 10 unocc 1.708684e-01 4.649604e+00
Energy of MO: 11 unocc 1.813610e-01 4.935123e+00
Energy of MO: 12 unocc 1.836028e-01 4.996128e+00
Energy of MO: 13 unocc 1.952250e-01 5.312384e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.226407e+01 -3.337249e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.088410e+01 5.682897e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01
====== Optimization Logs ======
Energy difference: -1.894450e-02 [a.u.]
Max gradient: 8.010146e-02 [a.u.]
Rms gradient: 2.656751e-02 [a.u.]
========== START: Conjugate gradient step 2
Number of Line search steps: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02
Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02
Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03
Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01
Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01
Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01
Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01
Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.250511e+00 -3.402842e+01
Energy of MO: 1 occ -8.895102e-01 -2.420500e+01
Energy of MO: 2 occ -5.521692e-01 -1.502541e+01
Energy of MO: 3 occ -5.474063e-01 -1.489580e+01
Energy of MO: 4 occ -4.669745e-01 -1.270712e+01
Energy of MO: 5 occ -4.595821e-01 -1.250597e+01
Energy of MO: 6 occ -4.471685e-01 -1.216817e+01
Energy of MO: 7 unocc 1.158462e-01 3.152360e+00
Energy of MO: 8 unocc 1.528501e-01 4.159296e+00
Energy of MO: 9 unocc 1.640458e-01 4.463950e+00
Energy of MO: 10 unocc 1.746915e-01 4.753636e+00
Energy of MO: 11 unocc 1.821056e-01 4.955386e+00
Energy of MO: 12 unocc 1.904594e-01 5.182706e+00
Energy of MO: 13 unocc 1.982338e-01 5.394259e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.228337e+01 -3.342501e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.131296e+01 5.799599e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02
====== Optimization Logs ======
Energy difference: -1.930184e-02 [a.u.]
Max gradient: 8.483699e-02 [a.u.]
Rms gradient: 2.771070e-02 [a.u.]
========== START: Conjugate gradient step 3
Number of Line search steps: 7
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02
Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02
Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03
Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01
Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01
Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01
Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01
Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.249444e+00 -3.399936e+01
Energy of MO: 1 occ -8.807761e-01 -2.396733e+01
Energy of MO: 2 occ -5.459357e-01 -1.485578e+01
Energy of MO: 3 occ -5.412447e-01 -1.472814e+01
Energy of MO: 4 occ -4.879888e-01 -1.327896e+01
Energy of MO: 5 occ -4.449338e-01 -1.210736e+01
Energy of MO: 6 occ -4.413588e-01 -1.201008e+01
Energy of MO: 7 unocc 1.245032e-01 3.387933e+00
Energy of MO: 8 unocc 1.544994e-01 4.204175e+00
Energy of MO: 9 unocc 1.616561e-01 4.398921e+00
Energy of MO: 10 unocc 1.692345e-01 4.605143e+00
Energy of MO: 11 unocc 1.774733e-01 4.829333e+00
Energy of MO: 12 unocc 1.873752e-01 5.098778e+00
Energy of MO: 13 unocc 1.928314e-01 5.247252e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229478e+01 -3.345605e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.127617e+01 5.789588e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02
====== Optimization Logs ======
Energy difference: -1.140782e-02 [a.u.]
Max gradient: 3.802645e-02 [a.u.]
Rms gradient: 1.498720e-02 [a.u.]
========== START: Conjugate gradient step 4
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02
Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02
Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03
Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01
Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01
Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01
Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01
Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.264641e+00 -3.441290e+01
Energy of MO: 1 occ -8.847706e-01 -2.407603e+01
Energy of MO: 2 occ -5.495258e-01 -1.495348e+01
Energy of MO: 3 occ -5.457559e-01 -1.485089e+01
Energy of MO: 4 occ -4.956854e-01 -1.348840e+01
Energy of MO: 5 occ -4.443618e-01 -1.209180e+01
Energy of MO: 6 occ -4.409444e-01 -1.199880e+01
Energy of MO: 7 unocc 1.280585e-01 3.484677e+00
Energy of MO: 8 unocc 1.582956e-01 4.307478e+00
Energy of MO: 9 unocc 1.648888e-01 4.486889e+00
Energy of MO: 10 unocc 1.682260e-01 4.577698e+00
Energy of MO: 11 unocc 1.808348e-01 4.920806e+00
Energy of MO: 12 unocc 1.902533e-01 5.177098e+00
Energy of MO: 13 unocc 1.937998e-01 5.273602e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229891e+01 -3.346731e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.148052e+01 5.845195e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02
====== Optimization Logs ======
Energy difference: -4.137495e-03 [a.u.]
Max gradient: 3.547609e-02 [a.u.]
Rms gradient: 1.136982e-02 [a.u.]
========== START: Conjugate gradient step 5
Number of Line search steps: 11
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02
Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02
Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03
Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01
Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01
Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01
Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01
Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.279481e+00 -3.481672e+01
Energy of MO: 1 occ -8.750430e-01 -2.381132e+01
Energy of MO: 2 occ -5.535236e-01 -1.506226e+01
Energy of MO: 3 occ -5.517286e-01 -1.501342e+01
Energy of MO: 4 occ -5.067348e-01 -1.378907e+01
Energy of MO: 5 occ -4.377341e-01 -1.191145e+01
Energy of MO: 6 occ -4.359376e-01 -1.186256e+01
Energy of MO: 7 unocc 1.336120e-01 3.635796e+00
Energy of MO: 8 unocc 1.579610e-01 4.298373e+00
Energy of MO: 9 unocc 1.619091e-01 4.405805e+00
Energy of MO: 10 unocc 1.649540e-01 4.488663e+00
Energy of MO: 11 unocc 1.849894e-01 5.033857e+00
Energy of MO: 12 unocc 1.912076e-01 5.203064e+00
Energy of MO: 13 unocc 1.938179e-01 5.274096e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230179e+01 -3.347516e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.165894e+01 5.893745e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02
====== Optimization Logs ======
Energy difference: -2.882192e-03 [a.u.]
Max gradient: 9.741985e-03 [a.u.]
Rms gradient: 5.287529e-03 [a.u.]
========== START: Conjugate gradient step 6
Number of Line search steps: 4
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02
Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02
Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03
Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01
Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01
Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01
Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01
Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.282725e+00 -3.490500e+01
Energy of MO: 1 occ -8.736745e-01 -2.377408e+01
Energy of MO: 2 occ -5.545229e-01 -1.508946e+01
Energy of MO: 3 occ -5.536040e-01 -1.506445e+01
Energy of MO: 4 occ -5.074540e-01 -1.380864e+01
Energy of MO: 5 occ -4.369394e-01 -1.188982e+01
Energy of MO: 6 occ -4.361745e-01 -1.186901e+01
Energy of MO: 7 unocc 1.345910e-01 3.662436e+00
Energy of MO: 8 unocc 1.580877e-01 4.301820e+00
Energy of MO: 9 unocc 1.631324e-01 4.439095e+00
Energy of MO: 10 unocc 1.640061e-01 4.462870e+00
Energy of MO: 11 unocc 1.850638e-01 5.035883e+00
Energy of MO: 12 unocc 1.924442e-01 5.236716e+00
Energy of MO: 13 unocc 1.932185e-01 5.257785e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230239e+01 -3.347678e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.169987e+01 5.904882e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02
====== Optimization Logs ======
Energy difference: -5.959109e-04 [a.u.]
Max gradient: 5.291241e-03 [a.u.]
Rms gradient: 1.936490e-03 [a.u.]
========== START: Conjugate gradient step 7
Number of Line search steps: 13
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02
Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02
Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03
Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01
Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01
Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01
Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01
Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289201e+00 -3.508121e+01
Energy of MO: 1 occ -8.702870e-01 -2.368190e+01
Energy of MO: 2 occ -5.576056e-01 -1.517334e+01
Energy of MO: 3 occ -5.571494e-01 -1.516093e+01
Energy of MO: 4 occ -5.071868e-01 -1.380137e+01
Energy of MO: 5 occ -4.367924e-01 -1.188582e+01
Energy of MO: 6 occ -4.363959e-01 -1.187503e+01
Energy of MO: 7 unocc 1.365158e-01 3.714814e+00
Energy of MO: 8 unocc 1.576410e-01 4.289663e+00
Energy of MO: 9 unocc 1.639810e-01 4.462184e+00
Energy of MO: 10 unocc 1.644835e-01 4.475860e+00
Energy of MO: 11 unocc 1.845092e-01 5.020792e+00
Energy of MO: 12 unocc 1.934222e-01 5.263329e+00
Energy of MO: 13 unocc 1.938864e-01 5.275959e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230263e+01 -3.347744e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.178131e+01 5.927045e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02
====== Optimization Logs ======
Energy difference: -2.433445e-04 [a.u.]
Max gradient: 2.552202e-03 [a.u.]
Rms gradient: 1.104449e-03 [a.u.]
========== START: Conjugate gradient step 8
Number of Line search steps: 4
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02
Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02
Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03
Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01
Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01
Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01
Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01
Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288650e+00 -3.506622e+01
Energy of MO: 1 occ -8.687991e-01 -2.364142e+01
Energy of MO: 2 occ -5.574316e-01 -1.516861e+01
Energy of MO: 3 occ -5.573448e-01 -1.516625e+01
Energy of MO: 4 occ -5.071018e-01 -1.379905e+01
Energy of MO: 5 occ -4.362150e-01 -1.187011e+01
Energy of MO: 6 occ -4.361431e-01 -1.186815e+01
Energy of MO: 7 unocc 1.366227e-01 3.717724e+00
Energy of MO: 8 unocc 1.571941e-01 4.277504e+00
Energy of MO: 9 unocc 1.638770e-01 4.459357e+00
Energy of MO: 10 unocc 1.639009e-01 4.460006e+00
Energy of MO: 11 unocc 1.843375e-01 5.016118e+00
Energy of MO: 12 unocc 1.934145e-01 5.263118e+00
Energy of MO: 13 unocc 1.934512e-01 5.264117e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177197e+01 5.924502e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02
====== Optimization Logs ======
Energy difference: -2.423514e-05 [a.u.]
Max gradient: 6.924748e-04 [a.u.]
Rms gradient: 2.430895e-04 [a.u.]
========== START: Conjugate gradient step 9
Number of Line search steps: 9
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02
Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02
Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03
Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01
Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01
Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01
Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01
Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289448e+00 -3.508796e+01
Energy of MO: 1 occ -8.688469e-01 -2.364272e+01
Energy of MO: 2 occ -5.577267e-01 -1.517664e+01
Energy of MO: 3 occ -5.576762e-01 -1.517526e+01
Energy of MO: 4 occ -5.071688e-01 -1.380088e+01
Energy of MO: 5 occ -4.362632e-01 -1.187142e+01
Energy of MO: 6 occ -4.362416e-01 -1.187083e+01
Energy of MO: 7 unocc 1.367794e-01 3.721987e+00
Energy of MO: 8 unocc 1.572741e-01 4.279681e+00
Energy of MO: 9 unocc 1.639841e-01 4.462271e+00
Energy of MO: 10 unocc 1.640446e-01 4.463917e+00
Energy of MO: 11 unocc 1.843637e-01 5.016832e+00
Energy of MO: 12 unocc 1.935401e-01 5.266537e+00
Energy of MO: 13 unocc 1.935849e-01 5.267755e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.178254e+01 5.927378e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02
====== Optimization Logs ======
Energy difference: -2.598149e-06 [a.u.]
Max gradient: 2.812224e-04 [a.u.]
Rms gradient: 1.384993e-04 [a.u.]
Geometry otimization met convergence criterion(^^b
********** DONE: Geometry optimization **********
Summary for memory usage:
Max Heap: 0.215248[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 11.82[s]. <<<<<
>>>>> Elapsed time: 12[s]. <<<<<
>>>>> Elapsed time(OMP): 11.9725[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_mndo_directCIS_singlet.dat 0000644 0001750 0001750 00000075201 12423226372 020757 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.719166e-01 0.000000e+00
SCF iter 2 7.840671e-02 4.723847e-01
SCF iter 3 3.471404e-02 3.319511e-01
SCF iter 4 1.552814e-02 1.561359e-01
SCF iter 5 6.989448e-03 6.958212e-02
SCF iter 6 2.887553e-05 3.100177e-02 on
SCF iter 7 6.785041e-06 1.543428e-04 on
SCF iter 8 2.577452e-06 3.755984e-05 on
SCF iter 9 5.501233e-07 1.213723e-05 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315630e+00 -3.580040e+01
Energy of MO: 1 occ -9.012459e-01 -2.452434e+01
Energy of MO: 2 occ -5.665117e-01 -1.541569e+01
Energy of MO: 3 occ -5.600988e-01 -1.524119e+01
Energy of MO: 4 occ -4.863008e-01 -1.323303e+01
Energy of MO: 5 occ -4.692403e-01 -1.276878e+01
Energy of MO: 6 occ -4.631586e-01 -1.260329e+01
Energy of MO: 7 unocc 1.376577e-01 3.745888e+00
Energy of MO: 8 unocc 1.425368e-01 3.878655e+00
Energy of MO: 9 unocc 1.581580e-01 4.303733e+00
Energy of MO: 10 unocc 1.722615e-01 4.687511e+00
Energy of MO: 11 unocc 1.780244e-01 4.844330e+00
Energy of MO: 12 unocc 2.129567e-01 5.794894e+00
Energy of MO: 13 unocc 2.198782e-01 5.983239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255203e+01 -3.415609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207380e+01 6.006635e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736798e-02 -1.717367e+01
Elapsed time(omp) for the SCF = 0.086234[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.114417[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10)
Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8)
Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9)
Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10)
Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9)
Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7)
Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9)
Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11)
Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7)
Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9)
Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11)
Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10)
Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11)
Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12)
Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12)
Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13)
Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13)
Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13)
Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12)
Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9)
Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9)
Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7)
Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8)
Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7)
Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8)
Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10)
Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11)
Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10)
Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11)
Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13)
Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13)
Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12)
Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12)
Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7)
Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8)
Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9)
Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10)
Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11)
Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13)
Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12)
Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9)
Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7)
Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8)
Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10)
Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11)
Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13)
Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02
Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02
Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01
Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01
Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02
Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02
Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02
Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01
Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02
Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01
Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02
Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02
Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02
Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01
Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01
Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02
Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01
Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01
Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02
Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01
Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01
Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01
Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02
Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01
Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01
Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01
Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01
Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01
Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01
Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01
Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01
Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01
Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02
Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01
Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01
Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01
Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01
Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01
Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01
Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01
Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01
Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01
Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01
Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01
Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01
Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01
Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01
Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01
Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02
Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02
Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01
Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01
Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01
Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01
Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02
Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02
Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02
Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02
Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02
Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02
Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01
Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01
Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02
Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02
Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02
Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01
Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01
Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01
Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01
Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01
Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02
Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01
Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01
Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01
Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02
Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01
Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01
Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02
Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02
Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02
Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02
Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01
Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01
Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01
Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01
Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01
Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01
Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01
Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01
Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01
Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01
Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01
Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01
Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01
Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01
Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01
Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01
Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01
Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00
Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00
Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00
Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00
Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00
Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00
Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00
Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01
Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00
Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00
Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00
Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02
Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02
Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02
Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01
Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00
Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00
Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00
Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02
Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02
Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02
Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02
Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02
Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02
Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02
Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01
Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01
Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00
Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01
Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01
Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01
Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00
Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00
Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02
Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02
Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02
Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01
Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01
Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01
Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00
Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00
Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01
Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01
Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02
Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02
Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00
Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02
Elapsed time(omp) for the CIS = 0.142660[s].
********** DONE: MNDO-CIS **********
Summary for memory usage:
Max Heap: 0.299200[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.22[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.235656[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_am1_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000022353 12423226372 020751 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 16
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 4 | active_vir | 4 | nstates | 4 | max_iter | 200 |
max_dim | 16 | norm_tol | 0.000001 | cis_end | geometry | c | 0.647389 | 0.820131 | 0.000000 |
h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1.004062 |
1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 | geometry_end |
********** DONE: Parse input ***********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 2.123831e-01 0.000000e+00
SCF iter 2 1.076204e-01 4.424231e-01
SCF iter 3 5.342867e-02 2.916639e-01
SCF iter 4 2.652792e-02 1.660219e-01
SCF iter 5 1.317585e-02 8.544023e-02
SCF iter 6 6.147764e-05 4.286587e-02 on
SCF iter 7 1.804416e-05 1.947444e-04 on
SCF iter 8 2.118178e-06 5.644136e-05 on
SCF iter 9 4.426626e-07 5.182494e-06 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.091021e+00 -2.968843e+01
Energy of MO: 1 occ -5.045929e-01 -1.373078e+01
Energy of MO: 2 occ -4.968724e-01 -1.352070e+01
Energy of MO: 3 occ -4.882242e-01 -1.328536e+01
Energy of MO: 4 unocc 1.720066e-01 4.680574e+00
Energy of MO: 5 unocc 1.771610e-01 4.820834e+00
Energy of MO: 6 unocc 1.811844e-01 4.930319e+00
Energy of MO: 7 unocc 2.032598e-01 5.531026e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.727781e+00 -1.830737e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.568633e+00 2.059546e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02
Elapsed time(omp) for the SCF = 0.016911[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.001301[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 4.321958e-02
2-th excited: norm of the residual = 1.101564e-02
3-th excited: norm of the residual = 3.538228e-02
4-th excited: norm of the residual = 3.703304e-02
Davidson iter=1
1-th excited: norm of the residual = 2.942029e-02
2-th excited: norm of the residual = 4.855321e-02
3-th excited: norm of the residual = 4.690502e-02
4-th excited: norm of the residual = 3.156533e-02
Davidson iter=2
1-th excited: norm of the residual = 5.640739e-03
2-th excited: norm of the residual = 1.955679e-02
3-th excited: norm of the residual = 1.793265e-02
4-th excited: norm of the residual = 2.637226e-02
Davidson iter=3
1-th excited: norm of the residual = 4.898059e-16
2-th excited: norm of the residual = 4.439282e-16
3-th excited: norm of the residual = 4.426131e-16
4-th excited: norm of the residual = 4.708973e-16
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4)
Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7)
Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7)
Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01
Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01
Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00
Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00
Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01
Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01
Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00
Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00
Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01
Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00
Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00
Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00
Elapsed time(omp) for the CIS = 0.003603[s].
********** DONE: AM1-CIS **********
Summary for memory usage:
Max Heap: 0.085976[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.01[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0220261[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_zindos_directCIS_singlet.dat 0000644 0001750 0001750 00000617716 12423226372 021345 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:34 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: yes
All transition dipole moments: yes
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 | exciton_energies | yes |
all_transition_dipole_moments | yes | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 2.741780e-01 0.000000e+00
SCF iter 2 4.569075e-02 1.064054e+00
SCF iter 3 7.467930e-03 1.927365e-01
SCF iter 4 1.274162e-03 3.256320e-02
SCF iter 5 2.123605e-04 5.368905e-03
SCF iter 6 5.296219e-06 1.000246e-03 on
SCF iter 7 8.566534e-07 2.705103e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.391346e+00 -3.786076e+01
Energy of MO: 1 occ -9.531654e-01 -2.593716e+01
Energy of MO: 2 occ -6.906617e-01 -1.879401e+01
Energy of MO: 3 occ -6.837851e-01 -1.860689e+01
Energy of MO: 4 occ -5.644350e-01 -1.535918e+01
Energy of MO: 5 occ -4.972510e-01 -1.353100e+01
Energy of MO: 6 occ -4.889483e-01 -1.330507e+01
Energy of MO: 7 unocc 1.401040e-01 3.812454e+00
Energy of MO: 8 unocc 1.649796e-01 4.489360e+00
Energy of MO: 9 unocc 2.515771e-01 6.845815e+00
Energy of MO: 10 unocc 2.568032e-01 6.988027e+00
Energy of MO: 11 unocc 2.621120e-01 7.132488e+00
Energy of MO: 12 unocc 2.639601e-01 7.182778e+00
Energy of MO: 13 unocc 3.422138e-01 9.312185e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.340728e+00 -1.453298e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.671333e+01 7.269124e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
Elapsed time(omp) for the SCF = 0.027922[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.012498[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8)
Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12)
Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11)
Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9)
Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12)
Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10)
Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11)
Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11)
Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9)
Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10)
Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11)
Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12)
Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13)
Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12)
Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13)
Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7)
Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7)
Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8)
Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8)
Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13)
Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9)
Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11)
Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9)
Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12)
Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10)
Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11)
Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11)
Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13)
Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13)
Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13)
Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7)
Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8)
Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9)
Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10)
Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11)
Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12)
Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13)
Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7)
Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8)
Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9)
Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10)
Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12)
Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11)
Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01
Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01
Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01
Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01
Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01
Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01
Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01
Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00
Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01
Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01
Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00
Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00
Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01
Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01
Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00
Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01
Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01
Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01
Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02
Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01
Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01
Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01
Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01
Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01
Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01
Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01
Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01
Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01
Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01
Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01
Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00
Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01
Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01
Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01
Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01
Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01
Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01
Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00
Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00
Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00
Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01
Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01
Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01
Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01
Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01
Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00
Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01
Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01
Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01
Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01
Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01
Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01
Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01
Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01
Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01
Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00
Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01
Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02
Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00
Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00
Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01
Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01
Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00
Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01
Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01
Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01
Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02
Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01
Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01
Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01
Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01
Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01
Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01
Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01
Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01
Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01
Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01
Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01
Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00
Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01
Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01
Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01
Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01
Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01
Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01
Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00
Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00
Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00
Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01
Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01
Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01
Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01
Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01
Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00
Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01
Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01
Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00
Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00
Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02
Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02
Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00
Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01
Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02
Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03
Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01
Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01
Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00
Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00
Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00
Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01
Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01
Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01
Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01
Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00
Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01
Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00
Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02
Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02
Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00
Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00
Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00
Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01
Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01
Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00
Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00
Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00
Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01
Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01
Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02
Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03
Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00
Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02
Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01
Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01
Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01
Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01
Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01
Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01
Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00
Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01
Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02
Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01
Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02
Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01
Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01
Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03
Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02
Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03
Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03
Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03
Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02
Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02
Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02
Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01
Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03
Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02
Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02
Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02
Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02
Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03
Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03
Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02
Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03
Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03
Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03
Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03
Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02
Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03
Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04
Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02
Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02
Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02
Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02
Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03
Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02
Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03
Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03
Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04
Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03
Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03
Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03
Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02
Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02
Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03
Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03
Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04
Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03
Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04
Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02
Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03
Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03
Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04
Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04
Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04
Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02
Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03
Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02
Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03
Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02
Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01
Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02
Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02
Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03
Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02
Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03
Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03
Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02
Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02
Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03
Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02
Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02
Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04
Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03
Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03
Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02
Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03
Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03
Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03
Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02
Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02
Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02
Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03
Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02
Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03
Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03
Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03
Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02
Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03
Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03
Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03
Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02
Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02
Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03
Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03
Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03
Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03
Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03
Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02
Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02
Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04
Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03
Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03
Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03
Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02
Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02
Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03
Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02
Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02
Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01
Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02
Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02
Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02
Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03
Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03
Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02
Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02
Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03
Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02
Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03
Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02
Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04
Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04
Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02
Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02
Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02
Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02
Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03
Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02
Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03
Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02
Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03
Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03
Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03
Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03
Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02
Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02
Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04
Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03
Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03
Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03
Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03
Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02
Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02
Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03
Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04
Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04
Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03
Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03
Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02
Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03
Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02
Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02
Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01
Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02
Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02
Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02
Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02
Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03
Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02
Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03
Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02
Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02
Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03
Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02
Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03
Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02
Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02
Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03
Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03
Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03
Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03
Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02
Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03
Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02
Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03
Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03
Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02
Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03
Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02
Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03
Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03
Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02
Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02
Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04
Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02
Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03
Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03
Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03
Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02
Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02
Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03
Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03
Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03
Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03
Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03
Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03
Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02
Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02
Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02
Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03
Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04
Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03
Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02
Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03
Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02
Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02
Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04
Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03
Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04
Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03
Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02
Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03
Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04
Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02
Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03
Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03
Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03
Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02
Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03
Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03
Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02
Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03
Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03
Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03
Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04
Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03
Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03
Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04
Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04
Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03
Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05
Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05
Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04
Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04
Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03
Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03
Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02
Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02
Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02
Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01
Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02
Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01
Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01
Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02
Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02
Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02
Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02
Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01
Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02
Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03
Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03
Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03
Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02
Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02
Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03
Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03
Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02
Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02
Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03
Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03
Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02
Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03
Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03
Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02
Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02
Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02
Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03
Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03
Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03
Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03
Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03
Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02
Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02
Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03
Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03
Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03
Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03
Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02
Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01
Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02
Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01
Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02
Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01
Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02
Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02
Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02
Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02
Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02
Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01
Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02
Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02
Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02
Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03
Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02
Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03
Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02
Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02
Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01
Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03
Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02
Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03
Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02
Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03
Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03
Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03
Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03
Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03
Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03
Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02
Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03
Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03
Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03
Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03
Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03
Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03
Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03
Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03
Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03
Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03
Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03
Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02
Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01
Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01
Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01
Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02
Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02
Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02
Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02
Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02
Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02
Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02
Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02
Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02
Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03
Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02
Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03
Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03
Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01
Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02
Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02
Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01
Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02
Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02
Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02
Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03
Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03
Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03
Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03
Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03
Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02
Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03
Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03
Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03
Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03
Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03
Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03
Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03
Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03
Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04
Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03
Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04
Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02
Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01
Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01
Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01
Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01
Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02
Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02
Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01
Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02
Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01
Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01
Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03
Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02
Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03
Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02
Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02
Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02
Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03
Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02
Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02
Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02
Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03
Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02
Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03
Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02
Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02
Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02
Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02
Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03
Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03
Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02
Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02
Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02
Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02
Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02
Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03
Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04
Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03
Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03
Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02
Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01
Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01
Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02
Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02
Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01
Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02
Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02
Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01
Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01
Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02
Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02
Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03
Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02
Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02
Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03
Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02
Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02
Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02
Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02
Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02
Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02
Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02
Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03
Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03
Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03
Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02
Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03
Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03
Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03
Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03
Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03
Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02
Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03
Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03
Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03
Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03
Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04
Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03
Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03
Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02
Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01
Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02
Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02
Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01
Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01
Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02
Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01
Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02
Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02
Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02
Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02
Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02
Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02
Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02
Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02
Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02
Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02
Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01
Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02
Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02
Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02
Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02
Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02
Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02
Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02
Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03
Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04
Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02
Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02
Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02
Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03
Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02
Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03
Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04
Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03
Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03
Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03
Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02
Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01
Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02
Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02
Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02
Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02
Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02
Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03
Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02
Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02
Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01
Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02
Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02
Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01
Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02
Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02
Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01
Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03
Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02
Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02
Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02
Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04
Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02
Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02
Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02
Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02
Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03
Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03
Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03
Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03
Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03
Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03
Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02
Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03
Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03
Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03
Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03
Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01
Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02
Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01
Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01
Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01
Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01
Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02
Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02
Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02
Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03
Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02
Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02
Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03
Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03
Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02
Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02
Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02
Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03
Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02
Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03
Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02
Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02
Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01
Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02
Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02
Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03
Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03
Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02
Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02
Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02
Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02
Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04
Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03
Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03
Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04
Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03
Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01
Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01
Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01
Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01
Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01
Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02
Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03
Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02
Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03
Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03
Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02
Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02
Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03
Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02
Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02
Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02
Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03
Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02
Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02
Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02
Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03
Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02
Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02
Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02
Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03
Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03
Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02
Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02
Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02
Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02
Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03
Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03
Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03
Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04
Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03
Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01
Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01
Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01
Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02
Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02
Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02
Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03
Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01
Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02
Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02
Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02
Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03
Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03
Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03
Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02
Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02
Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03
Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02
Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03
Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03
Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03
Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03
Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02
Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03
Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03
Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03
Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03
Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03
Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03
Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03
Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03
Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03
Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04
Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03
Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01
Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01
Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02
Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01
Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03
Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02
Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02
Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01
Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01
Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03
Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03
Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02
Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03
Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02
Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03
Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02
Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03
Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03
Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02
Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02
Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02
Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03
Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03
Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02
Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02
Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02
Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02
Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03
Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04
Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03
Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03
Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03
Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02
Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02
Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01
Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02
Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03
Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02
Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03
Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02
Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02
Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02
Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03
Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03
Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02
Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02
Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03
Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03
Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03
Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02
Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03
Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02
Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02
Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03
Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03
Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02
Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02
Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03
Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02
Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02
Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04
Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04
Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03
Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03
Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03
Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02
Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02
Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02
Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03
Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01
Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02
Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03
Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02
Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02
Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02
Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02
Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03
Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02
Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02
Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02
Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03
Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03
Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03
Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03
Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02
Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02
Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04
Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03
Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03
Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03
Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03
Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02
Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03
Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03
Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04
Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03
Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01
Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02
Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02
Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03
Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02
Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01
Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03
Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03
Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02
Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03
Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02
Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02
Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02
Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03
Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02
Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02
Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02
Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02
Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03
Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04
Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02
Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03
Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02
Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02
Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02
Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03
Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04
Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04
Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03
Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03
Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03
Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02
Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03
Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02
Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02
Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02
Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03
Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02
Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02
Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02
Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03
Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02
Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03
Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02
Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02
Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02
Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03
Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03
Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03
Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02
Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03
Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03
Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03
Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03
Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04
Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03
Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03
Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03
Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03
Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03
Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02
Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03
Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03
Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02
Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02
Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02
Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02
Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03
Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02
Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03
Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02
Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04
Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03
Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04
Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03
Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02
Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02
Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03
Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03
Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04
Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04
Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04
Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03
Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02
Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03
Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04
Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04
Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04
Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02
Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02
Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03
Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02
Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02
Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03
Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02
Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03
Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03
Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03
Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02
Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02
Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03
Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03
Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03
Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04
Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02
Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02
Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03
Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04
Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03
Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03
Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03
Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02
Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02
Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04
Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03
Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02
Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02
Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02
Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03
Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02
Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02
Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02
Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03
Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04
Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03
Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03
Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04
Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04
Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02
Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02
Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04
Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03
Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04
Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04
Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04
Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02
Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02
Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04
Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03
Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04
Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02
Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02
Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03
Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01
Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02
Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02
Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02
Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02
Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03
Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03
Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02
Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03
Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02
Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02
Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03
Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02
Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02
Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03
Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03
Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03
Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03
Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03
Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02
Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02
Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03
Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02
Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02
Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01
Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01
Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01
Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02
Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01
Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01
Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01
Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01
Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01
Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01
Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03
Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03
Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02
Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02
Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02
Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02
Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02
Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03
Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03
Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03
Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03
Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02
Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01
Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02
Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01
Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02
Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01
Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02
Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02
Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02
Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02
Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02
Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02
Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03
Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02
Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03
Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03
Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03
Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03
Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03
Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04
Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03
Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03
Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03
Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03
Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01
Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01
Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02
Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01
Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02
Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02
Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03
Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02
Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02
Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02
Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02
Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02
Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03
Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03
Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03
Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03
Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03
Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03
Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03
Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03
Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03
Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03
Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01
Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01
Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01
Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01
Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02
Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02
Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01
Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01
Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01
Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02
Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02
Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02
Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02
Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02
Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02
Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02
Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03
Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03
Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02
Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03
Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02
Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01
Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01
Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01
Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02
Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02
Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02
Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02
Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02
Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03
Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02
Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02
Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02
Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02
Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02
Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02
Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03
Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02
Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03
Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03
Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03
Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02
Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01
Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02
Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01
Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01
Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02
Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01
Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02
Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03
Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03
Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03
Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02
Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02
Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02
Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03
Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03
Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03
Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02
Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02
Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02
Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02
Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02
Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02
Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02
Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02
Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02
Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02
Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03
Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03
Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02
Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03
Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03
Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03
Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03
Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04
Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04
Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03
Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02
Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02
Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01
Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02
Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01
Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03
Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03
Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02
Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03
Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03
Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02
Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02
Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03
Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03
Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03
Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03
Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02
Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03
Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01
Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03
Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02
Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02
Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02
Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03
Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03
Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04
Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02
Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03
Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04
Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04
Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04
Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04
Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03
Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01
Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02
Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02
Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03
Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03
Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02
Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03
Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03
Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02
Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03
Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04
Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04
Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03
Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04
Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02
Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01
Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02
Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03
Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03
Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02
Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03
Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02
Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02
Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02
Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03
Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03
Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03
Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03
Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02
Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01
Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03
Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03
Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02
Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03
Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02
Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02
Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03
Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03
Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04
Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03
Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03
Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02
Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02
Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03
Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02
Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02
Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02
Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02
Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02
Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03
Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03
Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03
Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03
Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03
Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03
Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02
Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03
Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02
Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04
Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03
Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03
Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03
Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03
Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03
Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03
Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02
Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02
Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03
Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04
Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04
Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02
Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03
Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03
Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04
Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04
Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01
Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02
Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03
Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04
Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03
Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03
Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02
Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02
Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04
Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02
Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03
Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04
Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04
Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04
Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03
Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02
Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03
Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02
Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03
Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04
Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03
Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03
Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03
Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03
Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03
Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03
Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03
Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02
Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03
Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02
Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04
Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04
Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04
Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04
Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04
Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00
Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01
Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02
Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03
Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01
Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01
Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03
Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01
Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02
Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03
Free exciton (Ef) and exciton binding (Eb) energies:
| i-th | Ef[a.u.] | Ef[eV] | Eb[a.u.] | Eb[eV] |
Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00
Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00
Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00
Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00
Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00
Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00
Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00
Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00
Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00
Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00
Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00
Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00
Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00
Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00
Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00
Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00
Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00
Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00
Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00
Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00
Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00
Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00
Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00
Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00
Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00
Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00
Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00
Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00
Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00
Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00
Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00
Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00
Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00
Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00
Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00
Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00
Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00
Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00
Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00
Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00
Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00
Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00
Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00
Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00
Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00
Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00
Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00
Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00
Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00
Elapsed time(omp) for the CIS = 0.093217[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.164428[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.14[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.127784[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_opt_bfgs.in 0000644 0001750 0001750 00000001107 12423226372 017455 0 ustar mbanck mbanck // example of the input file
THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
OPTIMIZATION
method bfgs
total_steps 50
electronic_state 0
max_gradient 0.00045
rms_gradient 0.00030
OPTIMIZATION_END
// methylene-3
GEOMETRY
C -0.1000 0.1000 0.0000
C 1.6938 0.0000 -0.1000
H -0.381 1.1411 0.0000
H -0.2681 -0.5205 -0.9016
H -0.3681 -0.4725 0.8016
H 1.9519 0.5200 -0.9007
H 1.8519 0.5300 0.8007
H 1.7519 -1.0401 -0.1000
GEOMETRY_END
molds-0.3.1/test/FNC1_rot120.dat 0000644 0001750 0001750 00000027230 12423226372 015357 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 40
Total number of valence AOs: 117
Total number of valence electrons: 116
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.028286e-01 1.180306e+01 3.086943e+00 1.602500e-01 6.245910e+00 1.633540e+00
Atom coordinates: 1 C 1.465691e+00 9.604061e+00 3.979990e+00 7.756100e-01 5.082250e+00 2.106120e+00
Atom coordinates: 2 C 2.296943e+00 7.813394e+00 2.229386e+00 1.215490e+00 4.134670e+00 1.179740e+00
Atom coordinates: 3 C 2.005018e+00 8.223880e+00 -3.844837e-01 1.061010e+00 4.351890e+00 -2.034600e-01
Atom coordinates: 4 C 8.261694e-01 1.039744e+01 -1.262035e+00 4.371900e-01 5.502090e+00 -6.678400e-01
Atom coordinates: 5 C -3.106710e-02 1.218932e+01 4.887399e-01 -1.644000e-02 6.450310e+00 2.586300e-01
Atom coordinates: 6 C 3.549699e+00 5.376441e+00 2.591098e+00 1.878420e+00 2.845090e+00 1.371150e+00
Atom coordinates: 7 C 4.232174e+00 4.083094e+00 4.786582e+00 2.239570e+00 2.160680e+00 2.532950e+00
Atom coordinates: 8 C 5.544286e+00 1.812758e+00 4.563953e+00 2.933910e+00 9.592700e-01 2.415140e+00
Atom coordinates: 9 C 6.211379e+00 8.075367e-01 2.186262e+00 3.286920e+00 4.273300e-01 1.156920e+00
Atom coordinates: 10 C 5.404050e+00 2.078812e+00 -1.483435e-02 2.859700e+00 1.100060e+00 -7.850000e-03
Atom coordinates: 11 C 4.087100e+00 4.333841e+00 2.026920e-01 2.162800e+00 2.293370e+00 1.072600e-01
Atom coordinates: 12 C 3.157543e+00 6.066663e+00 -1.899024e+00 1.670900e+00 3.210340e+00 -1.004920e+00
Atom coordinates: 13 C 1.206893e+00 4.764945e+00 -3.624306e+00 6.386600e-01 2.521500e+00 -1.917900e+00
Atom coordinates: 14 C 5.394828e+00 7.021788e+00 -3.506330e+00 2.854820e+00 3.715770e+00 -1.855470e+00
Atom coordinates: 15 C 7.899320e+00 -1.415178e+00 2.053509e+00 4.180140e+00 -7.488800e-01 1.086670e+00
Atom coordinates: 16 C 9.740669e+00 -1.806238e+00 3.869838e+00 5.154540e+00 -9.558200e-01 2.047830e+00
Atom coordinates: 17 C 1.150462e+01 -3.842512e+00 3.789903e+00 6.087980e+00 -2.033370e+00 2.005530e+00
Atom coordinates: 18 C 1.151939e+01 -5.563165e+00 1.852839e+00 6.095800e+00 -2.943900e+00 9.804800e-01
Atom coordinates: 19 C 9.659600e+00 -5.284940e+00 -6.532783e-02 5.111640e+00 -2.796670e+00 -3.457000e-02
Atom coordinates: 20 C 7.834767e+00 -3.232320e+00 2.912068e-02 4.145980e+00 -1.710470e+00 1.541000e-02
Atom coordinates: 21 N 6.183505e+00 -3.290920e+00 -1.887099e+00 3.272170e+00 -1.741480e+00 -9.986100e-01
Atom coordinates: 22 N 9.355448e+00 -6.831341e+00 -2.043304e+00 4.950690e+00 -3.614990e+00 -1.081270e+00
Atom coordinates: 23 S 6.911673e+00 -5.762134e+00 -3.616501e+00 3.657500e+00 -3.049190e+00 -1.913770e+00
Atom coordinates: 24 H -3.618637e-01 1.321792e+01 4.419106e+00 -1.914900e-01 6.994620e+00 2.338490e+00
Atom coordinates: 25 H 1.703947e+00 9.292199e+00 5.996460e+00 9.016900e-01 4.917220e+00 3.173190e+00
Atom coordinates: 26 H -9.670485e-01 1.389219e+01 -1.737603e-01 -5.117400e-01 7.351430e+00 -9.195000e-02
Atom coordinates: 27 H 5.673903e-01 1.070847e+01 -3.276143e+00 3.002500e-01 5.666680e+00 -1.733660e+00
Atom coordinates: 28 H 3.763900e+00 4.831501e+00 6.641329e+00 1.991770e+00 2.556720e+00 3.514440e+00
Atom coordinates: 29 H 6.069989e+00 7.844631e-01 6.259982e+00 3.212100e+00 4.151200e-01 3.312640e+00
Atom coordinates: 30 H 9.909403e+00 -4.505863e-01 5.399571e+00 5.243830e+00 -2.384400e-01 2.857330e+00
Atom coordinates: 31 H 1.289373e+01 -3.984941e+00 5.295164e+00 6.823070e+00 -2.108740e+00 2.802080e+00
Atom coordinates: 32 H 1.286527e+01 -7.103254e+00 1.750945e+00 6.808010e+00 -3.758880e+00 9.265600e-01
Atom coordinates: 33 H 5.864841e+00 1.313605e+00 -1.858092e+00 3.103540e+00 6.951300e-01 -9.832600e-01
Atom coordinates: 34 H -4.456919e-01 4.142960e+00 -2.552718e+00 -2.358500e-01 2.192360e+00 -1.350840e+00
Atom coordinates: 35 H 2.064394e+00 3.121166e+00 -4.551292e+00 1.092430e+00 1.651650e+00 -2.408440e+00
Atom coordinates: 36 H 6.814730e+00 7.950569e+00 -2.319525e+00 3.606200e+00 4.207260e+00 -1.227440e+00
Atom coordinates: 37 H 4.725430e+00 8.377799e+00 -4.923852e+00 2.500590e+00 4.433340e+00 -2.605590e+00
Atom coordinates: 38 H 6.290350e+00 5.433057e+00 -4.491520e+00 3.328710e+00 2.875050e+00 -2.376810e+00
Atom coordinates: 39 H 5.749870e-01 6.085580e+00 -5.092529e+00 3.042700e-01 3.220350e+00 -2.694850e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 5.355890e+00 1.995175e+00 4.118891e-01 2.834215e+00 1.055801e+00 2.179623e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 5.355914e+00 1.995071e+00 4.118603e-01 2.834228e+00 1.055746e+00 2.179471e-01
SCF conditions:
Max iterations: 100
RMS density: 1.000000e-08
Damping threshold: 1.000000e+00
Damping weight: 8.000000e-01
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-02
DIIS ending error: 1.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
rotate | type | axis | axis | 0.4628049 | -0.8838772 | -0.06762147 | angle | 120 | rotate_end |
geometry | c | 0.16025 | 6.24591 | 1.63354 | c | 0.77561 | 5.08225 | 2.10612 | c |
1.21549 | 4.13467 | 1.17974 | c | 1.06101 | 4.35189 | -0.20346 | c | 0.43719 | 5.50209 |
-0.66784 | c | -0.01644 | 6.45031 | 0.25863 | c | 1.87842 | 2.84509 | 1.37115 | c |
2.23957 | 2.16068 | 2.53295 | c | 2.93391 | 0.95927 | 2.41514 | c | 3.28692 | 0.42733 |
1.15692 | c | 2.85970 | 1.10006 | -0.00785 | c | 2.16280 | 2.29337 | 0.10726 | c |
1.67090 | 3.21034 | -1.00492 | c | 0.63866 | 2.52150 | -1.91790 | c | 2.85482 | 3.71577 |
-1.85547 | c | 4.18014 | -0.74888 | 1.08667 | c | 5.15454 | -0.95582 | 2.04783 | c |
6.08798 | -2.03337 | 2.00553 | c | 6.09580 | -2.94390 | 0.98048 | c | 5.11164 | -2.79667 |
-0.03457 | c | 4.14598 | -1.71047 | 0.01541 | n | 3.27217 | -1.74148 | -0.99861 | n |
4.95069 | -3.61499 | -1.08127 | s | 3.65750 | -3.04919 | -1.91377 | h | -0.19149 | 6.99462 |
2.33849 | h | 0.90169 | 4.91722 | 3.17319 | h | -0.51174 | 7.35143 | -0.09195 | h |
0.30025 | 5.66668 | -1.73366 | h | 1.99177 | 2.55672 | 3.51444 | h | 3.21210 | 0.41512 |
3.31264 | h | 5.24383 | -0.23844 | 2.85733 | h | 6.82307 | -2.10874 | 2.80208 | h |
6.80801 | -3.75888 | 0.92656 | h | 3.10354 | 0.69513 | -0.98326 | h | -0.23585 | 2.19236 |
-1.35084 | h | 1.09243 | 1.65165 | -2.40844 | h | 3.60620 | 4.20726 | -1.22744 | h |
2.50059 | 4.43334 | -2.60559 | h | 3.32871 | 2.87505 | -2.37681 | h | 0.30427 | 3.22035 |
-2.69485 | geometry_end |
********** DONE: Parse input ***********
********** START: Rotate molecule **********
Rotating Type: Axis
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Rotating Origin: 5.355890e+00 1.995175e+00 4.118891e-01 2.834215e+00 1.055801e+00 2.179623e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Rotating Axis: 8.745745e-01 -1.670286e+00 -1.277861e-01 4.628049e-01 -8.838772e-01 -6.762147e-02
Rotating Angle [degree]: 1.200000e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.357955e+00 1.114879e+01 2.723213e-01 -7.185988e-01 5.899688e+00 1.441062e-01
Atom coordinates: 1 C -1.070778e+00 8.611885e+00 -4.110496e-01 -5.666312e-01 4.557213e+00 -2.175181e-01
Atom coordinates: 2 C 1.196738e+00 7.394775e+00 1.712739e-01 6.332863e-01 3.913146e+00 9.063426e-02
Atom coordinates: 3 C 3.144593e+00 8.680081e+00 1.451852e+00 1.664047e+00 4.593301e+00 7.682869e-01
Atom coordinates: 4 C 2.861802e+00 1.120583e+01 2.103619e+00 1.514400e+00 5.929867e+00 1.113187e+00
Atom coordinates: 5 C 5.981208e-01 1.244116e+01 1.503135e+00 3.165119e-01 6.583578e+00 7.954249e-01
Atom coordinates: 6 C 2.031579e+00 4.802894e+00 -3.021894e-01 1.075065e+00 2.541582e+00 -1.599117e-01
Atom coordinates: 7 C 8.438399e-01 2.792100e+00 -1.528831e+00 4.465408e-01 1.477515e+00 -8.090225e-01
Atom coordinates: 8 C 2.050316e+00 4.540813e-01 -1.589765e+00 1.084981e+00 2.402895e-01 -8.412675e-01
Atom coordinates: 9 C 4.420670e+00 7.013702e-02 -4.309262e-01 2.339318e+00 3.711491e-02 -2.280363e-01
Atom coordinates: 10 C 5.647533e+00 2.151770e+00 6.979480e-01 2.988546e+00 1.138668e+00 3.693382e-01
Atom coordinates: 11 C 4.454562e+00 4.484344e+00 7.504151e-01 2.357253e+00 2.373012e+00 3.971025e-01
Atom coordinates: 12 C 5.366359e+00 6.927305e+00 1.968826e+00 2.839755e+00 3.665772e+00 1.041858e+00
Atom coordinates: 13 C 7.839095e+00 7.900692e+00 7.796238e-01 4.148271e+00 4.180866e+00 4.125591e-01
Atom coordinates: 14 C 5.742174e+00 6.565317e+00 4.837426e+00 3.038628e+00 3.474216e+00 2.559856e+00
Atom coordinates: 15 C 5.460533e+00 -2.516467e+00 -2.427863e-01 2.889589e+00 -1.331657e+00 -1.284770e-01
Atom coordinates: 16 C 3.872910e+00 -4.582023e+00 -7.249480e-03 2.049456e+00 -2.424702e+00 -3.836259e-03
Atom coordinates: 17 C 4.752800e+00 -7.110886e+00 3.008950e-01 2.515073e+00 -3.762919e+00 1.592268e-01
Atom coordinates: 18 C 7.278854e+00 -7.674142e+00 4.228570e-01 3.851803e+00 -4.060981e+00 2.237663e-01
Atom coordinates: 19 C 9.015133e+00 -5.640312e+00 1.689475e-01 4.770603e+00 -2.984724e+00 8.940316e-02
Atom coordinates: 20 C 8.125262e+00 -3.064056e+00 -1.820853e-01 4.299703e+00 -1.621429e+00 -9.635536e-02
Atom coordinates: 21 N 1.000964e+01 -1.397296e+00 -4.523186e-01 5.296873e+00 -7.394169e-01 -2.393567e-01
Atom coordinates: 22 N 1.153471e+01 -5.859395e+00 1.673918e-01 6.103904e+00 -3.100658e+00 8.857990e-02
Atom coordinates: 23 S 1.265608e+01 -3.008945e+00 -2.882963e-01 6.697308e+00 -1.592265e+00 -1.525598e-01
Atom coordinates: 24 H -3.106707e+00 1.213166e+01 -1.682924e-01 -1.643999e+00 6.419796e+00 -8.905651e-02
Atom coordinates: 25 H -2.578453e+00 7.614794e+00 -1.387216e+00 -1.364458e+00 4.029575e+00 -7.340831e-01
Atom coordinates: 26 H 3.584667e-01 1.442051e+01 1.992503e+00 1.896924e-01 7.631004e+00 1.054387e+00
Atom coordinates: 27 H 4.371687e+00 1.221542e+01 3.063467e+00 2.313397e+00 6.464120e+00 1.621117e+00
Atom coordinates: 28 H -9.946646e-01 3.032577e+00 -2.412886e+00 -5.263538e-01 1.604771e+00 -1.276844e+00
Atom coordinates: 29 H 1.149241e+00 -1.117856e+00 -2.552752e+00 6.081519e-01 -5.915440e-01 -1.350858e+00
Atom coordinates: 30 H 1.847564e+00 -4.260605e+00 2.449966e-02 9.776886e-01 -2.254615e+00 1.296466e-02
Atom coordinates: 31 H 3.360713e+00 -8.608641e+00 4.868393e-01 1.778413e+00 -4.555496e+00 2.576243e-01
Atom coordinates: 32 H 7.975899e+00 -9.581803e+00 6.848004e-01 4.220664e+00 -5.070471e+00 3.623807e-01
Atom coordinates: 33 H 7.487365e+00 1.901461e+00 1.562721e+00 3.962143e+00 1.006210e+00 8.269563e-01
Atom coordinates: 34 H 7.609100e+00 8.260179e+00 -1.241285e+00 4.026562e+00 4.371099e+00 -6.568597e-01
Atom coordinates: 35 H 9.351282e+00 6.508361e+00 1.046689e+00 4.948485e+00 3.444076e+00 5.538841e-01
Atom coordinates: 36 H 4.008745e+00 5.865660e+00 5.727913e+00 2.121336e+00 3.103974e+00 3.031081e+00
Atom coordinates: 37 H 6.260777e+00 8.367362e+00 5.720552e+00 3.313060e+00 4.427817e+00 3.027186e+00
Atom coordinates: 38 H 7.264297e+00 5.202524e+00 5.187511e+00 3.844100e+00 2.753057e+00 2.745113e+00
Atom coordinates: 39 H 8.411822e+00 9.669544e+00 1.697341e+00 4.451344e+00 5.116902e+00 8.981943e-01
********** DONE: Rotate molecule ***********
Summary for memory usage:
Max Heap: 0.001968[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.02[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.017514[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_vdw.dat 0000644 0001750 0001750 00000013514 12423226372 015762 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:58 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: yes
vdW corr. scaling factor (s6): 0.880000
vdW corr. damping factor (d): 20.000000
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | vdw | yes |
vdw_s6 | 0.88 | vdw_d | 20 | scf_end | geometry | c | 0.0000 | 0.0200 | 0.0000 |
c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 |
-0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 |
h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212780e+01 -3.300168e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.839038e-03 -5.004318e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.053229[s].
********** DONE: PM3-SCF **********
Summary for memory usage:
Max Heap: 0.214472[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.05[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0559001[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_mndo_directCIS_singlet_force.in 0000644 0001750 0001750 00000001377 12423226372 021776 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001364 12423226372 020713 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_am1_davidsonCIS_singlet_force.dat 0000644 0001750 0001750 00000213227 12423226372 022215 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:4 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | yes |
active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 | max_dim | 49 |
norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.608138e-01 0.000000e+00
SCF iter 2 7.616859e-02 4.486968e-01
SCF iter 3 3.465455e-02 3.048606e-01
SCF iter 4 1.582326e-02 1.511189e-01
SCF iter 5 7.251979e-03 6.936625e-02
SCF iter 6 3.397233e-05 3.152567e-02 on
SCF iter 7 8.153662e-06 1.834498e-04 on
SCF iter 8 3.220457e-06 4.045270e-05 on
SCF iter 9 5.871948e-07 1.421681e-05 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235274e+00 -3.361378e+01
Energy of MO: 1 occ -8.656521e-01 -2.355578e+01
Energy of MO: 2 occ -5.571086e-01 -1.515982e+01
Energy of MO: 3 occ -5.516951e-01 -1.501251e+01
Energy of MO: 4 occ -4.786097e-01 -1.302374e+01
Energy of MO: 5 occ -4.379987e-01 -1.191865e+01
Energy of MO: 6 occ -4.317765e-01 -1.174933e+01
Energy of MO: 7 unocc 1.524682e-01 4.148904e+00
Energy of MO: 8 unocc 1.566514e-01 4.262737e+00
Energy of MO: 9 unocc 1.686441e-01 4.589075e+00
Energy of MO: 10 unocc 1.840915e-01 5.009425e+00
Energy of MO: 11 unocc 1.861133e-01 5.064440e+00
Energy of MO: 12 unocc 1.890158e-01 5.143422e+00
Energy of MO: 13 unocc 1.950754e-01 5.308314e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390661e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193282e+01 5.968271e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
Elapsed time(omp) for the SCF = 0.033429[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.058530[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.283780e-02
2-th excited: norm of the residual = 4.165226e-02
3-th excited: norm of the residual = 4.287079e-02
4-th excited: norm of the residual = 5.207258e-02
Davidson iter=1
1-th excited: norm of the residual = 2.298020e-02
2-th excited: norm of the residual = 2.746071e-02
3-th excited: norm of the residual = 3.277895e-02
4-th excited: norm of the residual = 5.456054e-02
Davidson iter=2
1-th excited: norm of the residual = 5.251344e-03
2-th excited: norm of the residual = 2.033223e-02
3-th excited: norm of the residual = 2.059059e-02
4-th excited: norm of the residual = 1.295864e-02
Davidson iter=3
1-th excited: norm of the residual = 2.391778e-03
2-th excited: norm of the residual = 9.400439e-03
3-th excited: norm of the residual = 1.503652e-02
4-th excited: norm of the residual = 1.277012e-02
Davidson iter=4
1-th excited: norm of the residual = 7.347019e-04
2-th excited: norm of the residual = 2.919523e-03
3-th excited: norm of the residual = 8.032950e-03
4-th excited: norm of the residual = 4.596798e-03
Davidson iter=5
1-th excited: norm of the residual = 1.922117e-04
2-th excited: norm of the residual = 2.444489e-03
3-th excited: norm of the residual = 2.996250e-03
4-th excited: norm of the residual = 3.655221e-03
Davidson iter=6
1-th excited: norm of the residual = 5.996066e-05
2-th excited: norm of the residual = 1.513769e-03
3-th excited: norm of the residual = 1.374035e-03
4-th excited: norm of the residual = 1.362447e-02
Davidson iter=7
1-th excited: norm of the residual = 2.504217e-05
2-th excited: norm of the residual = 9.293813e-04
3-th excited: norm of the residual = 4.670492e-04
4-th excited: norm of the residual = 3.837231e-03
Davidson iter=8
1-th excited: norm of the residual = 4.148626e-06
2-th excited: norm of the residual = 1.239128e-04
3-th excited: norm of the residual = 7.633616e-05
4-th excited: norm of the residual = 5.684257e-04
Davidson iter=9
1-th excited: norm of the residual = 3.988683e-07
2-th excited: norm of the residual = 1.139470e-05
3-th excited: norm of the residual = 1.205332e-05
4-th excited: norm of the residual = 7.077624e-05
Davidson iter=10
1-th excited: norm of the residual = 8.278293e-08
2-th excited: norm of the residual = 1.362456e-06
3-th excited: norm of the residual = 6.655275e-07
4-th excited: norm of the residual = 5.746550e-06
Davidson iter=11
1-th excited: norm of the residual = 7.134310e-08
2-th excited: norm of the residual = 2.452168e-08
3-th excited: norm of the residual = 6.333725e-08
4-th excited: norm of the residual = 2.727155e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11)
Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01
Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01
Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01
Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02
Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01
Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01
Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00
Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00
Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00
Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01
Elapsed time(omp) for the CIS = 0.631268[s].
********** DONE: AM1-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.193282e+01 5.968271e+02
Electronic
(inc. core rep.): -1.216942e+01 -3.311495e+02
Total: -1.216942e+01 -3.311495e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.462488e-06 0.000000e+00
SCF iter 1 4.576960e-07 4.857700e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235266e+00 -3.361357e+01
Energy of MO: 1 occ -8.656442e-01 -2.355557e+01
Energy of MO: 2 occ -5.571048e-01 -1.515971e+01
Energy of MO: 3 occ -5.516919e-01 -1.501242e+01
Energy of MO: 4 occ -4.786106e-01 -1.302376e+01
Energy of MO: 5 occ -4.379944e-01 -1.191853e+01
Energy of MO: 6 occ -4.317727e-01 -1.174923e+01
Energy of MO: 7 unocc 1.524652e-01 4.148823e+00
Energy of MO: 8 unocc 1.566483e-01 4.262651e+00
Energy of MO: 9 unocc 1.686448e-01 4.589094e+00
Energy of MO: 10 unocc 1.840896e-01 5.009374e+00
Energy of MO: 11 unocc 1.861109e-01 5.064377e+00
Energy of MO: 12 unocc 1.890132e-01 5.143352e+00
Energy of MO: 13 unocc 1.950715e-01 5.308208e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390662e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193269e+01 5.968237e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02
Elapsed time(omp) for the SCF = 0.062587[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.096657[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.283719e-02
2-th excited: norm of the residual = 4.165141e-02
3-th excited: norm of the residual = 4.287219e-02
4-th excited: norm of the residual = 5.207060e-02
Davidson iter=1
1-th excited: norm of the residual = 2.297425e-02
2-th excited: norm of the residual = 2.741997e-02
3-th excited: norm of the residual = 3.275977e-02
4-th excited: norm of the residual = 5.462823e-02
Davidson iter=2
1-th excited: norm of the residual = 5.249492e-03
2-th excited: norm of the residual = 2.033369e-02
3-th excited: norm of the residual = 2.059067e-02
4-th excited: norm of the residual = 1.298746e-02
Davidson iter=3
1-th excited: norm of the residual = 2.390774e-03
2-th excited: norm of the residual = 9.356521e-03
3-th excited: norm of the residual = 1.503146e-02
4-th excited: norm of the residual = 1.266758e-02
Davidson iter=4
1-th excited: norm of the residual = 7.342774e-04
2-th excited: norm of the residual = 2.899781e-03
3-th excited: norm of the residual = 8.029720e-03
4-th excited: norm of the residual = 4.562881e-03
Davidson iter=5
1-th excited: norm of the residual = 1.920569e-04
2-th excited: norm of the residual = 2.439469e-03
3-th excited: norm of the residual = 2.995771e-03
4-th excited: norm of the residual = 3.667488e-03
Davidson iter=6
1-th excited: norm of the residual = 5.995007e-05
2-th excited: norm of the residual = 1.514850e-03
3-th excited: norm of the residual = 1.377958e-03
4-th excited: norm of the residual = 1.354063e-02
Davidson iter=7
1-th excited: norm of the residual = 2.505376e-05
2-th excited: norm of the residual = 9.272499e-04
3-th excited: norm of the residual = 4.616711e-04
4-th excited: norm of the residual = 3.792497e-03
Davidson iter=8
1-th excited: norm of the residual = 4.155923e-06
2-th excited: norm of the residual = 1.245138e-04
3-th excited: norm of the residual = 7.515912e-05
4-th excited: norm of the residual = 5.621383e-04
Davidson iter=9
1-th excited: norm of the residual = 3.987085e-07
2-th excited: norm of the residual = 1.136592e-05
3-th excited: norm of the residual = 1.196718e-05
4-th excited: norm of the residual = 7.021336e-05
Davidson iter=10
1-th excited: norm of the residual = 8.169158e-08
2-th excited: norm of the residual = 1.358623e-06
3-th excited: norm of the residual = 6.577104e-07
4-th excited: norm of the residual = 5.679234e-06
Davidson iter=11
1-th excited: norm of the residual = 7.024988e-08
2-th excited: norm of the residual = 2.472438e-08
3-th excited: norm of the residual = 6.054997e-08
4-th excited: norm of the residual = 2.778852e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7)
Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11)
Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11)
Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01
Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01
Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01
Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01
Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02
Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02
Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01
Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01
Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00
Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00
Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00
Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01
Elapsed time(omp) for the CIS = 0.455132[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.923433e-06 1.611861e-04
Core repulsion: 2.193269e+01 5.968237e+02
Electronic
(inc. core rep.): -1.216943e+01 -3.311496e+02
Total: -1.216942e+01 -3.311495e+02
Error: 2.983706e-07 8.119141e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08
Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03
Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04
Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01
Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01
Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01
Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01
Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03
Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04
Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03
Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02
Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02
Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02
Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02
Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.610785e-06 0.000000e+00
SCF iter 1 1.451265e-06 1.614795e-05
SCF iter 2 5.111384e-07 5.347786e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235244e+00 -3.361297e+01
Energy of MO: 1 occ -8.656208e-01 -2.355493e+01
Energy of MO: 2 occ -5.570942e-01 -1.515943e+01
Energy of MO: 3 occ -5.516830e-01 -1.501218e+01
Energy of MO: 4 occ -4.786144e-01 -1.302387e+01
Energy of MO: 5 occ -4.379825e-01 -1.191820e+01
Energy of MO: 6 occ -4.317622e-01 -1.174894e+01
Energy of MO: 7 unocc 1.524563e-01 4.148580e+00
Energy of MO: 8 unocc 1.566387e-01 4.262391e+00
Energy of MO: 9 unocc 1.686472e-01 4.589160e+00
Energy of MO: 10 unocc 1.840847e-01 5.009240e+00
Energy of MO: 11 unocc 1.861041e-01 5.064191e+00
Energy of MO: 12 unocc 1.890060e-01 5.143155e+00
Energy of MO: 13 unocc 1.950601e-01 5.307897e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246036e+01 -3.390664e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193232e+01 5.968136e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02
Elapsed time(omp) for the SCF = 0.050958[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.085670[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.283553e-02
2-th excited: norm of the residual = 4.164878e-02
3-th excited: norm of the residual = 4.287661e-02
4-th excited: norm of the residual = 5.206455e-02
Davidson iter=1
1-th excited: norm of the residual = 2.295619e-02
2-th excited: norm of the residual = 2.729497e-02
3-th excited: norm of the residual = 3.270071e-02
4-th excited: norm of the residual = 5.483316e-02
Davidson iter=2
1-th excited: norm of the residual = 5.243904e-03
2-th excited: norm of the residual = 2.033761e-02
3-th excited: norm of the residual = 2.059138e-02
4-th excited: norm of the residual = 1.306746e-02
Davidson iter=3
1-th excited: norm of the residual = 2.387757e-03
2-th excited: norm of the residual = 9.229206e-03
3-th excited: norm of the residual = 1.501573e-02
4-th excited: norm of the residual = 1.237602e-02
Davidson iter=4
1-th excited: norm of the residual = 7.329777e-04
2-th excited: norm of the residual = 2.842698e-03
3-th excited: norm of the residual = 8.019579e-03
4-th excited: norm of the residual = 4.467804e-03
Davidson iter=5
1-th excited: norm of the residual = 1.915736e-04
2-th excited: norm of the residual = 2.423664e-03
3-th excited: norm of the residual = 2.993885e-03
4-th excited: norm of the residual = 3.703163e-03
Davidson iter=6
1-th excited: norm of the residual = 5.990918e-05
2-th excited: norm of the residual = 1.518171e-03
3-th excited: norm of the residual = 1.389107e-03
4-th excited: norm of the residual = 1.330650e-02
Davidson iter=7
1-th excited: norm of the residual = 2.508318e-05
2-th excited: norm of the residual = 9.206427e-04
3-th excited: norm of the residual = 4.461949e-04
4-th excited: norm of the residual = 3.661121e-03
Davidson iter=8
1-th excited: norm of the residual = 4.177230e-06
2-th excited: norm of the residual = 1.263910e-04
3-th excited: norm of the residual = 7.173735e-05
4-th excited: norm of the residual = 5.442549e-04
Davidson iter=9
1-th excited: norm of the residual = 3.986293e-07
2-th excited: norm of the residual = 1.129836e-05
3-th excited: norm of the residual = 1.169401e-05
4-th excited: norm of the residual = 6.842771e-05
Davidson iter=10
1-th excited: norm of the residual = 7.844659e-08
2-th excited: norm of the residual = 1.347626e-06
3-th excited: norm of the residual = 6.335232e-07
4-th excited: norm of the residual = 5.459037e-06
Davidson iter=11
1-th excited: norm of the residual = 6.695131e-08
2-th excited: norm of the residual = 2.538292e-08
3-th excited: norm of the residual = 5.400872e-08
4-th excited: norm of the residual = 2.921036e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7)
Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11)
Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11)
Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01
Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01
Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01
Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01
Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02
Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02
Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01
Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00
Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00
Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00
Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01
Elapsed time(omp) for the CIS = 0.383641[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.367618e-05 6.442667e-04
Core repulsion: 2.193232e+01 5.968136e+02
Electronic
(inc. core rep.): -1.216945e+01 -3.311501e+02
Total: -1.216942e+01 -3.311495e+02
Error: 2.946161e-07 8.016975e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07
Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03
Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04
Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01
Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01
Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01
Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01
Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03
Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04
Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03
Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02
Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02
Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02
Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02
Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.605620e-06 0.000000e+00
SCF iter 1 2.394682e-06 2.665929e-05
SCF iter 2 8.436842e-07 8.833904e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235207e+00 -3.361196e+01
Energy of MO: 1 occ -8.655819e-01 -2.355387e+01
Energy of MO: 2 occ -5.570767e-01 -1.515895e+01
Energy of MO: 3 occ -5.516683e-01 -1.501178e+01
Energy of MO: 4 occ -4.786209e-01 -1.302404e+01
Energy of MO: 5 occ -4.379627e-01 -1.191767e+01
Energy of MO: 6 occ -4.317449e-01 -1.174847e+01
Energy of MO: 7 unocc 1.524413e-01 4.148173e+00
Energy of MO: 8 unocc 1.566228e-01 4.261958e+00
Energy of MO: 9 unocc 1.686511e-01 4.589267e+00
Energy of MO: 10 unocc 1.840764e-01 5.009015e+00
Energy of MO: 11 unocc 1.860927e-01 5.063881e+00
Energy of MO: 12 unocc 1.889938e-01 5.142824e+00
Energy of MO: 13 unocc 1.950409e-01 5.307376e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246037e+01 -3.390667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193170e+01 5.967968e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02
Elapsed time(omp) for the SCF = 0.043524[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.070772[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.283271e-02
2-th excited: norm of the residual = 4.164443e-02
3-th excited: norm of the residual = 4.288394e-02
4-th excited: norm of the residual = 5.205446e-02
Davidson iter=1
1-th excited: norm of the residual = 2.292619e-02
2-th excited: norm of the residual = 2.708675e-02
3-th excited: norm of the residual = 3.260212e-02
4-th excited: norm of the residual = 5.516775e-02
Davidson iter=2
1-th excited: norm of the residual = 5.234628e-03
2-th excited: norm of the residual = 2.034266e-02
3-th excited: norm of the residual = 2.059313e-02
4-th excited: norm of the residual = 1.317621e-02
Davidson iter=3
1-th excited: norm of the residual = 2.382735e-03
2-th excited: norm of the residual = 9.046040e-03
3-th excited: norm of the residual = 1.498949e-02
4-th excited: norm of the residual = 1.196483e-02
Davidson iter=4
1-th excited: norm of the residual = 7.307958e-04
2-th excited: norm of the residual = 2.760136e-03
3-th excited: norm of the residual = 8.002215e-03
4-th excited: norm of the residual = 4.337861e-03
Davidson iter=5
1-th excited: norm of the residual = 1.907682e-04
2-th excited: norm of the residual = 2.395789e-03
3-th excited: norm of the residual = 2.989783e-03
4-th excited: norm of the residual = 3.756196e-03
Davidson iter=6
1-th excited: norm of the residual = 5.983258e-05
2-th excited: norm of the residual = 1.522920e-03
3-th excited: norm of the residual = 1.405972e-03
4-th excited: norm of the residual = 1.298515e-02
Davidson iter=7
1-th excited: norm of the residual = 2.511945e-05
2-th excited: norm of the residual = 9.095737e-04
3-th excited: norm of the residual = 4.244580e-04
4-th excited: norm of the residual = 3.462532e-03
Davidson iter=8
1-th excited: norm of the residual = 4.208787e-06
2-th excited: norm of the residual = 1.294671e-04
3-th excited: norm of the residual = 6.679780e-05
4-th excited: norm of the residual = 5.190246e-04
Davidson iter=9
1-th excited: norm of the residual = 3.999276e-07
2-th excited: norm of the residual = 1.125160e-05
3-th excited: norm of the residual = 1.124926e-05
4-th excited: norm of the residual = 6.540885e-05
Davidson iter=10
1-th excited: norm of the residual = 7.348774e-08
2-th excited: norm of the residual = 1.335332e-06
3-th excited: norm of the residual = 5.970971e-07
4-th excited: norm of the residual = 5.075277e-06
Davidson iter=11
1-th excited: norm of the residual = 6.182865e-08
2-th excited: norm of the residual = 2.627056e-08
3-th excited: norm of the residual = 5.227315e-08
4-th excited: norm of the residual = 3.095693e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7)
Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11)
Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11)
Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01
Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01
Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01
Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01
Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02
Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02
Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01
Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01
Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00
Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00
Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00
Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01
Elapsed time(omp) for the CIS = 0.331580[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.320577e-05 1.447814e-03
Core repulsion: 2.193170e+01 5.967968e+02
Electronic
(inc. core rep.): -1.216948e+01 -3.311509e+02
Total: -1.216942e+01 -3.311495e+02
Error: 2.291961e-07 6.236794e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07
Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03
Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04
Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01
Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01
Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01
Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01
Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03
Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03
Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03
Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02
Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02
Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01
Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01
Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.068009e-05 0.000000e+00
SCF iter 1 3.367602e-06 3.746992e-05
SCF iter 2 1.187925e-06 1.242242e-05
SCF iter 3 4.522187e-07 4.265586e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235156e+00 -3.361057e+01
Energy of MO: 1 occ -8.655277e-01 -2.355240e+01
Energy of MO: 2 occ -5.570525e-01 -1.515829e+01
Energy of MO: 3 occ -5.516479e-01 -1.501122e+01
Energy of MO: 4 occ -4.786303e-01 -1.302430e+01
Energy of MO: 5 occ -4.379350e-01 -1.191691e+01
Energy of MO: 6 occ -4.317207e-01 -1.174781e+01
Energy of MO: 7 unocc 1.524201e-01 4.147594e+00
Energy of MO: 8 unocc 1.566002e-01 4.261341e+00
Energy of MO: 9 unocc 1.686565e-01 4.589414e+00
Energy of MO: 10 unocc 1.840647e-01 5.008695e+00
Energy of MO: 11 unocc 1.860765e-01 5.063439e+00
Energy of MO: 12 unocc 1.889766e-01 5.142356e+00
Energy of MO: 13 unocc 1.950140e-01 5.306642e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246039e+01 -3.390671e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193084e+01 5.967733e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02
Elapsed time(omp) for the SCF = 0.045099[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.071943[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.282883e-02
2-th excited: norm of the residual = 4.163831e-02
3-th excited: norm of the residual = 4.289429e-02
4-th excited: norm of the residual = 5.204028e-02
Davidson iter=1
1-th excited: norm of the residual = 2.288402e-02
2-th excited: norm of the residual = 2.679210e-02
3-th excited: norm of the residual = 3.246239e-02
4-th excited: norm of the residual = 5.562547e-02
Davidson iter=2
1-th excited: norm of the residual = 5.221593e-03
2-th excited: norm of the residual = 2.034713e-02
3-th excited: norm of the residual = 2.059658e-02
4-th excited: norm of the residual = 1.329231e-02
Davidson iter=3
1-th excited: norm of the residual = 2.375727e-03
2-th excited: norm of the residual = 8.833712e-03
3-th excited: norm of the residual = 1.495203e-02
4-th excited: norm of the residual = 1.150012e-02
Davidson iter=4
1-th excited: norm of the residual = 7.276836e-04
2-th excited: norm of the residual = 2.663143e-03
3-th excited: norm of the residual = 7.976857e-03
4-th excited: norm of the residual = 4.198093e-03
Davidson iter=5
1-th excited: norm of the residual = 1.896398e-04
2-th excited: norm of the residual = 2.353785e-03
3-th excited: norm of the residual = 2.982320e-03
4-th excited: norm of the residual = 3.822124e-03
Davidson iter=6
1-th excited: norm of the residual = 5.970689e-05
2-th excited: norm of the residual = 1.528444e-03
3-th excited: norm of the residual = 1.427991e-03
4-th excited: norm of the residual = 1.264723e-02
Davidson iter=7
1-th excited: norm of the residual = 2.514904e-05
2-th excited: norm of the residual = 8.938669e-04
3-th excited: norm of the residual = 4.014814e-04
4-th excited: norm of the residual = 3.219102e-03
Davidson iter=8
1-th excited: norm of the residual = 4.247026e-06
2-th excited: norm of the residual = 1.336867e-04
3-th excited: norm of the residual = 6.112148e-05
4-th excited: norm of the residual = 4.909638e-04
Davidson iter=9
1-th excited: norm of the residual = 4.035966e-07
2-th excited: norm of the residual = 1.128872e-05
3-th excited: norm of the residual = 1.065045e-05
4-th excited: norm of the residual = 6.111927e-05
Davidson iter=10
1-th excited: norm of the residual = 6.730108e-08
2-th excited: norm of the residual = 1.331862e-06
3-th excited: norm of the residual = 5.613347e-07
4-th excited: norm of the residual = 4.534632e-06
Davidson iter=11
1-th excited: norm of the residual = 5.528442e-08
2-th excited: norm of the residual = 2.664258e-08
3-th excited: norm of the residual = 6.882473e-08
4-th excited: norm of the residual = 3.224154e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7)
Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11)
Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11)
Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01
Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01
Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01
Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01
Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02
Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02
Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01
Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01
Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00
Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00
Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00
Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01
Elapsed time(omp) for the CIS = 0.336133[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 9.442517e-05 2.569460e-03
Core repulsion: 2.193084e+01 5.967733e+02
Electronic
(inc. core rep.): -1.216952e+01 -3.311521e+02
Total: -1.216942e+01 -3.311495e+02
Error: 3.309081e-07 9.004540e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07
Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03
Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04
Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01
Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01
Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01
Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01
Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03
Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03
Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03
Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02
Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02
Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01
Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01
Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.352112e-05 0.000000e+00
SCF iter 1 4.244440e-06 4.731573e-05
SCF iter 2 1.491710e-06 1.566259e-05
SCF iter 3 5.661618e-07 5.369646e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235090e+00 -3.360877e+01
Energy of MO: 1 occ -8.654580e-01 -2.355050e+01
Energy of MO: 2 occ -5.570212e-01 -1.515744e+01
Energy of MO: 3 occ -5.516216e-01 -1.501051e+01
Energy of MO: 4 occ -4.786421e-01 -1.302462e+01
Energy of MO: 5 occ -4.378995e-01 -1.191595e+01
Energy of MO: 6 occ -4.316896e-01 -1.174697e+01
Energy of MO: 7 unocc 1.523929e-01 4.146856e+00
Energy of MO: 8 unocc 1.565712e-01 4.260554e+00
Energy of MO: 9 unocc 1.686634e-01 4.589603e+00
Energy of MO: 10 unocc 1.840497e-01 5.008288e+00
Energy of MO: 11 unocc 1.860559e-01 5.062878e+00
Energy of MO: 12 unocc 1.889547e-01 5.141759e+00
Energy of MO: 13 unocc 1.949795e-01 5.305703e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246041e+01 -3.390676e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.192973e+01 5.967431e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02
Elapsed time(omp) for the SCF = 0.049819[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.066436[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.282372e-02
2-th excited: norm of the residual = 4.163051e-02
3-th excited: norm of the residual = 4.290745e-02
4-th excited: norm of the residual = 5.202209e-02
Davidson iter=1
1-th excited: norm of the residual = 2.283004e-02
2-th excited: norm of the residual = 2.641289e-02
3-th excited: norm of the residual = 3.228184e-02
4-th excited: norm of the residual = 5.618837e-02
Davidson iter=2
1-th excited: norm of the residual = 5.204912e-03
2-th excited: norm of the residual = 2.034924e-02
3-th excited: norm of the residual = 2.060240e-02
4-th excited: norm of the residual = 1.339648e-02
Davidson iter=3
1-th excited: norm of the residual = 2.366752e-03
2-th excited: norm of the residual = 8.628898e-03
3-th excited: norm of the residual = 1.490294e-02
4-th excited: norm of the residual = 1.105354e-02
Davidson iter=4
1-th excited: norm of the residual = 7.236508e-04
2-th excited: norm of the residual = 2.565827e-03
3-th excited: norm of the residual = 7.943010e-03
4-th excited: norm of the residual = 4.073107e-03
Davidson iter=5
1-th excited: norm of the residual = 1.882357e-04
2-th excited: norm of the residual = 2.298146e-03
3-th excited: norm of the residual = 2.970636e-03
4-th excited: norm of the residual = 3.895519e-03
Davidson iter=6
1-th excited: norm of the residual = 5.951842e-05
2-th excited: norm of the residual = 1.533938e-03
3-th excited: norm of the residual = 1.454839e-03
4-th excited: norm of the residual = 1.236325e-02
Davidson iter=7
1-th excited: norm of the residual = 2.516144e-05
2-th excited: norm of the residual = 8.746692e-04
3-th excited: norm of the residual = 3.843295e-04
4-th excited: norm of the residual = 2.969320e-03
Davidson iter=8
1-th excited: norm of the residual = 4.287677e-06
2-th excited: norm of the residual = 1.387848e-04
3-th excited: norm of the residual = 5.580470e-05
4-th excited: norm of the residual = 4.655873e-04
Davidson iter=9
1-th excited: norm of the residual = 4.093093e-07
2-th excited: norm of the residual = 1.144317e-05
3-th excited: norm of the residual = 9.969686e-06
4-th excited: norm of the residual = 5.586336e-05
Davidson iter=10
1-th excited: norm of the residual = 6.061410e-08
2-th excited: norm of the residual = 1.350643e-06
3-th excited: norm of the residual = 5.548520e-07
4-th excited: norm of the residual = 3.905786e-06
Davidson iter=11
1-th excited: norm of the residual = 4.780197e-08
2-th excited: norm of the residual = 2.549517e-08
3-th excited: norm of the residual = 1.028787e-07
4-th excited: norm of the residual = 3.229361e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7)
Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11)
Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11)
Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01
Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01
Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01
Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02
Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02
Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01
Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01
Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00
Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00
Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00
Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01
Elapsed time(omp) for the CIS = 0.307549[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.472130e-04 4.005902e-03
Core repulsion: 2.192973e+01 5.967431e+02
Electronic
(inc. core rep.): -1.216957e+01 -3.311535e+02
Total: -1.216942e+01 -3.311495e+02
Error: 3.183379e-07 8.662485e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07
Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03
Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04
Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01
Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01
Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01
Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01
Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03
Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03
Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03
Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01
Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01
Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01
Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01
Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.261504[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 7.24[s]. <<<<<
>>>>> Elapsed time: 8[s]. <<<<<
>>>>> Elapsed time(OMP): 7.38925[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/FNC1_translate.in 0000644 0001750 0001750 00000004527 12423226372 016167 0 ustar mbanck mbanck TRANSLATE
difference 10 20 30
TRANSLATE_END
GEOMETRY
C 0.16025 6.24591 1.63354
C 0.77561 5.08225 2.10612
C 1.21549 4.13467 1.17974
C 1.06101 4.35189 -0.20346
C 0.43719 5.50209 -0.66784
C -0.01644 6.45031 0.25863
C 1.87842 2.84509 1.37115
C 2.23957 2.16068 2.53295
C 2.93391 0.95927 2.41514
C 3.28692 0.42733 1.15692
C 2.85970 1.10006 -0.00785
C 2.16280 2.29337 0.10726
C 1.67090 3.21034 -1.00492
C 0.63866 2.52150 -1.91790
C 2.85482 3.71577 -1.85547
C 4.18014 -0.74888 1.08667
C 5.15454 -0.95582 2.04783
C 6.08798 -2.03337 2.00553
C 6.09580 -2.94390 0.98048
C 5.11164 -2.79667 -0.03457
C 4.14598 -1.71047 0.01541
N 3.27217 -1.74148 -0.99861
N 4.95069 -3.61499 -1.08127
S 3.65750 -3.04919 -1.91377
H -0.19149 6.99462 2.33849
H 0.90169 4.91722 3.17319
H -0.51174 7.35143 -0.09195
H 0.30025 5.66668 -1.73366
H 1.99177 2.55672 3.51444
H 3.21210 0.41512 3.31264
H 5.24383 -0.23844 2.85733
H 6.82307 -2.10874 2.80208
H 6.80801 -3.75888 0.92656
H 3.10354 0.69513 -0.98326
H -0.23585 2.19236 -1.35084
H 1.09243 1.65165 -2.40844
H 3.60620 4.20726 -1.22744
H 2.50059 4.43334 -2.60559
H 3.32871 2.87505 -2.37681
H 0.30427 3.22035 -2.69485
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_directCIS_singlet_force.in 0000644 0001750 0001750 00000001376 12423226372 021537 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_am1_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000027570 12423226372 021043 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 |
max_dim | 49 | norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 |
c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 |
-0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 |
h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.608138e-01 0.000000e+00
SCF iter 2 7.616859e-02 4.486968e-01
SCF iter 3 3.465455e-02 3.048606e-01
SCF iter 4 1.582326e-02 1.511189e-01
SCF iter 5 7.251979e-03 6.936625e-02
SCF iter 6 3.397233e-05 3.152567e-02 on
SCF iter 7 8.153662e-06 1.834498e-04 on
SCF iter 8 3.220457e-06 4.045270e-05 on
SCF iter 9 5.871948e-07 1.421681e-05 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235274e+00 -3.361378e+01
Energy of MO: 1 occ -8.656521e-01 -2.355578e+01
Energy of MO: 2 occ -5.571086e-01 -1.515982e+01
Energy of MO: 3 occ -5.516951e-01 -1.501251e+01
Energy of MO: 4 occ -4.786097e-01 -1.302374e+01
Energy of MO: 5 occ -4.379987e-01 -1.191865e+01
Energy of MO: 6 occ -4.317765e-01 -1.174933e+01
Energy of MO: 7 unocc 1.524682e-01 4.148904e+00
Energy of MO: 8 unocc 1.566514e-01 4.262737e+00
Energy of MO: 9 unocc 1.686441e-01 4.589075e+00
Energy of MO: 10 unocc 1.840915e-01 5.009425e+00
Energy of MO: 11 unocc 1.861133e-01 5.064440e+00
Energy of MO: 12 unocc 1.890158e-01 5.143422e+00
Energy of MO: 13 unocc 1.950754e-01 5.308314e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390661e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193282e+01 5.968271e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
Elapsed time(omp) for the SCF = 0.032359[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.044576[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.283780e-02
2-th excited: norm of the residual = 4.165226e-02
3-th excited: norm of the residual = 4.287079e-02
4-th excited: norm of the residual = 5.207258e-02
Davidson iter=1
1-th excited: norm of the residual = 2.298020e-02
2-th excited: norm of the residual = 2.746071e-02
3-th excited: norm of the residual = 3.277895e-02
4-th excited: norm of the residual = 5.456054e-02
Davidson iter=2
1-th excited: norm of the residual = 5.251344e-03
2-th excited: norm of the residual = 2.033223e-02
3-th excited: norm of the residual = 2.059059e-02
4-th excited: norm of the residual = 1.295864e-02
Davidson iter=3
1-th excited: norm of the residual = 2.391778e-03
2-th excited: norm of the residual = 9.400439e-03
3-th excited: norm of the residual = 1.503652e-02
4-th excited: norm of the residual = 1.277012e-02
Davidson iter=4
1-th excited: norm of the residual = 7.347019e-04
2-th excited: norm of the residual = 2.919523e-03
3-th excited: norm of the residual = 8.032950e-03
4-th excited: norm of the residual = 4.596798e-03
Davidson iter=5
1-th excited: norm of the residual = 1.922117e-04
2-th excited: norm of the residual = 2.444489e-03
3-th excited: norm of the residual = 2.996250e-03
4-th excited: norm of the residual = 3.655221e-03
Davidson iter=6
1-th excited: norm of the residual = 5.996066e-05
2-th excited: norm of the residual = 1.513769e-03
3-th excited: norm of the residual = 1.374035e-03
4-th excited: norm of the residual = 1.362447e-02
Davidson iter=7
1-th excited: norm of the residual = 2.504217e-05
2-th excited: norm of the residual = 9.293813e-04
3-th excited: norm of the residual = 4.670492e-04
4-th excited: norm of the residual = 3.837231e-03
Davidson iter=8
1-th excited: norm of the residual = 4.148626e-06
2-th excited: norm of the residual = 1.239128e-04
3-th excited: norm of the residual = 7.633616e-05
4-th excited: norm of the residual = 5.684257e-04
Davidson iter=9
1-th excited: norm of the residual = 3.988683e-07
2-th excited: norm of the residual = 1.139470e-05
3-th excited: norm of the residual = 1.205332e-05
4-th excited: norm of the residual = 7.077624e-05
Davidson iter=10
1-th excited: norm of the residual = 8.278293e-08
2-th excited: norm of the residual = 1.362456e-06
3-th excited: norm of the residual = 6.655275e-07
4-th excited: norm of the residual = 5.746550e-06
Davidson iter=11
1-th excited: norm of the residual = 7.134310e-08
2-th excited: norm of the residual = 2.452168e-08
3-th excited: norm of the residual = 6.333725e-08
4-th excited: norm of the residual = 2.727155e-07
Davidson for AM1-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11)
Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01
Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01
Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01
Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02
Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01
Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01
Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00
Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00
Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00
Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01
Elapsed time(omp) for the CIS = 0.186282[s].
********** DONE: AM1-CIS **********
Summary for memory usage:
Max Heap: 0.248520[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.21[s]. <<<<<
>>>>> Elapsed time: 1[s]. <<<<<
>>>>> Elapsed time(OMP): 0.221451[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_mndo_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001041 12423226372 021055 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 4
active_vir 4
nstates 4
max_iter 200
max_dim 16
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/ch4_mndo_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000022515 12423226372 021230 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 16
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 4 | active_vir | 4 | nstates | 4 | max_iter | 200 |
max_dim | 16 | norm_tol | 0.000001 | cis_end | geometry | c | 0.647389 | 0.820131 | 0.000000 |
h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 | 1.324529 | 0.873652 | h | 1.004062 |
1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 | geometry_end |
********** DONE: Parse input ***********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 2.241573e-01 0.000000e+00
SCF iter 2 1.129259e-01 4.644770e-01
SCF iter 3 5.626829e-02 3.225697e-01
SCF iter 4 2.808312e-02 1.794371e-01
SCF iter 5 1.402353e-02 9.143958e-02
SCF iter 6 4.109127e-05 4.577218e-02 on
SCF iter 7 1.635188e-05 1.158379e-04 on
SCF iter 8 2.475641e-06 5.289384e-05 on
SCF iter 9 1.292581e-07 8.276941e-06 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.150663e+00 -3.131140e+01
Energy of MO: 1 occ -5.243128e-01 -1.426739e+01
Energy of MO: 2 occ -5.164948e-01 -1.405465e+01
Energy of MO: 3 occ -5.075206e-01 -1.381045e+01
Energy of MO: 4 unocc 1.623294e-01 4.417242e+00
Energy of MO: 5 unocc 1.678097e-01 4.566370e+00
Energy of MO: 6 unocc 1.721283e-01 4.683886e+00
Energy of MO: 7 unocc 2.330809e-01 6.342505e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.797482e+00 -1.849704e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.660118e+00 2.084441e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02
| [a.u.] | [Kcal/mol] |
Heats of formation: -1.457510e-02 -9.146013e+00
Elapsed time(omp) for the SCF = 0.037847[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.003890[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 4.328549e-02
2-th excited: norm of the residual = 8.308947e-03
3-th excited: norm of the residual = 3.639623e-02
4-th excited: norm of the residual = 3.583648e-02
Davidson iter=1
1-th excited: norm of the residual = 3.176822e-02
2-th excited: norm of the residual = 3.474430e-02
3-th excited: norm of the residual = 1.709184e-02
4-th excited: norm of the residual = 1.096557e-02
Davidson iter=2
1-th excited: norm of the residual = 1.868480e-03
2-th excited: norm of the residual = 7.237461e-03
3-th excited: norm of the residual = 1.077949e-02
4-th excited: norm of the residual = 3.768139e-03
Davidson iter=3
1-th excited: norm of the residual = 4.891104e-15
2-th excited: norm of the residual = 7.413958e-16
3-th excited: norm of the residual = 2.711011e-15
4-th excited: norm of the residual = 2.088780e-15
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4)
Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5)
Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5)
Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01
Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01
Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00
Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01
Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01
Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01
Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00
Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01
Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01
Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00
Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00
Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00
Elapsed time(omp) for the CIS = 0.011780[s].
********** DONE: MNDO-CIS **********
Summary for memory usage:
Max Heap: 0.085976[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.05[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0540872[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_directCIS_singlet_force.dat 0000644 0001750 0001750 00000554267 12423226372 021715 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:14 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | no |
active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.052632[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.064042[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8)
Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7)
Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10)
Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12)
Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13)
Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9)
Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7)
Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11)
Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11)
Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9)
Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8)
Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12)
Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12)
Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13)
Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8)
Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9)
Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10)
Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12)
Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13)
Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11)
Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7)
Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7)
Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8)
Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9)
Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8)
Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9)
Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10)
Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10)
Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12)
Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11)
Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11)
Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12)
Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13)
Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13)
Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7)
Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8)
Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9)
Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10)
Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12)
Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11)
Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13)
Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7)
Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8)
Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9)
Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10)
Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11)
Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12)
Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01
Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01
Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01
Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01
Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01
Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02
Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01
Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01
Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02
Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01
Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01
Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01
Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02
Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01
Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01
Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01
Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01
Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01
Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01
Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01
Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01
Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01
Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01
Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01
Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01
Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01
Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01
Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01
Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01
Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02
Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01
Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02
Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02
Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02
Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02
Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01
Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01
Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01
Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01
Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01
Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02
Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02
Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01
Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01
Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01
Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01
Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01
Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01
Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01
Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02
Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01
Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01
Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01
Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01
Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01
Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01
Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01
Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02
Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01
Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01
Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01
Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01
Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01
Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01
Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01
Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01
Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01
Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02
Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01
Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01
Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01
Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01
Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01
Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01
Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01
Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01
Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01
Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01
Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01
Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02
Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02
Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02
Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02
Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01
Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01
Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01
Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01
Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01
Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02
Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02
Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01
Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01
Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01
Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01
Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01
Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01
Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01
Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00
Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00
Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01
Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02
Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02
Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01
Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00
Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00
Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00
Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01
Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01
Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02
Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02
Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03
Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00
Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00
Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01
Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02
Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02
Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00
Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02
Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02
Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02
Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01
Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03
Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01
Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00
Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00
Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01
Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01
Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02
Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01
Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01
Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01
Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01
Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02
Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01
Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00
Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02
Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02
Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01
Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00
Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01
Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01
Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02
Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00
Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02
Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02
Elapsed time(omp) for the CIS = 0.087707[s].
********** DONE: PM3-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185489e+01 5.947066e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226400e+02
Total: -1.185671e+01 -3.226400e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.480027e-07 0.000000e+00
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267345e+00 -3.448648e+01
Energy of MO: 1 occ -8.274435e-01 -2.251606e+01
Energy of MO: 2 occ -5.676809e-01 -1.544751e+01
Energy of MO: 3 occ -5.623204e-01 -1.530164e+01
Energy of MO: 4 occ -4.990232e-01 -1.357922e+01
Energy of MO: 5 occ -4.428092e-01 -1.204955e+01
Energy of MO: 6 occ -4.364708e-01 -1.187707e+01
Energy of MO: 7 unocc 1.458237e-01 3.968097e+00
Energy of MO: 8 unocc 1.466727e-01 3.991199e+00
Energy of MO: 9 unocc 1.509535e-01 4.107686e+00
Energy of MO: 10 unocc 1.540650e-01 4.192356e+00
Energy of MO: 11 unocc 1.736402e-01 4.725029e+00
Energy of MO: 12 unocc 1.783152e-01 4.852242e+00
Energy of MO: 13 unocc 1.840257e-01 5.007633e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299668e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185487e+01 5.947059e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02
Elapsed time(omp) for the SCF = 0.039646[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.062133[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8)
Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7)
Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7)
Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10)
Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12)
Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13)
Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9)
Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7)
Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11)
Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11)
Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9)
Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8)
Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12)
Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12)
Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13)
Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8)
Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9)
Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10)
Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12)
Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13)
Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11)
Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7)
Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7)
Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8)
Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9)
Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8)
Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9)
Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10)
Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10)
Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12)
Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11)
Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11)
Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12)
Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13)
Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13)
Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7)
Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8)
Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9)
Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10)
Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12)
Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11)
Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13)
Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7)
Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8)
Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9)
Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10)
Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11)
Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12)
Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01
Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01
Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01
Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01
Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01
Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01
Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02
Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01
Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01
Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02
Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01
Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01
Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01
Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02
Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01
Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01
Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01
Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01
Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01
Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01
Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01
Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01
Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01
Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01
Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01
Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01
Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01
Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01
Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01
Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01
Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02
Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01
Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02
Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02
Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02
Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02
Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01
Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01
Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01
Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01
Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01
Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02
Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02
Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01
Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01
Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01
Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01
Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01
Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01
Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02
Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01
Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02
Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01
Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01
Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01
Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01
Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01
Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01
Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01
Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02
Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01
Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01
Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01
Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01
Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01
Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01
Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01
Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01
Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01
Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02
Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01
Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01
Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01
Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01
Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01
Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01
Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01
Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01
Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01
Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01
Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01
Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02
Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02
Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02
Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02
Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01
Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01
Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01
Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01
Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01
Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02
Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02
Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01
Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01
Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01
Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01
Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01
Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01
Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01
Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00
Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00
Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01
Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02
Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02
Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01
Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00
Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00
Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00
Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01
Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01
Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02
Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02
Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03
Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00
Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00
Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01
Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02
Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02
Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00
Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02
Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02
Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02
Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01
Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03
Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01
Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00
Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00
Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01
Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01
Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02
Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01
Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01
Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01
Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01
Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02
Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01
Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00
Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02
Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02
Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01
Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00
Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01
Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01
Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02
Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00
Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02
Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02
Elapsed time(omp) for the CIS = 0.077902[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.637060e-06 4.454702e-05
Core repulsion: 2.185487e+01 5.947059e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226401e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.769107e-07 -4.814023e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07
Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03
Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04
Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01
Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01
Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01
Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01
Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03
Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04
Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04
Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02
Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03
Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04
Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04
Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.473722e-06 0.000000e+00
SCF iter 1 8.422418e-07 9.097177e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267340e+00 -3.448636e+01
Energy of MO: 1 occ -8.274415e-01 -2.251601e+01
Energy of MO: 2 occ -5.676764e-01 -1.544738e+01
Energy of MO: 3 occ -5.623196e-01 -1.530162e+01
Energy of MO: 4 occ -4.990295e-01 -1.357939e+01
Energy of MO: 5 occ -4.428038e-01 -1.204940e+01
Energy of MO: 6 occ -4.364690e-01 -1.187702e+01
Energy of MO: 7 unocc 1.458229e-01 3.968074e+00
Energy of MO: 8 unocc 1.466710e-01 3.991154e+00
Energy of MO: 9 unocc 1.509490e-01 4.107563e+00
Energy of MO: 10 unocc 1.540644e-01 4.192339e+00
Energy of MO: 11 unocc 1.736432e-01 4.725109e+00
Energy of MO: 12 unocc 1.783157e-01 4.852257e+00
Energy of MO: 13 unocc 1.840218e-01 5.007529e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299668e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185480e+01 5.947040e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02
Elapsed time(omp) for the SCF = 0.102181[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.158114[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8)
Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7)
Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7)
Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10)
Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12)
Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13)
Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9)
Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7)
Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11)
Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11)
Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9)
Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8)
Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12)
Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12)
Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13)
Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8)
Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9)
Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10)
Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12)
Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13)
Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11)
Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7)
Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7)
Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8)
Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9)
Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8)
Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9)
Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10)
Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10)
Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12)
Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11)
Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11)
Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12)
Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13)
Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13)
Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7)
Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8)
Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9)
Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10)
Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12)
Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11)
Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13)
Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7)
Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8)
Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9)
Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10)
Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11)
Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12)
Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01
Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01
Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01
Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01
Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01
Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01
Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02
Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01
Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01
Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02
Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01
Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01
Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01
Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02
Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01
Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01
Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01
Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01
Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01
Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01
Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01
Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01
Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01
Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01
Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01
Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01
Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01
Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01
Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01
Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01
Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02
Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01
Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02
Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02
Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02
Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02
Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01
Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01
Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01
Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01
Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01
Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02
Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02
Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01
Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01
Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01
Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01
Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01
Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01
Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02
Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01
Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02
Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01
Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01
Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01
Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01
Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01
Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01
Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01
Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02
Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01
Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01
Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01
Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01
Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01
Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01
Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01
Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01
Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01
Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02
Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01
Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01
Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01
Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01
Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01
Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01
Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01
Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01
Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01
Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01
Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01
Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02
Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02
Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02
Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02
Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01
Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01
Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01
Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01
Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01
Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02
Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02
Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01
Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01
Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01
Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01
Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01
Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01
Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01
Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00
Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00
Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01
Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02
Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02
Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01
Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00
Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00
Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00
Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01
Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01
Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02
Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02
Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03
Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00
Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00
Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01
Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02
Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02
Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00
Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02
Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02
Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02
Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01
Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03
Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01
Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00
Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00
Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01
Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01
Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02
Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01
Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01
Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01
Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01
Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02
Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01
Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00
Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02
Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02
Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01
Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00
Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01
Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01
Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02
Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00
Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02
Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02
Elapsed time(omp) for the CIS = 0.178719[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 6.545398e-06 1.781108e-04
Core repulsion: 2.185480e+01 5.947040e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226402e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.943717e-07 -5.289165e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07
Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03
Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04
Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01
Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01
Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01
Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01
Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02
Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04
Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03
Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02
Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02
Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03
Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03
Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.009334e-06 0.000000e+00
SCF iter 1 1.370357e-06 1.469853e-05
SCF iter 2 5.108817e-07 4.592090e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267333e+00 -3.448617e+01
Energy of MO: 1 occ -8.274383e-01 -2.251592e+01
Energy of MO: 2 occ -5.676689e-01 -1.544718e+01
Energy of MO: 3 occ -5.623184e-01 -1.530159e+01
Energy of MO: 4 occ -4.990400e-01 -1.357968e+01
Energy of MO: 5 occ -4.427948e-01 -1.204916e+01
Energy of MO: 6 occ -4.364660e-01 -1.187694e+01
Energy of MO: 7 unocc 1.458214e-01 3.968035e+00
Energy of MO: 8 unocc 1.466681e-01 3.991075e+00
Energy of MO: 9 unocc 1.509413e-01 4.107354e+00
Energy of MO: 10 unocc 1.540632e-01 4.192307e+00
Energy of MO: 11 unocc 1.736482e-01 4.725245e+00
Energy of MO: 12 unocc 1.783166e-01 4.852280e+00
Energy of MO: 13 unocc 1.840154e-01 5.007355e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212597e+01 -3.299669e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185468e+01 5.947008e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02
Elapsed time(omp) for the SCF = 0.061968[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.168581[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8)
Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7)
Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7)
Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10)
Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12)
Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13)
Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9)
Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7)
Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11)
Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11)
Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9)
Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8)
Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12)
Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12)
Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13)
Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8)
Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9)
Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10)
Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12)
Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13)
Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11)
Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7)
Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7)
Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8)
Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9)
Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8)
Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9)
Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10)
Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10)
Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12)
Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11)
Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11)
Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12)
Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13)
Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13)
Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7)
Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8)
Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9)
Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10)
Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12)
Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11)
Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13)
Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7)
Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8)
Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9)
Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10)
Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11)
Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12)
Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01
Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01
Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01
Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01
Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01
Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01
Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02
Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01
Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01
Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02
Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01
Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01
Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01
Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02
Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01
Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01
Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01
Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01
Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01
Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01
Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01
Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01
Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01
Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01
Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01
Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01
Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01
Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01
Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01
Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01
Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02
Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01
Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02
Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02
Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02
Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02
Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01
Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01
Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01
Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01
Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01
Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02
Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02
Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01
Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01
Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01
Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01
Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01
Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01
Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02
Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01
Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02
Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01
Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01
Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01
Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01
Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01
Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01
Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01
Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02
Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01
Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01
Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01
Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01
Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01
Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01
Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01
Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01
Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01
Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02
Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01
Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01
Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01
Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01
Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01
Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01
Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01
Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01
Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01
Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01
Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01
Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02
Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02
Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02
Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02
Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01
Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01
Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01
Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01
Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01
Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02
Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02
Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01
Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01
Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01
Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01
Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01
Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01
Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01
Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00
Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00
Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01
Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02
Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02
Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01
Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00
Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00
Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00
Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01
Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01
Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02
Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02
Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03
Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00
Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00
Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01
Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02
Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02
Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00
Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02
Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02
Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02
Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01
Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03
Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01
Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00
Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00
Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01
Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01
Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02
Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01
Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01
Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01
Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01
Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02
Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01
Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00
Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02
Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02
Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01
Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00
Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01
Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01
Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02
Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00
Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02
Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02
Elapsed time(omp) for the CIS = 0.205317[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.471669e-05 4.004646e-04
Core repulsion: 2.185468e+01 5.947008e+02
Electronic
(inc. core rep.): -1.185672e+01 -3.226404e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.493673e-07 -4.064525e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06
Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03
Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04
Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01
Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01
Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01
Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01
Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02
Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04
Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03
Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02
Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02
Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03
Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03
Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.383004e-06 0.000000e+00
SCF iter 1 1.831225e-06 1.991309e-05
SCF iter 2 6.804877e-07 6.127143e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267323e+00 -3.448590e+01
Energy of MO: 1 occ -8.274338e-01 -2.251580e+01
Energy of MO: 2 occ -5.676584e-01 -1.544689e+01
Energy of MO: 3 occ -5.623167e-01 -1.530154e+01
Energy of MO: 4 occ -4.990546e-01 -1.358008e+01
Energy of MO: 5 occ -4.427823e-01 -1.204882e+01
Energy of MO: 6 occ -4.364618e-01 -1.187683e+01
Energy of MO: 7 unocc 1.458194e-01 3.967979e+00
Energy of MO: 8 unocc 1.466641e-01 3.990966e+00
Energy of MO: 9 unocc 1.509306e-01 4.107064e+00
Energy of MO: 10 unocc 1.540616e-01 4.192264e+00
Energy of MO: 11 unocc 1.736550e-01 4.725431e+00
Energy of MO: 12 unocc 1.783177e-01 4.852311e+00
Energy of MO: 13 unocc 1.840065e-01 5.007111e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212597e+01 -3.299671e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185451e+01 5.946963e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02
Elapsed time(omp) for the SCF = 0.049146[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.104808[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8)
Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7)
Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7)
Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10)
Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12)
Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13)
Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9)
Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7)
Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11)
Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11)
Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9)
Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8)
Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12)
Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12)
Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13)
Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8)
Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9)
Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10)
Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12)
Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13)
Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11)
Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7)
Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7)
Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8)
Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9)
Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8)
Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9)
Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10)
Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10)
Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12)
Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11)
Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11)
Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12)
Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13)
Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13)
Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7)
Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8)
Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9)
Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10)
Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12)
Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11)
Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13)
Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7)
Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8)
Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9)
Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10)
Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11)
Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12)
Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02
Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01
Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01
Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01
Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01
Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01
Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02
Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01
Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01
Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02
Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01
Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01
Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01
Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02
Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01
Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01
Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01
Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01
Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01
Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01
Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01
Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01
Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01
Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01
Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01
Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01
Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01
Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01
Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01
Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01
Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02
Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01
Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02
Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02
Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02
Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02
Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01
Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01
Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01
Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01
Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01
Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02
Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02
Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01
Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01
Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01
Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01
Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01
Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01
Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02
Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01
Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02
Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01
Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01
Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01
Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01
Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01
Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01
Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01
Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02
Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01
Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01
Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01
Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01
Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01
Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01
Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01
Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01
Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01
Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02
Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01
Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01
Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01
Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01
Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01
Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01
Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01
Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01
Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01
Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01
Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01
Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02
Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02
Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02
Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02
Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01
Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01
Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01
Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01
Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01
Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02
Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02
Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01
Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01
Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01
Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01
Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01
Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01
Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01
Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00
Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00
Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01
Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02
Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02
Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01
Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00
Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00
Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00
Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01
Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01
Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02
Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02
Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03
Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00
Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00
Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01
Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02
Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02
Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00
Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02
Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02
Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02
Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01
Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03
Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01
Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00
Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00
Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01
Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01
Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02
Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01
Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01
Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01
Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01
Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02
Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01
Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00
Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02
Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02
Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01
Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00
Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01
Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01
Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02
Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00
Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02
Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02
Elapsed time(omp) for the CIS = 0.145697[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.613705e-05 7.112310e-04
Core repulsion: 2.185451e+01 5.946963e+02
Electronic
(inc. core rep.): -1.185673e+01 -3.226407e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.677722e-07 -4.565350e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06
Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03
Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04
Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01
Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01
Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01
Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01
Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02
Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03
Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03
Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02
Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02
Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03
Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03
Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.926102e-06 0.000000e+00
SCF iter 1 2.356844e-06 2.561586e-05
SCF iter 2 8.760013e-07 7.886264e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267310e+00 -3.448555e+01
Energy of MO: 1 occ -8.274280e-01 -2.251564e+01
Energy of MO: 2 occ -5.676449e-01 -1.544653e+01
Energy of MO: 3 occ -5.623145e-01 -1.530148e+01
Energy of MO: 4 occ -4.990734e-01 -1.358059e+01
Energy of MO: 5 occ -4.427662e-01 -1.204838e+01
Energy of MO: 6 occ -4.364565e-01 -1.187668e+01
Energy of MO: 7 unocc 1.458167e-01 3.967907e+00
Energy of MO: 8 unocc 1.466590e-01 3.990826e+00
Energy of MO: 9 unocc 1.509169e-01 4.106690e+00
Energy of MO: 10 unocc 1.540596e-01 4.192209e+00
Energy of MO: 11 unocc 1.736638e-01 4.725671e+00
Energy of MO: 12 unocc 1.783192e-01 4.852351e+00
Energy of MO: 13 unocc 1.839949e-01 5.006797e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212598e+01 -3.299673e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185430e+01 5.946906e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02
Elapsed time(omp) for the SCF = 0.037622[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.057856[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8)
Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7)
Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7)
Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10)
Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12)
Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13)
Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9)
Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7)
Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11)
Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11)
Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9)
Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8)
Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12)
Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12)
Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13)
Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8)
Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9)
Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10)
Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12)
Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13)
Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11)
Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7)
Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7)
Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8)
Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9)
Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8)
Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9)
Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10)
Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10)
Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12)
Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11)
Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11)
Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12)
Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13)
Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13)
Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7)
Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8)
Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9)
Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10)
Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12)
Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11)
Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13)
Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7)
Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8)
Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9)
Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10)
Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11)
Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12)
Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02
Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01
Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01
Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01
Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01
Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01
Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02
Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01
Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01
Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02
Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01
Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01
Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01
Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02
Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01
Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01
Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01
Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01
Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01
Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01
Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01
Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01
Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01
Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01
Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01
Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01
Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01
Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01
Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01
Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01
Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02
Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01
Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02
Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02
Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02
Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02
Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01
Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01
Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01
Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01
Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01
Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02
Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02
Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01
Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01
Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01
Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01
Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01
Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01
Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02
Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01
Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02
Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01
Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01
Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01
Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01
Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01
Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01
Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01
Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02
Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01
Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01
Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01
Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01
Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01
Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01
Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01
Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01
Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01
Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02
Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01
Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01
Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01
Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01
Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01
Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01
Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01
Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01
Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01
Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01
Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01
Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02
Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02
Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02
Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02
Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01
Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01
Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01
Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01
Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01
Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02
Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02
Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01
Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01
Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01
Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01
Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01
Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01
Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01
Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00
Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00
Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01
Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02
Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02
Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01
Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00
Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00
Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00
Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01
Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01
Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02
Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02
Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03
Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00
Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00
Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01
Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02
Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02
Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00
Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02
Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02
Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02
Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01
Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03
Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01
Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00
Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00
Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01
Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01
Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02
Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01
Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01
Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01
Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02
Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02
Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01
Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00
Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02
Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02
Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01
Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00
Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01
Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01
Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02
Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00
Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02
Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02
Elapsed time(omp) for the CIS = 0.072546[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.078703e-05 1.109880e-03
Core repulsion: 2.185430e+01 5.946906e+02
Electronic
(inc. core rep.): -1.185675e+01 -3.226411e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.885110e-07 -5.129687e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06
Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03
Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04
Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01
Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01
Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01
Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01
Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02
Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03
Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03
Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02
Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02
Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03
Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03
Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.341064[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 6.25[s]. <<<<<
>>>>> Elapsed time: 7[s]. <<<<<
>>>>> Elapsed time(OMP): 6.58758[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1d.in 0000644 0001750 0001750 00000001171 12423226372 015057 0 ustar mbanck mbanck THEORY
am1-d
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_cndo2.in 0000644 0001750 0001750 00000001172 12423226372 015243 0 ustar mbanck mbanck THEORY
cndo/2
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_davidsonCIS_singlet_force.dat 0000644 0001750 0001750 00000213013 12423226372 022227 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:21 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | yes |
active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 | max_dim | 49 |
norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.039706[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.047477[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.308604e-02
2-th excited: norm of the residual = 6.681924e-02
3-th excited: norm of the residual = 5.559829e-02
4-th excited: norm of the residual = 3.793367e-02
Davidson iter=1
1-th excited: norm of the residual = 3.368100e-02
2-th excited: norm of the residual = 2.644274e-02
3-th excited: norm of the residual = 7.806253e-02
4-th excited: norm of the residual = 4.457471e-02
Davidson iter=2
1-th excited: norm of the residual = 2.778539e-02
2-th excited: norm of the residual = 5.946089e-03
3-th excited: norm of the residual = 1.987412e-02
4-th excited: norm of the residual = 1.788820e-02
Davidson iter=3
1-th excited: norm of the residual = 5.753433e-03
2-th excited: norm of the residual = 1.827797e-03
3-th excited: norm of the residual = 5.701354e-03
4-th excited: norm of the residual = 4.664862e-02
Davidson iter=4
1-th excited: norm of the residual = 3.110316e-03
2-th excited: norm of the residual = 3.783754e-04
3-th excited: norm of the residual = 1.935713e-03
4-th excited: norm of the residual = 1.840246e-02
Davidson iter=5
1-th excited: norm of the residual = 1.018998e-03
2-th excited: norm of the residual = 1.548347e-04
3-th excited: norm of the residual = 4.427027e-04
4-th excited: norm of the residual = 3.764143e-03
Davidson iter=6
1-th excited: norm of the residual = 2.155634e-04
2-th excited: norm of the residual = 5.853574e-05
3-th excited: norm of the residual = 2.187116e-04
4-th excited: norm of the residual = 2.348406e-03
Davidson iter=7
1-th excited: norm of the residual = 1.604281e-05
2-th excited: norm of the residual = 1.142258e-05
3-th excited: norm of the residual = 6.472631e-05
4-th excited: norm of the residual = 1.324003e-03
Davidson iter=8
1-th excited: norm of the residual = 1.892393e-06
2-th excited: norm of the residual = 1.210118e-06
3-th excited: norm of the residual = 6.361597e-06
4-th excited: norm of the residual = 1.374228e-04
Davidson iter=9
1-th excited: norm of the residual = 1.208981e-07
2-th excited: norm of the residual = 1.281143e-07
3-th excited: norm of the residual = 5.678232e-07
4-th excited: norm of the residual = 1.285412e-05
Davidson iter=10
1-th excited: norm of the residual = 1.172858e-07
2-th excited: norm of the residual = 4.300037e-08
3-th excited: norm of the residual = 1.097067e-07
4-th excited: norm of the residual = 1.381814e-06
Davidson iter=11
1-th excited: norm of the residual = 1.074748e-07
2-th excited: norm of the residual = 4.308144e-08
3-th excited: norm of the residual = 1.097537e-07
4-th excited: norm of the residual = 7.517274e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8)
Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7)
Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01
Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01
Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01
Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01
Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02
Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01
Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01
Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00
Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00
Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01
Elapsed time(omp) for the CIS = 0.210034[s].
********** DONE: PM3-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185489e+01 5.947066e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226400e+02
Total: -1.185671e+01 -3.226400e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.480036e-07 0.000000e+00
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267345e+00 -3.448648e+01
Energy of MO: 1 occ -8.274435e-01 -2.251606e+01
Energy of MO: 2 occ -5.676809e-01 -1.544751e+01
Energy of MO: 3 occ -5.623204e-01 -1.530164e+01
Energy of MO: 4 occ -4.990232e-01 -1.357922e+01
Energy of MO: 5 occ -4.428092e-01 -1.204955e+01
Energy of MO: 6 occ -4.364708e-01 -1.187707e+01
Energy of MO: 7 unocc 1.458237e-01 3.968097e+00
Energy of MO: 8 unocc 1.466727e-01 3.991199e+00
Energy of MO: 9 unocc 1.509535e-01 4.107686e+00
Energy of MO: 10 unocc 1.540650e-01 4.192356e+00
Energy of MO: 11 unocc 1.736402e-01 4.725029e+00
Energy of MO: 12 unocc 1.783152e-01 4.852242e+00
Energy of MO: 13 unocc 1.840257e-01 5.007633e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299668e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185487e+01 5.947059e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02
Elapsed time(omp) for the SCF = 0.030085[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.046696[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.308552e-02
2-th excited: norm of the residual = 6.681696e-02
3-th excited: norm of the residual = 5.560585e-02
4-th excited: norm of the residual = 3.793013e-02
Davidson iter=1
1-th excited: norm of the residual = 3.367583e-02
2-th excited: norm of the residual = 2.644398e-02
3-th excited: norm of the residual = 7.806556e-02
4-th excited: norm of the residual = 4.456420e-02
Davidson iter=2
1-th excited: norm of the residual = 2.778702e-02
2-th excited: norm of the residual = 5.946193e-03
3-th excited: norm of the residual = 1.986291e-02
4-th excited: norm of the residual = 1.785392e-02
Davidson iter=3
1-th excited: norm of the residual = 5.751505e-03
2-th excited: norm of the residual = 1.827916e-03
3-th excited: norm of the residual = 5.698273e-03
4-th excited: norm of the residual = 4.663294e-02
Davidson iter=4
1-th excited: norm of the residual = 3.108341e-03
2-th excited: norm of the residual = 3.782253e-04
3-th excited: norm of the residual = 1.933609e-03
4-th excited: norm of the residual = 1.838563e-02
Davidson iter=5
1-th excited: norm of the residual = 1.018778e-03
2-th excited: norm of the residual = 1.547250e-04
3-th excited: norm of the residual = 4.416521e-04
4-th excited: norm of the residual = 3.755631e-03
Davidson iter=6
1-th excited: norm of the residual = 2.152685e-04
2-th excited: norm of the residual = 5.852009e-05
3-th excited: norm of the residual = 2.184564e-04
4-th excited: norm of the residual = 2.347972e-03
Davidson iter=7
1-th excited: norm of the residual = 1.603507e-05
2-th excited: norm of the residual = 1.142614e-05
3-th excited: norm of the residual = 6.467852e-05
4-th excited: norm of the residual = 1.323124e-03
Davidson iter=8
1-th excited: norm of the residual = 1.891092e-06
2-th excited: norm of the residual = 1.208273e-06
3-th excited: norm of the residual = 6.351688e-06
4-th excited: norm of the residual = 1.373000e-04
Davidson iter=9
1-th excited: norm of the residual = 1.208932e-07
2-th excited: norm of the residual = 1.282934e-07
3-th excited: norm of the residual = 5.690375e-07
4-th excited: norm of the residual = 1.288232e-05
Davidson iter=10
1-th excited: norm of the residual = 1.172201e-07
2-th excited: norm of the residual = 4.294275e-08
3-th excited: norm of the residual = 1.095440e-07
4-th excited: norm of the residual = 1.382901e-06
Davidson iter=11
1-th excited: norm of the residual = 1.075453e-07
2-th excited: norm of the residual = 4.303679e-08
3-th excited: norm of the residual = 1.096328e-07
4-th excited: norm of the residual = 7.544460e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8)
Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7)
Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7)
Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01
Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01
Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01
Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01
Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02
Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01
Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02
Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01
Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01
Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00
Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00
Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01
Elapsed time(omp) for the CIS = 0.203222[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.637064e-06 4.454713e-05
Core repulsion: 2.185487e+01 5.947059e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226401e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.769128e-07 -4.814080e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07
Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03
Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04
Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01
Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01
Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01
Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01
Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03
Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04
Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04
Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02
Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03
Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04
Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04
Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.473726e-06 0.000000e+00
SCF iter 1 8.422429e-07 9.097190e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267340e+00 -3.448636e+01
Energy of MO: 1 occ -8.274415e-01 -2.251601e+01
Energy of MO: 2 occ -5.676764e-01 -1.544738e+01
Energy of MO: 3 occ -5.623196e-01 -1.530162e+01
Energy of MO: 4 occ -4.990295e-01 -1.357939e+01
Energy of MO: 5 occ -4.428038e-01 -1.204940e+01
Energy of MO: 6 occ -4.364690e-01 -1.187702e+01
Energy of MO: 7 unocc 1.458229e-01 3.968074e+00
Energy of MO: 8 unocc 1.466710e-01 3.991154e+00
Energy of MO: 9 unocc 1.509490e-01 4.107563e+00
Energy of MO: 10 unocc 1.540644e-01 4.192339e+00
Energy of MO: 11 unocc 1.736432e-01 4.725109e+00
Energy of MO: 12 unocc 1.783157e-01 4.852257e+00
Energy of MO: 13 unocc 1.840218e-01 5.007529e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299668e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185480e+01 5.947040e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02
Elapsed time(omp) for the SCF = 0.129085[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.271347[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.308480e-02
2-th excited: norm of the residual = 6.681050e-02
3-th excited: norm of the residual = 5.562591e-02
4-th excited: norm of the residual = 3.791906e-02
Davidson iter=1
1-th excited: norm of the residual = 3.366197e-02
2-th excited: norm of the residual = 2.644763e-02
3-th excited: norm of the residual = 7.807492e-02
4-th excited: norm of the residual = 4.453909e-02
Davidson iter=2
1-th excited: norm of the residual = 2.779134e-02
2-th excited: norm of the residual = 5.946290e-03
3-th excited: norm of the residual = 1.983327e-02
4-th excited: norm of the residual = 1.777257e-02
Davidson iter=3
1-th excited: norm of the residual = 5.746216e-03
2-th excited: norm of the residual = 1.828165e-03
3-th excited: norm of the residual = 5.689802e-03
4-th excited: norm of the residual = 4.658319e-02
Davidson iter=4
1-th excited: norm of the residual = 3.102655e-03
2-th excited: norm of the residual = 3.778092e-04
3-th excited: norm of the residual = 1.927810e-03
4-th excited: norm of the residual = 1.834972e-02
Davidson iter=5
1-th excited: norm of the residual = 1.017998e-03
2-th excited: norm of the residual = 1.544197e-04
3-th excited: norm of the residual = 4.389733e-04
4-th excited: norm of the residual = 3.737124e-03
Davidson iter=6
1-th excited: norm of the residual = 2.145520e-04
2-th excited: norm of the residual = 5.849442e-05
3-th excited: norm of the residual = 2.178308e-04
4-th excited: norm of the residual = 2.347274e-03
Davidson iter=7
1-th excited: norm of the residual = 1.600763e-05
2-th excited: norm of the residual = 1.143184e-05
3-th excited: norm of the residual = 6.451259e-05
4-th excited: norm of the residual = 1.319730e-03
Davidson iter=8
1-th excited: norm of the residual = 1.887653e-06
2-th excited: norm of the residual = 1.203435e-06
3-th excited: norm of the residual = 6.320937e-06
4-th excited: norm of the residual = 1.368455e-04
Davidson iter=9
1-th excited: norm of the residual = 1.208449e-07
2-th excited: norm of the residual = 1.287115e-07
3-th excited: norm of the residual = 5.715997e-07
4-th excited: norm of the residual = 1.294003e-05
Davidson iter=10
1-th excited: norm of the residual = 1.170120e-07
2-th excited: norm of the residual = 4.281396e-08
3-th excited: norm of the residual = 1.091901e-07
4-th excited: norm of the residual = 1.383767e-06
Davidson iter=11
1-th excited: norm of the residual = 1.076856e-07
2-th excited: norm of the residual = 4.293930e-08
3-th excited: norm of the residual = 1.093830e-07
4-th excited: norm of the residual = 7.608349e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8)
Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7)
Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7)
Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01
Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01
Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01
Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01
Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02
Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01
Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02
Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01
Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01
Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00
Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00
Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01
Elapsed time(omp) for the CIS = 1.070538[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 6.545415e-06 1.781112e-04
Core repulsion: 2.185480e+01 5.947040e+02
Electronic
(inc. core rep.): -1.185671e+01 -3.226402e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.943798e-07 -5.289386e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07
Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03
Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04
Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01
Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01
Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01
Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01
Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02
Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04
Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03
Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02
Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02
Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03
Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03
Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.009339e-06 0.000000e+00
SCF iter 1 1.370358e-06 1.469855e-05
SCF iter 2 5.108823e-07 4.592097e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267333e+00 -3.448617e+01
Energy of MO: 1 occ -8.274383e-01 -2.251592e+01
Energy of MO: 2 occ -5.676689e-01 -1.544718e+01
Energy of MO: 3 occ -5.623184e-01 -1.530159e+01
Energy of MO: 4 occ -4.990400e-01 -1.357968e+01
Energy of MO: 5 occ -4.427948e-01 -1.204916e+01
Energy of MO: 6 occ -4.364660e-01 -1.187694e+01
Energy of MO: 7 unocc 1.458214e-01 3.968035e+00
Energy of MO: 8 unocc 1.466681e-01 3.991075e+00
Energy of MO: 9 unocc 1.509413e-01 4.107354e+00
Energy of MO: 10 unocc 1.540632e-01 4.192307e+00
Energy of MO: 11 unocc 1.736482e-01 4.725245e+00
Energy of MO: 12 unocc 1.783166e-01 4.852280e+00
Energy of MO: 13 unocc 1.840154e-01 5.007355e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212597e+01 -3.299669e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185468e+01 5.947008e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02
Elapsed time(omp) for the SCF = 0.050994[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.082565[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.308382e-02
2-th excited: norm of the residual = 6.679987e-02
3-th excited: norm of the residual = 5.565871e-02
4-th excited: norm of the residual = 3.790049e-02
Davidson iter=1
1-th excited: norm of the residual = 3.363920e-02
2-th excited: norm of the residual = 2.645380e-02
3-th excited: norm of the residual = 7.809055e-02
4-th excited: norm of the residual = 4.449883e-02
Davidson iter=2
1-th excited: norm of the residual = 2.779822e-02
2-th excited: norm of the residual = 5.946380e-03
3-th excited: norm of the residual = 1.978482e-02
4-th excited: norm of the residual = 1.764309e-02
Davidson iter=3
1-th excited: norm of the residual = 5.737533e-03
2-th excited: norm of the residual = 1.828560e-03
3-th excited: norm of the residual = 5.675880e-03
4-th excited: norm of the residual = 4.649934e-02
Davidson iter=4
1-th excited: norm of the residual = 3.093237e-03
2-th excited: norm of the residual = 3.771177e-04
3-th excited: norm of the residual = 1.918302e-03
4-th excited: norm of the residual = 1.829440e-02
Davidson iter=5
1-th excited: norm of the residual = 1.016646e-03
2-th excited: norm of the residual = 1.539084e-04
3-th excited: norm of the residual = 4.346883e-04
4-th excited: norm of the residual = 3.708011e-03
Davidson iter=6
1-th excited: norm of the residual = 2.134147e-04
2-th excited: norm of the residual = 5.846208e-05
3-th excited: norm of the residual = 2.168648e-04
4-th excited: norm of the residual = 2.346438e-03
Davidson iter=7
1-th excited: norm of the residual = 1.596774e-05
2-th excited: norm of the residual = 1.143953e-05
3-th excited: norm of the residual = 6.422321e-05
4-th excited: norm of the residual = 1.313556e-03
Davidson iter=8
1-th excited: norm of the residual = 1.881546e-06
2-th excited: norm of the residual = 1.195146e-06
3-th excited: norm of the residual = 6.267084e-06
4-th excited: norm of the residual = 1.360265e-04
Davidson iter=9
1-th excited: norm of the residual = 1.207752e-07
2-th excited: norm of the residual = 1.293582e-07
3-th excited: norm of the residual = 5.755628e-07
4-th excited: norm of the residual = 1.302743e-05
Davidson iter=10
1-th excited: norm of the residual = 1.166629e-07
2-th excited: norm of the residual = 4.261145e-08
3-th excited: norm of the residual = 1.086078e-07
4-th excited: norm of the residual = 1.383923e-06
Davidson iter=11
1-th excited: norm of the residual = 1.079072e-07
2-th excited: norm of the residual = 4.278526e-08
3-th excited: norm of the residual = 1.089643e-07
4-th excited: norm of the residual = 7.708384e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8)
Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7)
Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7)
Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01
Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01
Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01
Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01
Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02
Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01
Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02
Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01
Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01
Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00
Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00
Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01
Elapsed time(omp) for the CIS = 0.396252[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.471672e-05 4.004656e-04
Core repulsion: 2.185468e+01 5.947008e+02
Electronic
(inc. core rep.): -1.185672e+01 -3.226404e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.493853e-07 -4.065012e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06
Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03
Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04
Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01
Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01
Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01
Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01
Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02
Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04
Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03
Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02
Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02
Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03
Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03
Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.383010e-06 0.000000e+00
SCF iter 1 1.831227e-06 1.991312e-05
SCF iter 2 6.804885e-07 6.127152e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267323e+00 -3.448590e+01
Energy of MO: 1 occ -8.274338e-01 -2.251580e+01
Energy of MO: 2 occ -5.676584e-01 -1.544689e+01
Energy of MO: 3 occ -5.623167e-01 -1.530154e+01
Energy of MO: 4 occ -4.990546e-01 -1.358008e+01
Energy of MO: 5 occ -4.427823e-01 -1.204882e+01
Energy of MO: 6 occ -4.364618e-01 -1.187683e+01
Energy of MO: 7 unocc 1.458194e-01 3.967979e+00
Energy of MO: 8 unocc 1.466641e-01 3.990966e+00
Energy of MO: 9 unocc 1.509306e-01 4.107064e+00
Energy of MO: 10 unocc 1.540616e-01 4.192264e+00
Energy of MO: 11 unocc 1.736550e-01 4.725431e+00
Energy of MO: 12 unocc 1.783177e-01 4.852311e+00
Energy of MO: 13 unocc 1.840065e-01 5.007111e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212597e+01 -3.299671e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185451e+01 5.946963e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02
Elapsed time(omp) for the SCF = 0.040734[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.063756[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.308217e-02
2-th excited: norm of the residual = 6.678496e-02
3-th excited: norm of the residual = 5.570526e-02
4-th excited: norm of the residual = 3.787489e-02
Davidson iter=1
1-th excited: norm of the residual = 3.360664e-02
2-th excited: norm of the residual = 2.646268e-02
3-th excited: norm of the residual = 7.811216e-02
4-th excited: norm of the residual = 4.444085e-02
Davidson iter=2
1-th excited: norm of the residual = 2.780761e-02
2-th excited: norm of the residual = 5.946529e-03
3-th excited: norm of the residual = 1.971608e-02
4-th excited: norm of the residual = 1.745856e-02
Davidson iter=3
1-th excited: norm of the residual = 5.725421e-03
2-th excited: norm of the residual = 1.829158e-03
3-th excited: norm of the residual = 5.656311e-03
4-th excited: norm of the residual = 4.638261e-02
Davidson iter=4
1-th excited: norm of the residual = 3.080124e-03
2-th excited: norm of the residual = 3.761374e-04
3-th excited: norm of the residual = 1.904990e-03
4-th excited: norm of the residual = 1.821555e-02
Davidson iter=5
1-th excited: norm of the residual = 1.014756e-03
2-th excited: norm of the residual = 1.531826e-04
3-th excited: norm of the residual = 4.287325e-04
4-th excited: norm of the residual = 3.665442e-03
Davidson iter=6
1-th excited: norm of the residual = 2.118158e-04
2-th excited: norm of the residual = 5.842007e-05
3-th excited: norm of the residual = 2.155480e-04
4-th excited: norm of the residual = 2.345289e-03
Davidson iter=7
1-th excited: norm of the residual = 1.593158e-05
2-th excited: norm of the residual = 1.145022e-05
3-th excited: norm of the residual = 6.381068e-05
4-th excited: norm of the residual = 1.304616e-03
Davidson iter=8
1-th excited: norm of the residual = 1.871610e-06
2-th excited: norm of the residual = 1.182456e-06
3-th excited: norm of the residual = 6.187176e-06
4-th excited: norm of the residual = 1.348463e-04
Davidson iter=9
1-th excited: norm of the residual = 1.207225e-07
2-th excited: norm of the residual = 1.302210e-07
3-th excited: norm of the residual = 5.812680e-07
4-th excited: norm of the residual = 1.315371e-05
Davidson iter=10
1-th excited: norm of the residual = 1.161681e-07
2-th excited: norm of the residual = 4.232114e-08
3-th excited: norm of the residual = 1.076958e-07
4-th excited: norm of the residual = 1.383329e-06
Davidson iter=11
1-th excited: norm of the residual = 1.082434e-07
2-th excited: norm of the residual = 4.255976e-08
3-th excited: norm of the residual = 1.082735e-07
4-th excited: norm of the residual = 7.849649e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8)
Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7)
Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7)
Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02
Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01
Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01
Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01
Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02
Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01
Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02
Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01
Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01
Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00
Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00
Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01
Elapsed time(omp) for the CIS = 0.281582[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.613711e-05 7.112327e-04
Core repulsion: 2.185451e+01 5.946963e+02
Electronic
(inc. core rep.): -1.185673e+01 -3.226407e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.678035e-07 -4.566203e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06
Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03
Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04
Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01
Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01
Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01
Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01
Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02
Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03
Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03
Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02
Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02
Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03
Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03
Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.926110e-06 0.000000e+00
SCF iter 1 2.356846e-06 2.561590e-05
SCF iter 2 8.760023e-07 7.886275e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267310e+00 -3.448555e+01
Energy of MO: 1 occ -8.274280e-01 -2.251564e+01
Energy of MO: 2 occ -5.676449e-01 -1.544653e+01
Energy of MO: 3 occ -5.623145e-01 -1.530148e+01
Energy of MO: 4 occ -4.990734e-01 -1.358059e+01
Energy of MO: 5 occ -4.427662e-01 -1.204838e+01
Energy of MO: 6 occ -4.364565e-01 -1.187668e+01
Energy of MO: 7 unocc 1.458167e-01 3.967907e+00
Energy of MO: 8 unocc 1.466590e-01 3.990826e+00
Energy of MO: 9 unocc 1.509169e-01 4.106690e+00
Energy of MO: 10 unocc 1.540596e-01 4.192209e+00
Energy of MO: 11 unocc 1.736638e-01 4.725671e+00
Energy of MO: 12 unocc 1.783192e-01 4.852351e+00
Energy of MO: 13 unocc 1.839949e-01 5.006797e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212598e+01 -3.299673e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185430e+01 5.946906e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02
Elapsed time(omp) for the SCF = 0.039612[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.064149[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.307996e-02
2-th excited: norm of the residual = 6.676582e-02
3-th excited: norm of the residual = 5.576525e-02
4-th excited: norm of the residual = 3.784229e-02
Davidson iter=1
1-th excited: norm of the residual = 3.356435e-02
2-th excited: norm of the residual = 2.647456e-02
3-th excited: norm of the residual = 7.813963e-02
4-th excited: norm of the residual = 4.436635e-02
Davidson iter=2
1-th excited: norm of the residual = 2.781898e-02
2-th excited: norm of the residual = 5.946659e-03
3-th excited: norm of the residual = 1.962758e-02
4-th excited: norm of the residual = 1.722478e-02
Davidson iter=3
1-th excited: norm of the residual = 5.710013e-03
2-th excited: norm of the residual = 1.829956e-03
3-th excited: norm of the residual = 5.631234e-03
4-th excited: norm of the residual = 4.623181e-02
Davidson iter=4
1-th excited: norm of the residual = 3.063386e-03
2-th excited: norm of the residual = 3.748653e-04
3-th excited: norm of the residual = 1.888022e-03
4-th excited: norm of the residual = 1.811811e-02
Davidson iter=5
1-th excited: norm of the residual = 1.012254e-03
2-th excited: norm of the residual = 1.522364e-04
3-th excited: norm of the residual = 4.213122e-04
4-th excited: norm of the residual = 3.610661e-03
Davidson iter=6
1-th excited: norm of the residual = 2.098225e-04
2-th excited: norm of the residual = 5.838194e-05
3-th excited: norm of the residual = 2.139702e-04
4-th excited: norm of the residual = 2.344162e-03
Davidson iter=7
1-th excited: norm of the residual = 1.591310e-05
2-th excited: norm of the residual = 1.146062e-05
3-th excited: norm of the residual = 6.325036e-05
4-th excited: norm of the residual = 1.292089e-03
Davidson iter=8
1-th excited: norm of the residual = 1.856701e-06
2-th excited: norm of the residual = 1.165107e-06
3-th excited: norm of the residual = 6.078049e-06
4-th excited: norm of the residual = 1.332573e-04
Davidson iter=9
1-th excited: norm of the residual = 1.207198e-07
2-th excited: norm of the residual = 1.311914e-07
3-th excited: norm of the residual = 5.883284e-07
4-th excited: norm of the residual = 1.330827e-05
Davidson iter=10
1-th excited: norm of the residual = 1.155142e-07
2-th excited: norm of the residual = 4.196193e-08
3-th excited: norm of the residual = 1.064596e-07
4-th excited: norm of the residual = 1.379981e-06
Davidson iter=11
1-th excited: norm of the residual = 1.086823e-07
2-th excited: norm of the residual = 4.227518e-08
3-th excited: norm of the residual = 1.072957e-07
4-th excited: norm of the residual = 8.025440e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8)
Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7)
Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7)
Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02
Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01
Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01
Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01
Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02
Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01
Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02
Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01
Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01
Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00
Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00
Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01
Elapsed time(omp) for the CIS = 0.295820[s].
********** DONE: PM3-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.078713e-05 1.109883e-03
Core repulsion: 2.185430e+01 5.946906e+02
Electronic
(inc. core rep.): -1.185675e+01 -3.226411e+02
Total: -1.185671e+01 -3.226400e+02
Error: -1.885590e-07 -5.130991e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06
Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03
Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04
Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01
Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01
Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01
Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01
Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02
Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03
Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03
Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02
Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02
Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03
Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03
Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.261504[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 7.38[s]. <<<<<
>>>>> Elapsed time: 7[s]. <<<<<
>>>>> Elapsed time(OMP): 7.5519[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_am1_directCIS_singlet.dat 0000644 0001750 0001750 00000033466 12423226372 020423 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 16
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 4 | active_vir | 4 | nstates | 16 | cis_end | geometry |
c | 0.647389 | 0.820131 | 0.000000 | h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 |
1.324529 | 0.873652 | h | 1.004062 | 1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 2.123831e-01 0.000000e+00
SCF iter 2 1.076204e-01 4.424231e-01
SCF iter 3 5.342867e-02 2.916639e-01
SCF iter 4 2.652792e-02 1.660219e-01
SCF iter 5 1.317585e-02 8.544023e-02
SCF iter 6 6.147764e-05 4.286587e-02 on
SCF iter 7 1.804416e-05 1.947444e-04 on
SCF iter 8 2.118178e-06 5.644136e-05 on
SCF iter 9 4.426626e-07 5.182494e-06 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.091021e+00 -2.968843e+01
Energy of MO: 1 occ -5.045929e-01 -1.373078e+01
Energy of MO: 2 occ -4.968724e-01 -1.352070e+01
Energy of MO: 3 occ -4.882242e-01 -1.328536e+01
Energy of MO: 4 unocc 1.720066e-01 4.680574e+00
Energy of MO: 5 unocc 1.771610e-01 4.820834e+00
Energy of MO: 6 unocc 1.811844e-01 4.930319e+00
Energy of MO: 7 unocc 2.032598e-01 5.531026e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.727781e+00 -1.830737e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.568633e+00 2.059546e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02
Elapsed time(omp) for the SCF = 0.010951[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.001295[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4)
Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7)
Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7)
Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7)
Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5)
Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6)
Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6)
Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4)
Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5)
Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7)
Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7)
Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7)
Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4)
Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5)
Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6)
Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01
Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01
Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00
Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00
Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01
Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01
Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01
Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01
Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01
Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01
Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01
Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01
Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01
Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01
Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01
Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01
Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01
Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01
Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00
Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00
Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01
Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00
Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01
Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01
Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01
Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01
Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01
Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01
Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01
Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01
Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01
Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01
Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01
Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00
Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00
Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00
Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01
Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01
Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01
Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01
Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01
Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01
Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01
Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01
Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01
Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01
Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01
Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02
Elapsed time(omp) for the CIS = 0.005791[s].
********** DONE: AM1-CIS **********
Summary for memory usage:
Max Heap: 0.094520[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.01[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0182931[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/FNC1_translate.dat 0000644 0001750 0001750 00000027277 12423226372 016340 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 40
Total number of valence AOs: 117
Total number of valence electrons: 116
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.028286e-01 1.180306e+01 3.086943e+00 1.602500e-01 6.245910e+00 1.633540e+00
Atom coordinates: 1 C 1.465691e+00 9.604061e+00 3.979990e+00 7.756100e-01 5.082250e+00 2.106120e+00
Atom coordinates: 2 C 2.296943e+00 7.813394e+00 2.229386e+00 1.215490e+00 4.134670e+00 1.179740e+00
Atom coordinates: 3 C 2.005018e+00 8.223880e+00 -3.844837e-01 1.061010e+00 4.351890e+00 -2.034600e-01
Atom coordinates: 4 C 8.261694e-01 1.039744e+01 -1.262035e+00 4.371900e-01 5.502090e+00 -6.678400e-01
Atom coordinates: 5 C -3.106710e-02 1.218932e+01 4.887399e-01 -1.644000e-02 6.450310e+00 2.586300e-01
Atom coordinates: 6 C 3.549699e+00 5.376441e+00 2.591098e+00 1.878420e+00 2.845090e+00 1.371150e+00
Atom coordinates: 7 C 4.232174e+00 4.083094e+00 4.786582e+00 2.239570e+00 2.160680e+00 2.532950e+00
Atom coordinates: 8 C 5.544286e+00 1.812758e+00 4.563953e+00 2.933910e+00 9.592700e-01 2.415140e+00
Atom coordinates: 9 C 6.211379e+00 8.075367e-01 2.186262e+00 3.286920e+00 4.273300e-01 1.156920e+00
Atom coordinates: 10 C 5.404050e+00 2.078812e+00 -1.483435e-02 2.859700e+00 1.100060e+00 -7.850000e-03
Atom coordinates: 11 C 4.087100e+00 4.333841e+00 2.026920e-01 2.162800e+00 2.293370e+00 1.072600e-01
Atom coordinates: 12 C 3.157543e+00 6.066663e+00 -1.899024e+00 1.670900e+00 3.210340e+00 -1.004920e+00
Atom coordinates: 13 C 1.206893e+00 4.764945e+00 -3.624306e+00 6.386600e-01 2.521500e+00 -1.917900e+00
Atom coordinates: 14 C 5.394828e+00 7.021788e+00 -3.506330e+00 2.854820e+00 3.715770e+00 -1.855470e+00
Atom coordinates: 15 C 7.899320e+00 -1.415178e+00 2.053509e+00 4.180140e+00 -7.488800e-01 1.086670e+00
Atom coordinates: 16 C 9.740669e+00 -1.806238e+00 3.869838e+00 5.154540e+00 -9.558200e-01 2.047830e+00
Atom coordinates: 17 C 1.150462e+01 -3.842512e+00 3.789903e+00 6.087980e+00 -2.033370e+00 2.005530e+00
Atom coordinates: 18 C 1.151939e+01 -5.563165e+00 1.852839e+00 6.095800e+00 -2.943900e+00 9.804800e-01
Atom coordinates: 19 C 9.659600e+00 -5.284940e+00 -6.532783e-02 5.111640e+00 -2.796670e+00 -3.457000e-02
Atom coordinates: 20 C 7.834767e+00 -3.232320e+00 2.912068e-02 4.145980e+00 -1.710470e+00 1.541000e-02
Atom coordinates: 21 N 6.183505e+00 -3.290920e+00 -1.887099e+00 3.272170e+00 -1.741480e+00 -9.986100e-01
Atom coordinates: 22 N 9.355448e+00 -6.831341e+00 -2.043304e+00 4.950690e+00 -3.614990e+00 -1.081270e+00
Atom coordinates: 23 S 6.911673e+00 -5.762134e+00 -3.616501e+00 3.657500e+00 -3.049190e+00 -1.913770e+00
Atom coordinates: 24 H -3.618637e-01 1.321792e+01 4.419106e+00 -1.914900e-01 6.994620e+00 2.338490e+00
Atom coordinates: 25 H 1.703947e+00 9.292199e+00 5.996460e+00 9.016900e-01 4.917220e+00 3.173190e+00
Atom coordinates: 26 H -9.670485e-01 1.389219e+01 -1.737603e-01 -5.117400e-01 7.351430e+00 -9.195000e-02
Atom coordinates: 27 H 5.673903e-01 1.070847e+01 -3.276143e+00 3.002500e-01 5.666680e+00 -1.733660e+00
Atom coordinates: 28 H 3.763900e+00 4.831501e+00 6.641329e+00 1.991770e+00 2.556720e+00 3.514440e+00
Atom coordinates: 29 H 6.069989e+00 7.844631e-01 6.259982e+00 3.212100e+00 4.151200e-01 3.312640e+00
Atom coordinates: 30 H 9.909403e+00 -4.505863e-01 5.399571e+00 5.243830e+00 -2.384400e-01 2.857330e+00
Atom coordinates: 31 H 1.289373e+01 -3.984941e+00 5.295164e+00 6.823070e+00 -2.108740e+00 2.802080e+00
Atom coordinates: 32 H 1.286527e+01 -7.103254e+00 1.750945e+00 6.808010e+00 -3.758880e+00 9.265600e-01
Atom coordinates: 33 H 5.864841e+00 1.313605e+00 -1.858092e+00 3.103540e+00 6.951300e-01 -9.832600e-01
Atom coordinates: 34 H -4.456919e-01 4.142960e+00 -2.552718e+00 -2.358500e-01 2.192360e+00 -1.350840e+00
Atom coordinates: 35 H 2.064394e+00 3.121166e+00 -4.551292e+00 1.092430e+00 1.651650e+00 -2.408440e+00
Atom coordinates: 36 H 6.814730e+00 7.950569e+00 -2.319525e+00 3.606200e+00 4.207260e+00 -1.227440e+00
Atom coordinates: 37 H 4.725430e+00 8.377799e+00 -4.923852e+00 2.500590e+00 4.433340e+00 -2.605590e+00
Atom coordinates: 38 H 6.290350e+00 5.433057e+00 -4.491520e+00 3.328710e+00 2.875050e+00 -2.376810e+00
Atom coordinates: 39 H 5.749870e-01 6.085580e+00 -5.092529e+00 3.042700e-01 3.220350e+00 -2.694850e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 5.355890e+00 1.995175e+00 4.118891e-01 2.834215e+00 1.055801e+00 2.179623e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 5.355914e+00 1.995071e+00 4.118603e-01 2.834228e+00 1.055746e+00 2.179471e-01
SCF conditions:
Max iterations: 100
RMS density: 1.000000e-08
Damping threshold: 1.000000e+00
Damping weight: 8.000000e-01
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-02
DIIS ending error: 1.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
translate | difference | 10 | 20 | 30 | translate_end | geometry | c | 0.16025 | 6.24591 |
1.63354 | c | 0.77561 | 5.08225 | 2.10612 | c | 1.21549 | 4.13467 | 1.17974 | c |
1.06101 | 4.35189 | -0.20346 | c | 0.43719 | 5.50209 | -0.66784 | c | -0.01644 | 6.45031 |
0.25863 | c | 1.87842 | 2.84509 | 1.37115 | c | 2.23957 | 2.16068 | 2.53295 | c |
2.93391 | 0.95927 | 2.41514 | c | 3.28692 | 0.42733 | 1.15692 | c | 2.85970 | 1.10006 |
-0.00785 | c | 2.16280 | 2.29337 | 0.10726 | c | 1.67090 | 3.21034 | -1.00492 | c |
0.63866 | 2.52150 | -1.91790 | c | 2.85482 | 3.71577 | -1.85547 | c | 4.18014 | -0.74888 |
1.08667 | c | 5.15454 | -0.95582 | 2.04783 | c | 6.08798 | -2.03337 | 2.00553 | c |
6.09580 | -2.94390 | 0.98048 | c | 5.11164 | -2.79667 | -0.03457 | c | 4.14598 | -1.71047 |
0.01541 | n | 3.27217 | -1.74148 | -0.99861 | n | 4.95069 | -3.61499 | -1.08127 | s |
3.65750 | -3.04919 | -1.91377 | h | -0.19149 | 6.99462 | 2.33849 | h | 0.90169 | 4.91722 |
3.17319 | h | -0.51174 | 7.35143 | -0.09195 | h | 0.30025 | 5.66668 | -1.73366 | h |
1.99177 | 2.55672 | 3.51444 | h | 3.21210 | 0.41512 | 3.31264 | h | 5.24383 | -0.23844 |
2.85733 | h | 6.82307 | -2.10874 | 2.80208 | h | 6.80801 | -3.75888 | 0.92656 | h |
3.10354 | 0.69513 | -0.98326 | h | -0.23585 | 2.19236 | -1.35084 | h | 1.09243 | 1.65165 |
-2.40844 | h | 3.60620 | 4.20726 | -1.22744 | h | 2.50059 | 4.43334 | -2.60559 | h |
3.32871 | 2.87505 | -2.37681 | h | 0.30427 | 3.22035 | -2.69485 | geometry_end |
********** DONE: Parse input ***********
********** START: Translate molecule **********
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Translating Difference: 1.889726e+01 3.779452e+01 5.669178e+01 1.000000e+01 2.000000e+01 3.000000e+01
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.920009e+01 4.959758e+01 5.977873e+01 1.016025e+01 2.624591e+01 3.163354e+01
Atom coordinates: 1 C 2.036295e+01 4.739858e+01 6.067177e+01 1.077561e+01 2.508225e+01 3.210612e+01
Atom coordinates: 2 C 2.119420e+01 4.560792e+01 5.892117e+01 1.121549e+01 2.413467e+01 3.117974e+01
Atom coordinates: 3 C 2.090228e+01 4.601840e+01 5.630730e+01 1.106101e+01 2.435189e+01 2.979654e+01
Atom coordinates: 4 C 1.972343e+01 4.819197e+01 5.542975e+01 1.043719e+01 2.550209e+01 2.933216e+01
Atom coordinates: 5 C 1.886619e+01 4.998384e+01 5.718052e+01 9.983560e+00 2.645031e+01 3.025863e+01
Atom coordinates: 6 C 2.244696e+01 4.317096e+01 5.928288e+01 1.187842e+01 2.284509e+01 3.137115e+01
Atom coordinates: 7 C 2.312944e+01 4.187762e+01 6.147837e+01 1.223957e+01 2.216068e+01 3.253295e+01
Atom coordinates: 8 C 2.444155e+01 3.960728e+01 6.125574e+01 1.293391e+01 2.095927e+01 3.241514e+01
Atom coordinates: 9 C 2.510864e+01 3.860206e+01 5.887805e+01 1.328692e+01 2.042733e+01 3.115692e+01
Atom coordinates: 10 C 2.430131e+01 3.987334e+01 5.667695e+01 1.285970e+01 2.110006e+01 2.999215e+01
Atom coordinates: 11 C 2.298436e+01 4.212836e+01 5.689448e+01 1.216280e+01 2.229337e+01 3.010726e+01
Atom coordinates: 12 C 2.205481e+01 4.386119e+01 5.479276e+01 1.167090e+01 2.321034e+01 2.899508e+01
Atom coordinates: 13 C 2.010415e+01 4.255947e+01 5.306748e+01 1.063866e+01 2.252150e+01 2.808210e+01
Atom coordinates: 14 C 2.429209e+01 4.481631e+01 5.318545e+01 1.285482e+01 2.371577e+01 2.814453e+01
Atom coordinates: 15 C 2.679658e+01 3.637935e+01 5.874529e+01 1.418014e+01 1.925112e+01 3.108667e+01
Atom coordinates: 16 C 2.863793e+01 3.598829e+01 6.056162e+01 1.515454e+01 1.904418e+01 3.204783e+01
Atom coordinates: 17 C 3.040188e+01 3.395201e+01 6.048169e+01 1.608798e+01 1.796663e+01 3.200553e+01
Atom coordinates: 18 C 3.041665e+01 3.223136e+01 5.854462e+01 1.609580e+01 1.705610e+01 3.098048e+01
Atom coordinates: 19 C 2.855686e+01 3.250958e+01 5.662646e+01 1.511164e+01 1.720333e+01 2.996543e+01
Atom coordinates: 20 C 2.673203e+01 3.456220e+01 5.672091e+01 1.414598e+01 1.828953e+01 3.001541e+01
Atom coordinates: 21 N 2.508077e+01 3.450360e+01 5.480469e+01 1.327217e+01 1.825852e+01 2.900139e+01
Atom coordinates: 22 N 2.825271e+01 3.096318e+01 5.464848e+01 1.495069e+01 1.638501e+01 2.891873e+01
Atom coordinates: 23 S 2.580894e+01 3.203239e+01 5.307528e+01 1.365750e+01 1.695081e+01 2.808623e+01
Atom coordinates: 24 H 1.853540e+01 5.101244e+01 6.111089e+01 9.808510e+00 2.699462e+01 3.233849e+01
Atom coordinates: 25 H 2.060121e+01 4.708672e+01 6.268825e+01 1.090169e+01 2.491722e+01 3.317319e+01
Atom coordinates: 26 H 1.793021e+01 5.168671e+01 5.651802e+01 9.488260e+00 2.735143e+01 2.990805e+01
Atom coordinates: 27 H 1.946465e+01 4.850300e+01 5.341564e+01 1.030025e+01 2.566668e+01 2.826634e+01
Atom coordinates: 28 H 2.266116e+01 4.262602e+01 6.333311e+01 1.199177e+01 2.255672e+01 3.351444e+01
Atom coordinates: 29 H 2.496725e+01 3.857899e+01 6.295177e+01 1.321210e+01 2.041512e+01 3.331264e+01
Atom coordinates: 30 H 2.880666e+01 3.734394e+01 6.209136e+01 1.524383e+01 1.976156e+01 3.285733e+01
Atom coordinates: 31 H 3.179100e+01 3.380958e+01 6.198695e+01 1.682307e+01 1.789126e+01 3.280208e+01
Atom coordinates: 32 H 3.176254e+01 3.069127e+01 5.844273e+01 1.680801e+01 1.624112e+01 3.092656e+01
Atom coordinates: 33 H 2.476210e+01 3.910813e+01 5.483369e+01 1.310354e+01 2.069513e+01 2.901674e+01
Atom coordinates: 34 H 1.845157e+01 4.193748e+01 5.413907e+01 9.764150e+00 2.219236e+01 2.864916e+01
Atom coordinates: 35 H 2.096166e+01 4.091569e+01 5.214049e+01 1.109243e+01 2.165165e+01 2.759156e+01
Atom coordinates: 36 H 2.571199e+01 4.574509e+01 5.437226e+01 1.360620e+01 2.420726e+01 2.877256e+01
Atom coordinates: 37 H 2.362269e+01 4.617232e+01 5.176793e+01 1.250059e+01 2.443334e+01 2.739441e+01
Atom coordinates: 38 H 2.518761e+01 4.322758e+01 5.220026e+01 1.332871e+01 2.287505e+01 2.762319e+01
Atom coordinates: 39 H 1.947225e+01 4.388010e+01 5.159926e+01 1.030427e+01 2.322035e+01 2.730515e+01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 2.425315e+01 3.978970e+01 5.710367e+01 1.283421e+01 2.105580e+01 3.021796e+01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 2.425318e+01 3.978959e+01 5.710365e+01 1.283423e+01 2.105575e+01 3.021795e+01
********** DONE: Translate molecule ***********
Summary for memory usage:
Max Heap: 0.001968[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.01[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0150652[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3d.in 0000644 0001750 0001750 00000001171 12423226372 015100 0 ustar mbanck mbanck THEORY
pm3-d
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/FNC1_principal.in 0000644 0001750 0001750 00000004523 12423226372 016147 0 ustar mbanck mbanck INERTIA
origin 1.0 2.0 3.0
INERTIA_END
GEOMETRY
C 0.16025 6.24591 1.63354
C 0.77561 5.08225 2.10612
C 1.21549 4.13467 1.17974
C 1.06101 4.35189 -0.20346
C 0.43719 5.50209 -0.66784
C -0.01644 6.45031 0.25863
C 1.87842 2.84509 1.37115
C 2.23957 2.16068 2.53295
C 2.93391 0.95927 2.41514
C 3.28692 0.42733 1.15692
C 2.85970 1.10006 -0.00785
C 2.16280 2.29337 0.10726
C 1.67090 3.21034 -1.00492
C 0.63866 2.52150 -1.91790
C 2.85482 3.71577 -1.85547
C 4.18014 -0.74888 1.08667
C 5.15454 -0.95582 2.04783
C 6.08798 -2.03337 2.00553
C 6.09580 -2.94390 0.98048
C 5.11164 -2.79667 -0.03457
C 4.14598 -1.71047 0.01541
N 3.27217 -1.74148 -0.99861
N 4.95069 -3.61499 -1.08127
S 3.65750 -3.04919 -1.91377
H -0.19149 6.99462 2.33849
H 0.90169 4.91722 3.17319
H -0.51174 7.35143 -0.09195
H 0.30025 5.66668 -1.73366
H 1.99177 2.55672 3.51444
H 3.21210 0.41512 3.31264
H 5.24383 -0.23844 2.85733
H 6.82307 -2.10874 2.80208
H 6.80801 -3.75888 0.92656
H 3.10354 0.69513 -0.98326
H -0.23585 2.19236 -1.35084
H 1.09243 1.65165 -2.40844
H 3.60620 4.20726 -1.22744
H 2.50059 4.43334 -2.60559
H 3.32871 2.87505 -2.37681
H 0.30427 3.22035 -2.69485
GEOMETRY_END
molds-0.3.1/test/h2s_cndo2.dat 0000644 0001750 0001750 00000010562 12423226372 015342 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 3
Total number of valence AOs: 11
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 S -1.056922e+00 8.913801e-01 5.669178e-01 -5.592990e-01 4.716980e-01 3.000000e-01
Atom coordinates: 1 H 1.418619e+00 8.913801e-01 0.000000e+00 7.507010e-01 4.716980e-01 0.000000e+00
Atom coordinates: 2 H -1.883275e+00 3.224927e+00 -3.779452e-01 -9.965860e-01 1.706558e+00 -2.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -1.008149e+00 9.603925e-01 5.222083e-01 -5.334893e-01 5.082178e-01 2.763407e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -1.008169e+00 9.603639e-01 5.222269e-01 -5.335000e-01 5.082027e-01 2.763506e-01
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | cndo/2 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 |
1.706558 | -0.200000 | geometry_end |
********** DONE: Parse input ***********
********** START: CNDO/2-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.636364e-01 0.000000e+00
SCF iter 1 3.961487e-04 0.000000e+00
SCF iter 2 7.722176e-05 2.731502e-03
SCF iter 3 2.999719e-05 4.765141e-04
SCF iter 4 1.583041e-05 1.445653e-04
SCF iter 5 8.971876e-06 6.126167e-05
SCF iter 6 1.837141e-07 3.045899e-05 on
CNDO/2-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -9.853370e-01 -2.681260e+01
Energy of MO: 1 occ -6.480906e-01 -1.763558e+01
Energy of MO: 2 occ -5.696289e-01 -1.550052e+01
Energy of MO: 3 occ -4.903856e-01 -1.334418e+01
Energy of MO: 4 unocc 7.347058e-02 1.999252e+00
Energy of MO: 5 unocc 8.208075e-02 2.233549e+00
Energy of MO: 6 unocc 2.092021e-01 5.692723e+00
Energy of MO: 7 unocc 2.092021e-01 5.692723e+00
Energy of MO: 8 unocc 2.092021e-01 5.692723e+00
Energy of MO: 9 unocc 2.473124e-01 6.729766e+00
Energy of MO: 10 unocc 2.959980e-01 8.054581e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.234141e+01 -3.358296e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 4.873186e+00 1.326072e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03
Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03
Elapsed time(omp) for the SCF = 0.043103[s].
********** DONE: CNDO/2-SCF **********
Summary for memory usage:
Max Heap: 0.022096[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0541821[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_zindos_directCIS_singlet.dat 0000644 0001750 0001750 00000033377 12423226372 021254 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:51:44 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 16
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 4 | active_vir | 4 | nstates | 16 | cis_end | geometry |
c | 0.647389 | 0.820131 | 0.000000 | h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 |
1.324529 | 0.873652 | h | 1.004062 | 1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 3.875780e-01 0.000000e+00
SCF iter 2 7.132982e-02 1.057058e+00
SCF iter 3 1.275758e-02 2.197602e-01
SCF iter 4 2.358787e-03 3.779322e-02
SCF iter 5 4.194421e-04 7.315188e-03
SCF iter 6 3.267855e-06 1.239245e-03 on
SCF iter 7 7.241532e-08 1.009815e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.220996e+00 -3.322525e+01
Energy of MO: 1 occ -6.051437e-01 -1.646693e+01
Energy of MO: 2 occ -5.917277e-01 -1.610186e+01
Energy of MO: 3 occ -5.771259e-01 -1.570452e+01
Energy of MO: 4 unocc 1.618239e-01 4.403489e+00
Energy of MO: 5 unocc 2.617882e-01 7.123677e+00
Energy of MO: 6 unocc 2.696025e-01 7.336317e+00
Energy of MO: 7 unocc 2.760472e-01 7.511686e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -4.234455e+00 -1.152263e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 9.720724e+00 2.645165e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02
Elapsed time(omp) for the SCF = 0.023628[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.000922[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4)
Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4)
Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4)
Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6)
Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7)
Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5)
Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7)
Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6)
Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5)
Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5)
Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6)
Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7)
Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4)
Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5)
Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6)
Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01
Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00
Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00
Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00
Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00
Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01
Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01
Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00
Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01
Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01
Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01
Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01
Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02
Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01
Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01
Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01
Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01
Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00
Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00
Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00
Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00
Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00
Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01
Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00
Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01
Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01
Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01
Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01
Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01
Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01
Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01
Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01
Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00
Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00
Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00
Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01
Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01
Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01
Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01
Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01
Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00
Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00
Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00
Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02
Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02
Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01
Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01
Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01
Elapsed time(omp) for the CIS = 0.004977[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.040100[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.04[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.034868[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_zindos_directCIS_singlet.in 0000644 0001750 0001750 00000001402 12423226372 021156 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
exciton_energies yes
all_transition_dipole_moments yes
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_rpmd.dat 0000644 0001750 0001750 00000165205 12423226372 016770 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:18 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
RPMD conditions:
Electronic eigenstate: 0
Number of the electronic eigenstates: 1
Total steps: 5
Temperature: 300.000000[K]
Time width: 0.050000[fs]
Number of the beads in the Ring Polymer: 3
Seed: 398
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | rpmd |
total_steps | 5 | electronic_state | 0 | temperature | 300 | num_beads | 3 | seed | 398 |
dt | 0.05 | rpmd_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Ring Polymer Molecular dynamics **********
********** START: Initial calculation of electronic structure of each bead *********
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.329735e-01 0.000000e+00
SCF iter 2 7.093135e-02 3.767350e-01
SCF iter 3 3.810983e-02 2.643492e-01
SCF iter 4 2.040975e-02 1.600178e-01
SCF iter 5 1.090101e-02 8.774144e-02
SCF iter 6 4.288006e-05 4.689894e-02 on
SCF iter 7 1.202569e-05 2.067047e-04 on
SCF iter 8 3.601811e-06 7.031375e-05 on
SCF iter 9 1.256222e-06 1.879669e-05 on
SCF iter 10 2.133908e-07 6.005286e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297915e+00 -3.531835e+01
Energy of MO: 1 occ -8.489217e-01 -2.310052e+01
Energy of MO: 2 occ -5.686044e-01 -1.547264e+01
Energy of MO: 3 occ -5.624446e-01 -1.530502e+01
Energy of MO: 4 occ -5.002636e-01 -1.361297e+01
Energy of MO: 5 occ -4.383585e-01 -1.192844e+01
Energy of MO: 6 occ -4.311909e-01 -1.173340e+01
Energy of MO: 7 unocc 1.409515e-01 3.835518e+00
Energy of MO: 8 unocc 1.510588e-01 4.110553e+00
Energy of MO: 9 unocc 1.612480e-01 4.387815e+00
Energy of MO: 10 unocc 1.661442e-01 4.521050e+00
Energy of MO: 11 unocc 1.796343e-01 4.888138e+00
Energy of MO: 12 unocc 1.902056e-01 5.175800e+00
Energy of MO: 13 unocc 1.967719e-01 5.354478e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229895e+01 -3.346740e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186917e+01 5.950952e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02
Elapsed time(omp) for the SCF = 0.078429[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330255e-01 0.000000e+00
SCF iter 2 7.094439e-02 3.768160e-01
SCF iter 3 3.809731e-02 2.649436e-01
SCF iter 4 2.039266e-02 1.599248e-01
SCF iter 5 1.088675e-02 8.786559e-02
SCF iter 6 4.596299e-05 4.699555e-02 on
SCF iter 7 1.380875e-05 2.410092e-04 on
SCF iter 8 4.496753e-06 8.493199e-05 on
SCF iter 9 1.676478e-06 2.532563e-05 on
SCF iter 10 2.890088e-07 7.647528e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296716e+00 -3.528572e+01
Energy of MO: 1 occ -8.482190e-01 -2.308140e+01
Energy of MO: 2 occ -5.686266e-01 -1.547324e+01
Energy of MO: 3 occ -5.620132e-01 -1.529328e+01
Energy of MO: 4 occ -4.991836e-01 -1.358358e+01
Energy of MO: 5 occ -4.385480e-01 -1.193359e+01
Energy of MO: 6 occ -4.313831e-01 -1.173863e+01
Energy of MO: 7 unocc 1.408110e-01 3.831693e+00
Energy of MO: 8 unocc 1.506251e-01 4.098751e+00
Energy of MO: 9 unocc 1.612541e-01 4.387981e+00
Energy of MO: 10 unocc 1.663367e-01 4.526289e+00
Energy of MO: 11 unocc 1.789305e-01 4.868986e+00
Energy of MO: 12 unocc 1.900729e-01 5.172188e+00
Energy of MO: 13 unocc 1.965842e-01 5.349370e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229878e+01 -3.346696e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185311e+01 5.946582e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02
Elapsed time(omp) for the SCF = 0.091610[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330594e-01 0.000000e+00
SCF iter 2 7.093123e-02 3.770958e-01
SCF iter 3 3.808819e-02 2.644646e-01
SCF iter 4 2.038926e-02 1.599243e-01
SCF iter 5 1.088621e-02 8.760674e-02
SCF iter 6 4.477460e-05 4.678141e-02 on
SCF iter 7 1.248897e-05 2.030250e-04 on
SCF iter 8 3.562278e-06 6.999226e-05 on
SCF iter 9 1.081889e-06 1.763008e-05 on
SCF iter 10 1.404218e-07 5.187253e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295735e+00 -3.525902e+01
Energy of MO: 1 occ -8.495138e-01 -2.311663e+01
Energy of MO: 2 occ -5.677336e-01 -1.544894e+01
Energy of MO: 3 occ -5.618485e-01 -1.528880e+01
Energy of MO: 4 occ -4.991806e-01 -1.358350e+01
Energy of MO: 5 occ -4.386827e-01 -1.193726e+01
Energy of MO: 6 occ -4.317529e-01 -1.174869e+01
Energy of MO: 7 unocc 1.405738e-01 3.825238e+00
Energy of MO: 8 unocc 1.508256e-01 4.104206e+00
Energy of MO: 9 unocc 1.615387e-01 4.395726e+00
Energy of MO: 10 unocc 1.660657e-01 4.518915e+00
Energy of MO: 11 unocc 1.791985e-01 4.876278e+00
Energy of MO: 12 unocc 1.901046e-01 5.173052e+00
Energy of MO: 13 unocc 1.966357e-01 5.350773e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229896e+01 -3.346743e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184272e+01 5.943754e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02
Elapsed time(omp) for the SCF = 0.079426[s].
********** DONE: PM3/PDDG-SCF **********
========= Initial conditions of the beads ==========
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 0.000000e+00 0.000000e+00
Beads harmonic 5.253573e-05 1.429581e-03
Electronic
(inc. core rep.) -3.689669e+01 -1.004018e+03
Total -3.689664e+01 -1.004017e+03
********** DONE: Initial calculation of electronic structure of each bead *********
========== START: RPMD step 1
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660221e-01 0.000000e+00
SCF iter 1 1.329733e-01 0.000000e+00
SCF iter 2 7.093126e-02 3.767356e-01
SCF iter 3 3.810984e-02 2.643479e-01
SCF iter 4 2.040979e-02 1.600177e-01
SCF iter 5 1.090104e-02 8.774159e-02
SCF iter 6 4.287510e-05 4.689912e-02 on
SCF iter 7 1.202368e-05 2.066708e-04 on
SCF iter 8 3.601145e-06 7.029732e-05 on
SCF iter 9 1.256048e-06 1.879373e-05 on
SCF iter 10 2.133351e-07 6.004819e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297916e+00 -3.531838e+01
Energy of MO: 1 occ -8.489241e-01 -2.310059e+01
Energy of MO: 2 occ -5.686037e-01 -1.547262e+01
Energy of MO: 3 occ -5.624455e-01 -1.530504e+01
Energy of MO: 4 occ -5.002641e-01 -1.361299e+01
Energy of MO: 5 occ -4.383584e-01 -1.192843e+01
Energy of MO: 6 occ -4.311923e-01 -1.173343e+01
Energy of MO: 7 unocc 1.409516e-01 3.835518e+00
Energy of MO: 8 unocc 1.510600e-01 4.110584e+00
Energy of MO: 9 unocc 1.612496e-01 4.387859e+00
Energy of MO: 10 unocc 1.661443e-01 4.521053e+00
Energy of MO: 11 unocc 1.796342e-01 4.888136e+00
Energy of MO: 12 unocc 1.902070e-01 5.175837e+00
Energy of MO: 13 unocc 1.967713e-01 5.354462e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229895e+01 -3.346741e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186919e+01 5.950958e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02
Elapsed time(omp) for the SCF = 0.076624[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660227e-01 0.000000e+00
SCF iter 1 1.330253e-01 0.000000e+00
SCF iter 2 7.094428e-02 3.768166e-01
SCF iter 3 3.809732e-02 2.649421e-01
SCF iter 4 2.039270e-02 1.599247e-01
SCF iter 5 1.088679e-02 8.786572e-02
SCF iter 6 4.595660e-05 4.699572e-02 on
SCF iter 7 1.380607e-05 2.409642e-04 on
SCF iter 8 4.495926e-06 8.491260e-05 on
SCF iter 9 1.676286e-06 2.532104e-05 on
SCF iter 10 2.889121e-07 7.646263e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296718e+00 -3.528576e+01
Energy of MO: 1 occ -8.482216e-01 -2.308147e+01
Energy of MO: 2 occ -5.686260e-01 -1.547322e+01
Energy of MO: 3 occ -5.620142e-01 -1.529331e+01
Energy of MO: 4 occ -4.991843e-01 -1.358361e+01
Energy of MO: 5 occ -4.385479e-01 -1.193359e+01
Energy of MO: 6 occ -4.313845e-01 -1.173866e+01
Energy of MO: 7 unocc 1.408111e-01 3.831696e+00
Energy of MO: 8 unocc 1.506263e-01 4.098784e+00
Energy of MO: 9 unocc 1.612557e-01 4.388026e+00
Energy of MO: 10 unocc 1.663368e-01 4.526292e+00
Energy of MO: 11 unocc 1.789306e-01 4.868987e+00
Energy of MO: 12 unocc 1.900743e-01 5.172226e+00
Energy of MO: 13 unocc 1.965837e-01 5.349357e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229879e+01 -3.346697e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185314e+01 5.946589e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02
Elapsed time(omp) for the SCF = 0.079941[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660258e-01 0.000000e+00
SCF iter 1 1.330592e-01 0.000000e+00
SCF iter 2 7.093113e-02 3.770963e-01
SCF iter 3 3.808820e-02 2.644633e-01
SCF iter 4 2.038930e-02 1.599242e-01
SCF iter 5 1.088625e-02 8.760692e-02
SCF iter 6 4.476868e-05 4.678163e-02 on
SCF iter 7 1.248677e-05 2.029694e-04 on
SCF iter 8 3.561682e-06 6.997795e-05 on
SCF iter 9 1.081783e-06 1.762905e-05 on
SCF iter 10 1.404218e-07 5.187293e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295736e+00 -3.525906e+01
Energy of MO: 1 occ -8.495162e-01 -2.311670e+01
Energy of MO: 2 occ -5.677330e-01 -1.544892e+01
Energy of MO: 3 occ -5.618495e-01 -1.528883e+01
Energy of MO: 4 occ -4.991814e-01 -1.358352e+01
Energy of MO: 5 occ -4.386826e-01 -1.193726e+01
Energy of MO: 6 occ -4.317542e-01 -1.174872e+01
Energy of MO: 7 unocc 1.405739e-01 3.825240e+00
Energy of MO: 8 unocc 1.508268e-01 4.104240e+00
Energy of MO: 9 unocc 1.615402e-01 4.395767e+00
Energy of MO: 10 unocc 1.660660e-01 4.518922e+00
Energy of MO: 11 unocc 1.791984e-01 4.876276e+00
Energy of MO: 12 unocc 1.901060e-01 5.173090e+00
Energy of MO: 13 unocc 1.966351e-01 5.350756e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229896e+01 -3.346744e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184274e+01 5.943761e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02
Elapsed time(omp) for the SCF = 0.087125[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 3.885185e-06 1.057221e-04
Beads harmonic 5.252146e-05 1.429193e-03
Electronic
(inc. core rep.) -3.689669e+01 -1.004018e+03
Total -3.689664e+01 -1.004017e+03
Error 5.540741e-10 1.507724e-08
========== DONE: RPMD step 1
========== START: RPMD step 2
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660217e-01 0.000000e+00
SCF iter 1 1.329727e-01 0.000000e+00
SCF iter 2 7.093097e-02 3.767373e-01
SCF iter 3 3.810984e-02 2.643440e-01
SCF iter 4 2.040989e-02 1.600174e-01
SCF iter 5 1.090115e-02 8.774202e-02
SCF iter 6 4.286026e-05 4.689968e-02 on
SCF iter 7 1.201764e-05 2.065690e-04 on
SCF iter 8 3.599144e-06 7.024804e-05 on
SCF iter 9 1.255524e-06 1.878485e-05 on
SCF iter 10 2.131683e-07 6.003412e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297920e+00 -3.531848e+01
Energy of MO: 1 occ -8.489313e-01 -2.310078e+01
Energy of MO: 2 occ -5.686017e-01 -1.547256e+01
Energy of MO: 3 occ -5.624482e-01 -1.530512e+01
Energy of MO: 4 occ -5.002659e-01 -1.361304e+01
Energy of MO: 5 occ -4.383580e-01 -1.192842e+01
Energy of MO: 6 occ -4.311965e-01 -1.173355e+01
Energy of MO: 7 unocc 1.409517e-01 3.835521e+00
Energy of MO: 8 unocc 1.510633e-01 4.110675e+00
Energy of MO: 9 unocc 1.612544e-01 4.387990e+00
Energy of MO: 10 unocc 1.661446e-01 4.521061e+00
Energy of MO: 11 unocc 1.796340e-01 4.888128e+00
Energy of MO: 12 unocc 1.902111e-01 5.175948e+00
Energy of MO: 13 unocc 1.967696e-01 5.354415e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229895e+01 -3.346742e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186925e+01 5.950974e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02
Elapsed time(omp) for the SCF = 0.102934[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660221e-01 0.000000e+00
SCF iter 1 1.330246e-01 0.000000e+00
SCF iter 2 7.094396e-02 3.768183e-01
SCF iter 3 3.809733e-02 2.649376e-01
SCF iter 4 2.039282e-02 1.599243e-01
SCF iter 5 1.088691e-02 8.786610e-02
SCF iter 6 4.593745e-05 4.699622e-02 on
SCF iter 7 1.379801e-05 2.408291e-04 on
SCF iter 8 4.493444e-06 8.485441e-05 on
SCF iter 9 1.675710e-06 2.530727e-05 on
SCF iter 10 2.886218e-07 7.642465e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296722e+00 -3.528589e+01
Energy of MO: 1 occ -8.482295e-01 -2.308169e+01
Energy of MO: 2 occ -5.686241e-01 -1.547317e+01
Energy of MO: 3 occ -5.620172e-01 -1.529339e+01
Energy of MO: 4 occ -4.991866e-01 -1.358367e+01
Energy of MO: 5 occ -4.385477e-01 -1.193358e+01
Energy of MO: 6 occ -4.313887e-01 -1.173878e+01
Energy of MO: 7 unocc 1.408115e-01 3.831706e+00
Energy of MO: 8 unocc 1.506300e-01 4.098884e+00
Energy of MO: 9 unocc 1.612606e-01 4.388159e+00
Energy of MO: 10 unocc 1.663372e-01 4.526301e+00
Energy of MO: 11 unocc 1.789307e-01 4.868990e+00
Energy of MO: 12 unocc 1.900784e-01 5.172339e+00
Energy of MO: 13 unocc 1.965822e-01 5.349317e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229879e+01 -3.346698e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185321e+01 5.946609e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02
Elapsed time(omp) for the SCF = 0.105743[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660254e-01 0.000000e+00
SCF iter 1 1.330586e-01 0.000000e+00
SCF iter 2 7.093083e-02 3.770980e-01
SCF iter 3 3.808821e-02 2.644594e-01
SCF iter 4 2.038941e-02 1.599239e-01
SCF iter 5 1.088636e-02 8.760747e-02
SCF iter 6 4.475094e-05 4.678230e-02 on
SCF iter 7 1.248017e-05 2.028028e-04 on
SCF iter 8 3.559892e-06 6.993501e-05 on
SCF iter 9 1.081464e-06 1.762595e-05 on
SCF iter 10 1.404219e-07 5.187410e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295741e+00 -3.525919e+01
Energy of MO: 1 occ -8.495234e-01 -2.311689e+01
Energy of MO: 2 occ -5.677312e-01 -1.544888e+01
Energy of MO: 3 occ -5.618525e-01 -1.528891e+01
Energy of MO: 4 occ -4.991835e-01 -1.358358e+01
Energy of MO: 5 occ -4.386822e-01 -1.193725e+01
Energy of MO: 6 occ -4.317583e-01 -1.174884e+01
Energy of MO: 7 unocc 1.405741e-01 3.825246e+00
Energy of MO: 8 unocc 1.508306e-01 4.104343e+00
Energy of MO: 9 unocc 1.615447e-01 4.395891e+00
Energy of MO: 10 unocc 1.660668e-01 4.518943e+00
Energy of MO: 11 unocc 1.791982e-01 4.876269e+00
Energy of MO: 12 unocc 1.901102e-01 5.173203e+00
Energy of MO: 13 unocc 1.966333e-01 5.350707e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229896e+01 -3.346745e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184282e+01 5.943780e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02
Elapsed time(omp) for the SCF = 0.102241[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 1.553185e-05 4.226464e-04
Beads harmonic 5.247868e-05 1.428029e-03
Electronic
(inc. core rep.) -3.689670e+01 -1.004018e+03
Total -3.689664e+01 -1.004017e+03
Error 2.215110e-09 6.027669e-08
========== DONE: RPMD step 2
========== START: RPMD step 3
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660210e-01 0.000000e+00
SCF iter 1 1.329717e-01 0.000000e+00
SCF iter 2 7.093050e-02 3.767403e-01
SCF iter 3 3.810985e-02 2.643376e-01
SCF iter 4 2.041005e-02 1.600167e-01
SCF iter 5 1.090133e-02 8.774275e-02
SCF iter 6 4.283557e-05 4.690060e-02 on
SCF iter 7 1.200759e-05 2.063996e-04 on
SCF iter 8 3.595810e-06 7.016587e-05 on
SCF iter 9 1.254649e-06 1.877006e-05 on
SCF iter 10 2.128902e-07 6.001045e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297926e+00 -3.531865e+01
Energy of MO: 1 occ -8.489434e-01 -2.310111e+01
Energy of MO: 2 occ -5.685982e-01 -1.547247e+01
Energy of MO: 3 occ -5.624527e-01 -1.530524e+01
Energy of MO: 4 occ -5.002688e-01 -1.361312e+01
Energy of MO: 5 occ -4.383574e-01 -1.192841e+01
Energy of MO: 6 occ -4.312034e-01 -1.173374e+01
Energy of MO: 7 unocc 1.409518e-01 3.835525e+00
Energy of MO: 8 unocc 1.510689e-01 4.110827e+00
Energy of MO: 9 unocc 1.612624e-01 4.388209e+00
Energy of MO: 10 unocc 1.661451e-01 4.521075e+00
Energy of MO: 11 unocc 1.796335e-01 4.888115e+00
Energy of MO: 12 unocc 1.902178e-01 5.176132e+00
Energy of MO: 13 unocc 1.967667e-01 5.354337e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229896e+01 -3.346743e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186935e+01 5.951001e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02
Elapsed time(omp) for the SCF = 0.036822[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660214e-01 0.000000e+00
SCF iter 1 1.330234e-01 0.000000e+00
SCF iter 2 7.094343e-02 3.768212e-01
SCF iter 3 3.809736e-02 2.649301e-01
SCF iter 4 2.039302e-02 1.599237e-01
SCF iter 5 1.088712e-02 8.786674e-02
SCF iter 6 4.590557e-05 4.699705e-02 on
SCF iter 7 1.378460e-05 2.406041e-04 on
SCF iter 8 4.489305e-06 8.475738e-05 on
SCF iter 9 1.674748e-06 2.528432e-05 on
SCF iter 10 2.881382e-07 7.636126e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296730e+00 -3.528610e+01
Energy of MO: 1 occ -8.482428e-01 -2.308205e+01
Energy of MO: 2 occ -5.686210e-01 -1.547309e+01
Energy of MO: 3 occ -5.620221e-01 -1.529352e+01
Energy of MO: 4 occ -4.991904e-01 -1.358377e+01
Energy of MO: 5 occ -4.385473e-01 -1.193357e+01
Energy of MO: 6 occ -4.313957e-01 -1.173897e+01
Energy of MO: 7 unocc 1.408121e-01 3.831723e+00
Energy of MO: 8 unocc 1.506361e-01 4.099050e+00
Energy of MO: 9 unocc 1.612687e-01 4.388380e+00
Energy of MO: 10 unocc 1.663378e-01 4.526317e+00
Energy of MO: 11 unocc 1.789309e-01 4.868995e+00
Energy of MO: 12 unocc 1.900853e-01 5.172527e+00
Energy of MO: 13 unocc 1.965797e-01 5.349250e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229880e+01 -3.346700e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185333e+01 5.946642e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02
Elapsed time(omp) for the SCF = 0.047352[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660246e-01 0.000000e+00
SCF iter 1 1.330575e-01 0.000000e+00
SCF iter 2 7.093034e-02 3.771008e-01
SCF iter 3 3.808824e-02 2.644529e-01
SCF iter 4 2.038960e-02 1.599234e-01
SCF iter 5 1.088656e-02 8.760837e-02
SCF iter 6 4.472141e-05 4.678341e-02 on
SCF iter 7 1.246919e-05 2.025253e-04 on
SCF iter 8 3.556908e-06 6.986339e-05 on
SCF iter 9 1.080929e-06 1.762077e-05 on
SCF iter 10 1.404218e-07 5.187585e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295749e+00 -3.525940e+01
Energy of MO: 1 occ -8.495354e-01 -2.311722e+01
Energy of MO: 2 occ -5.677282e-01 -1.544879e+01
Energy of MO: 3 occ -5.618576e-01 -1.528904e+01
Energy of MO: 4 occ -4.991872e-01 -1.358368e+01
Energy of MO: 5 occ -4.386815e-01 -1.193723e+01
Energy of MO: 6 occ -4.317651e-01 -1.174902e+01
Energy of MO: 7 unocc 1.405744e-01 3.825256e+00
Energy of MO: 8 unocc 1.508369e-01 4.104513e+00
Energy of MO: 9 unocc 1.615523e-01 4.396097e+00
Energy of MO: 10 unocc 1.660681e-01 4.518979e+00
Energy of MO: 11 unocc 1.791977e-01 4.876257e+00
Energy of MO: 12 unocc 1.901171e-01 5.173392e+00
Energy of MO: 13 unocc 1.966303e-01 5.350625e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229897e+01 -3.346747e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184293e+01 5.943812e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02
Elapsed time(omp) for the SCF = 0.053600[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 3.491332e-05 9.500474e-04
Beads harmonic 5.240746e-05 1.426091e-03
Electronic
(inc. core rep.) -3.689672e+01 -1.004019e+03
Total -3.689664e+01 -1.004017e+03
Error 4.979285e-09 1.354943e-07
========== DONE: RPMD step 3
========== START: RPMD step 4
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660200e-01 0.000000e+00
SCF iter 1 1.329703e-01 0.000000e+00
SCF iter 2 7.092983e-02 3.767445e-01
SCF iter 3 3.810986e-02 2.643287e-01
SCF iter 4 2.041029e-02 1.600159e-01
SCF iter 5 1.090157e-02 8.774377e-02
SCF iter 6 4.280110e-05 4.690189e-02 on
SCF iter 7 1.199354e-05 2.061625e-04 on
SCF iter 8 3.591140e-06 7.005080e-05 on
SCF iter 9 1.253420e-06 1.874936e-05 on
SCF iter 10 2.125008e-07 5.997684e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297935e+00 -3.531889e+01
Energy of MO: 1 occ -8.489603e-01 -2.310157e+01
Energy of MO: 2 occ -5.685934e-01 -1.547234e+01
Energy of MO: 3 occ -5.624589e-01 -1.530541e+01
Energy of MO: 4 occ -5.002729e-01 -1.361323e+01
Energy of MO: 5 occ -4.383566e-01 -1.192838e+01
Energy of MO: 6 occ -4.312131e-01 -1.173400e+01
Energy of MO: 7 unocc 1.409520e-01 3.835530e+00
Energy of MO: 8 unocc 1.510767e-01 4.111040e+00
Energy of MO: 9 unocc 1.612737e-01 4.388515e+00
Energy of MO: 10 unocc 1.661459e-01 4.521095e+00
Energy of MO: 11 unocc 1.796328e-01 4.888097e+00
Energy of MO: 12 unocc 1.902273e-01 5.176391e+00
Energy of MO: 13 unocc 1.967626e-01 5.354227e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229897e+01 -3.346746e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186949e+01 5.951038e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02
Elapsed time(omp) for the SCF = 0.045719[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660203e-01 0.000000e+00
SCF iter 1 1.330218e-01 0.000000e+00
SCF iter 2 7.094269e-02 3.768253e-01
SCF iter 3 3.809740e-02 2.649196e-01
SCF iter 4 2.039331e-02 1.599229e-01
SCF iter 5 1.088741e-02 8.786762e-02
SCF iter 6 4.586104e-05 4.699821e-02 on
SCF iter 7 1.376584e-05 2.402893e-04 on
SCF iter 8 4.483502e-06 8.462147e-05 on
SCF iter 9 1.673397e-06 2.525216e-05 on
SCF iter 10 2.874613e-07 7.627234e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296741e+00 -3.528640e+01
Energy of MO: 1 occ -8.482613e-01 -2.308255e+01
Energy of MO: 2 occ -5.686166e-01 -1.547297e+01
Energy of MO: 3 occ -5.620290e-01 -1.529371e+01
Energy of MO: 4 occ -4.991957e-01 -1.358391e+01
Energy of MO: 5 occ -4.385467e-01 -1.193356e+01
Energy of MO: 6 occ -4.314055e-01 -1.173924e+01
Energy of MO: 7 unocc 1.408130e-01 3.831746e+00
Energy of MO: 8 unocc 1.506446e-01 4.099282e+00
Energy of MO: 9 unocc 1.612801e-01 4.388690e+00
Energy of MO: 10 unocc 1.663386e-01 4.526340e+00
Energy of MO: 11 unocc 1.789311e-01 4.869003e+00
Energy of MO: 12 unocc 1.900950e-01 5.172790e+00
Energy of MO: 13 unocc 1.965763e-01 5.349157e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229881e+01 -3.346702e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185350e+01 5.946688e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02
Elapsed time(omp) for the SCF = 0.043380[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660236e-01 0.000000e+00
SCF iter 1 1.330559e-01 0.000000e+00
SCF iter 2 7.092965e-02 3.771047e-01
SCF iter 3 3.808828e-02 2.644438e-01
SCF iter 4 2.038987e-02 1.599227e-01
SCF iter 5 1.088683e-02 8.760965e-02
SCF iter 6 4.468019e-05 4.678496e-02 on
SCF iter 7 1.245384e-05 2.021369e-04 on
SCF iter 8 3.552727e-06 6.976304e-05 on
SCF iter 9 1.080177e-06 1.761352e-05 on
SCF iter 10 1.404210e-07 5.187789e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295760e+00 -3.525970e+01
Energy of MO: 1 occ -8.495522e-01 -2.311768e+01
Energy of MO: 2 occ -5.677240e-01 -1.544868e+01
Energy of MO: 3 occ -5.618646e-01 -1.528924e+01
Energy of MO: 4 occ -4.991923e-01 -1.358382e+01
Energy of MO: 5 occ -4.386805e-01 -1.193720e+01
Energy of MO: 6 occ -4.317745e-01 -1.174928e+01
Energy of MO: 7 unocc 1.405750e-01 3.825270e+00
Energy of MO: 8 unocc 1.508456e-01 4.104751e+00
Energy of MO: 9 unocc 1.615629e-01 4.396385e+00
Energy of MO: 10 unocc 1.660699e-01 4.519029e+00
Energy of MO: 11 unocc 1.791971e-01 4.876242e+00
Energy of MO: 12 unocc 1.901268e-01 5.173655e+00
Energy of MO: 13 unocc 1.966261e-01 5.350510e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229898e+01 -3.346749e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184310e+01 5.943857e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02
Elapsed time(omp) for the SCF = 0.031871[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 6.198524e-05 1.686718e-03
Beads harmonic 5.230793e-05 1.423383e-03
Electronic
(inc. core rep.) -3.689675e+01 -1.004020e+03
Total -3.689664e+01 -1.004017e+03
Error 8.839990e-09 2.405503e-07
========== DONE: RPMD step 4
========== START: RPMD step 5
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660188e-01 0.000000e+00
SCF iter 1 1.329685e-01 0.000000e+00
SCF iter 2 7.092898e-02 3.767498e-01
SCF iter 3 3.810988e-02 2.643172e-01
SCF iter 4 2.041059e-02 1.600148e-01
SCF iter 5 1.090189e-02 8.774508e-02
SCF iter 6 4.275695e-05 4.690355e-02 on
SCF iter 7 1.197554e-05 2.058580e-04 on
SCF iter 8 3.585133e-06 6.990277e-05 on
SCF iter 9 1.251830e-06 1.872274e-05 on
SCF iter 10 2.120002e-07 5.993282e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297946e+00 -3.531920e+01
Energy of MO: 1 occ -8.489820e-01 -2.310216e+01
Energy of MO: 2 occ -5.685872e-01 -1.547217e+01
Energy of MO: 3 occ -5.624670e-01 -1.530563e+01
Energy of MO: 4 occ -5.002781e-01 -1.361337e+01
Energy of MO: 5 occ -4.383555e-01 -1.192835e+01
Energy of MO: 6 occ -4.312256e-01 -1.173434e+01
Energy of MO: 7 unocc 1.409523e-01 3.835537e+00
Energy of MO: 8 unocc 1.510868e-01 4.111313e+00
Energy of MO: 9 unocc 1.612881e-01 4.388907e+00
Energy of MO: 10 unocc 1.661468e-01 4.521120e+00
Energy of MO: 11 unocc 1.796320e-01 4.888074e+00
Energy of MO: 12 unocc 1.902395e-01 5.176723e+00
Energy of MO: 13 unocc 1.967575e-01 5.354086e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229898e+01 -3.346749e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186967e+01 5.951087e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02
Elapsed time(omp) for the SCF = 0.025628[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660190e-01 0.000000e+00
SCF iter 1 1.330197e-01 0.000000e+00
SCF iter 2 7.094173e-02 3.768306e-01
SCF iter 3 3.809744e-02 2.649061e-01
SCF iter 4 2.039367e-02 1.599219e-01
SCF iter 5 1.088779e-02 8.786876e-02
SCF iter 6 4.580396e-05 4.699970e-02 on
SCF iter 7 1.374175e-05 2.398848e-04 on
SCF iter 8 4.476029e-06 8.444658e-05 on
SCF iter 9 1.671651e-06 2.521076e-05 on
SCF iter 10 2.865915e-07 7.615772e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296755e+00 -3.528679e+01
Energy of MO: 1 occ -8.482851e-01 -2.308320e+01
Energy of MO: 2 occ -5.686110e-01 -1.547282e+01
Energy of MO: 3 occ -5.620379e-01 -1.529395e+01
Energy of MO: 4 occ -4.992025e-01 -1.358410e+01
Energy of MO: 5 occ -4.385459e-01 -1.193354e+01
Energy of MO: 6 occ -4.314181e-01 -1.173958e+01
Energy of MO: 7 unocc 1.408141e-01 3.831776e+00
Energy of MO: 8 unocc 1.506556e-01 4.099581e+00
Energy of MO: 9 unocc 1.612947e-01 4.389087e+00
Energy of MO: 10 unocc 1.663396e-01 4.526368e+00
Energy of MO: 11 unocc 1.789315e-01 4.869013e+00
Energy of MO: 12 unocc 1.901074e-01 5.173127e+00
Energy of MO: 13 unocc 1.965719e-01 5.349037e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229882e+01 -3.346705e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185372e+01 5.946747e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02
Elapsed time(omp) for the SCF = 0.029999[s].
********** DONE: PM3/PDDG-SCF **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660224e-01 0.000000e+00
SCF iter 1 1.330540e-01 0.000000e+00
SCF iter 2 7.092876e-02 3.771098e-01
SCF iter 3 3.808833e-02 2.644322e-01
SCF iter 4 2.039021e-02 1.599218e-01
SCF iter 5 1.088717e-02 8.761128e-02
SCF iter 6 4.462737e-05 4.678695e-02 on
SCF iter 7 1.243416e-05 2.016379e-04 on
SCF iter 8 3.547347e-06 6.963387e-05 on
SCF iter 9 1.079203e-06 1.760416e-05 on
SCF iter 10 1.404190e-07 5.187978e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295774e+00 -3.526008e+01
Energy of MO: 1 occ -8.495738e-01 -2.311826e+01
Energy of MO: 2 occ -5.677186e-01 -1.544853e+01
Energy of MO: 3 occ -5.618736e-01 -1.528948e+01
Energy of MO: 4 occ -4.991988e-01 -1.358400e+01
Energy of MO: 5 occ -4.386792e-01 -1.193716e+01
Energy of MO: 6 occ -4.317867e-01 -1.174961e+01
Energy of MO: 7 unocc 1.405756e-01 3.825288e+00
Energy of MO: 8 unocc 1.508569e-01 4.105057e+00
Energy of MO: 9 unocc 1.615765e-01 4.396756e+00
Energy of MO: 10 unocc 1.660723e-01 4.519092e+00
Energy of MO: 11 unocc 1.791964e-01 4.876222e+00
Energy of MO: 12 unocc 1.901393e-01 5.173994e+00
Energy of MO: 13 unocc 1.966207e-01 5.350363e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229899e+01 -3.346752e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184331e+01 5.943915e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02
Elapsed time(omp) for the SCF = 0.026650[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 9.668564e-05 2.630971e-03
Beads harmonic 5.218025e-05 1.419908e-03
Electronic
(inc. core rep.) -3.689678e+01 -1.004021e+03
Total -3.689664e+01 -1.004017e+03
Error 1.378834e-08 3.752030e-07
========== DONE: RPMD step 5
********** DONE: Ring Polymer Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.976168[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 14.34[s]. <<<<<
>>>>> Elapsed time: 14[s]. <<<<<
>>>>> Elapsed time(OMP): 14.4314[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_force.dat 0000644 0001750 0001750 00000104043 12423226372 016256 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
MD conditions:
Electronic eigenstate: 0
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 0 | dt | 0.05 | md_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.046712[s].
********** DONE: PM3-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185489e+01 5.947066e+02
Electronic
(inc. core rep.): -1.212596e+01 -3.299667e+02
Total: -1.212596e+01 -3.299667e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.123176e-07 0.000000e+00
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267348e+00 -3.448656e+01
Energy of MO: 1 occ -8.274465e-01 -2.251615e+01
Energy of MO: 2 occ -5.676818e-01 -1.544753e+01
Energy of MO: 3 occ -5.623215e-01 -1.530167e+01
Energy of MO: 4 occ -4.990221e-01 -1.357919e+01
Energy of MO: 5 occ -4.428107e-01 -1.204959e+01
Energy of MO: 6 occ -4.364726e-01 -1.187712e+01
Energy of MO: 7 unocc 1.458246e-01 3.968121e+00
Energy of MO: 8 unocc 1.466743e-01 3.991243e+00
Energy of MO: 9 unocc 1.509549e-01 4.107726e+00
Energy of MO: 10 unocc 1.540662e-01 4.192387e+00
Energy of MO: 11 unocc 1.736397e-01 4.725015e+00
Energy of MO: 12 unocc 1.783163e-01 4.852272e+00
Energy of MO: 13 unocc 1.840265e-01 5.007655e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299668e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185491e+01 5.947072e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02
Elapsed time(omp) for the SCF = 0.040906[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.281139e-06 3.486183e-05
Core repulsion: 2.185491e+01 5.947072e+02
Electronic
(inc. core rep.): -1.212596e+01 -3.299668e+02
Total: -1.212596e+01 -3.299667e+02
Error: 2.012719e-10 5.476931e-09
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07
Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03
Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04
Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01
Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01
Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01
Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01
Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02
Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04
Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04
Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02
Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02
Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02
Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02
Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.625743e-06 0.000000e+00
SCF iter 1 4.972760e-07 6.071275e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267351e+00 -3.448667e+01
Energy of MO: 1 occ -8.274536e-01 -2.251634e+01
Energy of MO: 2 occ -5.676798e-01 -1.544748e+01
Energy of MO: 3 occ -5.623240e-01 -1.530174e+01
Energy of MO: 4 occ -4.990243e-01 -1.357925e+01
Energy of MO: 5 occ -4.428101e-01 -1.204957e+01
Energy of MO: 6 occ -4.364763e-01 -1.187722e+01
Energy of MO: 7 unocc 1.458265e-01 3.968174e+00
Energy of MO: 8 unocc 1.466778e-01 3.991338e+00
Energy of MO: 9 unocc 1.509550e-01 4.107727e+00
Energy of MO: 10 unocc 1.540690e-01 4.192463e+00
Energy of MO: 11 unocc 1.736408e-01 4.725044e+00
Energy of MO: 12 unocc 1.783200e-01 4.852373e+00
Energy of MO: 13 unocc 1.840249e-01 5.007614e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299669e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185498e+01 5.947090e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02
Elapsed time(omp) for the SCF = 0.039183[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.121469e-06 1.393634e-04
Core repulsion: 2.185498e+01 5.947090e+02
Electronic
(inc. core rep.): -1.212596e+01 -3.299669e+02
Total: -1.212596e+01 -3.299667e+02
Error: 8.029879e-10 2.185059e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06
Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03
Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04
Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01
Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01
Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01
Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01
Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02
Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04
Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04
Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02
Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02
Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02
Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02
Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.629628e-06 0.000000e+00
SCF iter 1 8.096873e-07 9.944830e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267358e+00 -3.448685e+01
Energy of MO: 1 occ -8.274655e-01 -2.251666e+01
Energy of MO: 2 occ -5.676766e-01 -1.544739e+01
Energy of MO: 3 occ -5.623282e-01 -1.530185e+01
Energy of MO: 4 occ -4.990281e-01 -1.357936e+01
Energy of MO: 5 occ -4.428092e-01 -1.204955e+01
Energy of MO: 6 occ -4.364825e-01 -1.187739e+01
Energy of MO: 7 unocc 1.458297e-01 3.968260e+00
Energy of MO: 8 unocc 1.466836e-01 3.991497e+00
Energy of MO: 9 unocc 1.509551e-01 4.107729e+00
Energy of MO: 10 unocc 1.540736e-01 4.192591e+00
Energy of MO: 11 unocc 1.736425e-01 4.725092e+00
Energy of MO: 12 unocc 1.783262e-01 4.852542e+00
Energy of MO: 13 unocc 1.840225e-01 5.007546e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212597e+01 -3.299671e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185509e+01 5.947119e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02
Elapsed time(omp) for the SCF = 0.039173[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.151179e-05 3.132542e-04
Core repulsion: 2.185509e+01 5.947119e+02
Electronic
(inc. core rep.): -1.212597e+01 -3.299671e+02
Total: -1.212596e+01 -3.299667e+02
Error: 1.819158e-09 4.950221e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06
Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03
Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04
Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01
Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01
Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01
Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01
Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02
Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04
Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03
Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01
Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02
Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02
Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02
Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.716332e-06 0.000000e+00
SCF iter 1 1.149424e-06 1.408740e-05
SCF iter 2 4.139142e-07 4.346784e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267367e+00 -3.448710e+01
Energy of MO: 1 occ -8.274822e-01 -2.251712e+01
Energy of MO: 2 occ -5.676720e-01 -1.544726e+01
Energy of MO: 3 occ -5.623341e-01 -1.530201e+01
Energy of MO: 4 occ -4.990336e-01 -1.357950e+01
Energy of MO: 5 occ -4.428078e-01 -1.204951e+01
Energy of MO: 6 occ -4.364913e-01 -1.187763e+01
Energy of MO: 7 unocc 1.458341e-01 3.968379e+00
Energy of MO: 8 unocc 1.466918e-01 3.991719e+00
Energy of MO: 9 unocc 1.509551e-01 4.107729e+00
Energy of MO: 10 unocc 1.540801e-01 4.192768e+00
Energy of MO: 11 unocc 1.736450e-01 4.725160e+00
Energy of MO: 12 unocc 1.783349e-01 4.852777e+00
Energy of MO: 13 unocc 1.840189e-01 5.007450e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212598e+01 -3.299673e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185524e+01 5.947161e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02
Elapsed time(omp) for the SCF = 0.039949[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.043683e-05 5.561189e-04
Core repulsion: 2.185524e+01 5.947161e+02
Electronic
(inc. core rep.): -1.212598e+01 -3.299673e+02
Total: -1.212596e+01 -3.299667e+02
Error: 3.230431e-09 8.790521e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06
Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03
Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04
Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01
Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01
Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01
Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01
Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02
Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04
Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03
Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01
Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02
Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02
Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02
Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.577550e-06 0.000000e+00
SCF iter 1 1.402234e-06 1.731568e-05
SCF iter 2 5.002233e-07 5.310919e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267379e+00 -3.448742e+01
Energy of MO: 1 occ -8.275036e-01 -2.251770e+01
Energy of MO: 2 occ -5.676661e-01 -1.544710e+01
Energy of MO: 3 occ -5.623417e-01 -1.530222e+01
Energy of MO: 4 occ -4.990405e-01 -1.357969e+01
Energy of MO: 5 occ -4.428061e-01 -1.204946e+01
Energy of MO: 6 occ -4.365025e-01 -1.187793e+01
Energy of MO: 7 unocc 1.458396e-01 3.968529e+00
Energy of MO: 8 unocc 1.467023e-01 3.992006e+00
Energy of MO: 9 unocc 1.509551e-01 4.107731e+00
Energy of MO: 10 unocc 1.540885e-01 4.192996e+00
Energy of MO: 11 unocc 1.736482e-01 4.725247e+00
Energy of MO: 12 unocc 1.783460e-01 4.853079e+00
Energy of MO: 13 unocc 1.840145e-01 5.007328e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212599e+01 -3.299676e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185543e+01 5.947214e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02
Elapsed time(omp) for the SCF = 0.039571[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.187528e-05 8.673774e-04
Core repulsion: 2.185543e+01 5.947214e+02
Electronic
(inc. core rep.): -1.212599e+01 -3.299676e+02
Total: -1.212596e+01 -3.299667e+02
Error: 5.011284e-09 1.363651e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06
Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03
Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04
Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01
Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01
Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01
Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01
Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02
Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04
Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03
Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01
Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01
Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02
Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02
Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.214736[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 1.87[s]. <<<<<
>>>>> Elapsed time: 2[s]. <<<<<
>>>>> Elapsed time(OMP): 1.9328[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_force.in 0000644 0001750 0001750 00000001264 12423226372 016115 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 0
dt 0.05
MD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_opt_gediis.dat 0000644 0001750 0001750 00000272702 12423226372 020155 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/8/23(Fri.) 16:8:3 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.889726e-01 1.889726e-01 0.000000e+00 -1.000000e-01 1.000000e-01 0.000000e+00
Atom coordinates: 1 C 3.200818e+00 0.000000e+00 -1.889726e-01 1.693800e+00 0.000000e+00 -1.000000e-01
Atom coordinates: 2 H -7.199857e-01 2.156367e+00 0.000000e+00 -3.810000e-01 1.141100e+00 0.000000e+00
Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01
Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01
Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01
Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Optimization conditions:
Method: GEDIIS
Total steps: 50
Electronic eigenstate: 0
Max gradient: 0.000450
Rms gradient: 0.000300
Initial trust radius: 0.300000
Max size of the optimization step: 0.300000
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | optimization |
method | gediis | total_steps | 50 | electronic_state | 0 | max_gradient | 0.00045 | rms_gradient | 0.00030 |
optimization_end | geometry | c | -0.1000 | 0.1000 | 0.0000 | c | 1.6938 | 0.0000 | -0.1000 |
h | -0.381 | 1.1411 | 0.0000 | h | -0.2681 | -0.5205 | -0.9016 | h | -0.3681 |
-0.4725 | 0.8016 | h | 1.9519 | 0.5200 | -0.9007 | h | 1.8519 | 0.5300 | 0.8007 |
h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
********** DONE: Parse input ***********
********** START: Geometry optimization **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.268788e-01 0.000000e+00
SCF iter 2 6.813041e-02 3.625677e-01
SCF iter 3 3.735853e-02 2.567713e-01
SCF iter 4 2.054963e-02 1.606437e-01
SCF iter 5 1.131954e-02 9.305247e-02
SCF iter 6 9.751853e-05 5.212422e-02 on
SCF iter 7 1.927478e-05 4.457894e-04 on
SCF iter 8 7.018041e-06 1.028232e-04 on
SCF iter 9 3.005619e-06 3.499462e-05 on
SCF iter 10 9.523678e-07 1.153050e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.259927e+00 -3.428464e+01
Energy of MO: 1 occ -8.922997e-01 -2.428091e+01
Energy of MO: 2 occ -5.710686e-01 -1.553969e+01
Energy of MO: 3 occ -5.495756e-01 -1.495483e+01
Energy of MO: 4 occ -4.834403e-01 -1.315518e+01
Energy of MO: 5 occ -4.681431e-01 -1.273892e+01
Energy of MO: 6 occ -4.113055e-01 -1.119228e+01
Energy of MO: 7 unocc 9.040467e-02 2.460056e+00
Energy of MO: 8 unocc 1.450769e-01 3.947774e+00
Energy of MO: 9 unocc 1.572433e-01 4.278841e+00
Energy of MO: 10 unocc 1.819101e-01 4.950066e+00
Energy of MO: 11 unocc 1.930776e-01 5.253950e+00
Energy of MO: 12 unocc 1.943505e-01 5.288589e+00
Energy of MO: 13 unocc 2.057982e-01 5.600099e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.224512e+01 -3.332094e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.142362e+01 5.829710e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01
Elapsed time(omp) for the SCF = 0.089677[s].
********** DONE: PM3/PDDG-SCF **********
========== START: GEDIIS step 1
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.041555
2nd lowest eigenvalue of the augmented Hessian = 1.000000
3rd lowest eigenvalue of the augmented Hessian = 1.000000
Calculated RFO step size = 0.199742
Trust radius is 0.300000
actual energy change = -3.136514e-02
expected energy change = -2.077746e-02
actual/expected energy change = 1.509575
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02
Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02
Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04
Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01
Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01
Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01
Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01
Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.264499e+00 -3.440905e+01
Energy of MO: 1 occ -8.734271e-01 -2.376735e+01
Energy of MO: 2 occ -5.712707e-01 -1.554519e+01
Energy of MO: 3 occ -5.468360e-01 -1.488028e+01
Energy of MO: 4 occ -4.681962e-01 -1.274037e+01
Energy of MO: 5 occ -4.602040e-01 -1.252289e+01
Energy of MO: 6 occ -4.367181e-01 -1.188380e+01
Energy of MO: 7 unocc 1.170424e-01 3.184912e+00
Energy of MO: 8 unocc 1.473531e-01 4.009715e+00
Energy of MO: 9 unocc 1.588574e-01 4.322765e+00
Energy of MO: 10 unocc 1.754122e-01 4.773247e+00
Energy of MO: 11 unocc 1.845414e-01 5.021668e+00
Energy of MO: 12 unocc 1.911855e-01 5.202465e+00
Energy of MO: 13 unocc 2.002868e-01 5.450124e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.227649e+01 -3.340629e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.148266e+01 5.845776e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01
====== Optimization Logs ======
Energy difference: -3.136514e-02 [a.u.]
Max gradient: 1.235168e-01 [a.u.]
Rms gradient: 4.246652e-02 [a.u.]
========== START: GEDIIS step 2
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.037153
2nd lowest eigenvalue of the augmented Hessian = 0.422547
3rd lowest eigenvalue of the augmented Hessian = 1.000000
Calculated RFO step size = 0.293261
Trust radius is 0.300000
actual energy change = -1.802074e-02
expected energy change = -1.857656e-02
actual/expected energy change = 0.970080
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02
Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02
Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03
Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01
Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01
Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01
Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01
Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.286776e+00 -3.501524e+01
Energy of MO: 1 occ -8.457143e-01 -2.301324e+01
Energy of MO: 2 occ -5.741426e-01 -1.562334e+01
Energy of MO: 3 occ -5.472186e-01 -1.489069e+01
Energy of MO: 4 occ -4.998981e-01 -1.360303e+01
Energy of MO: 5 occ -4.417800e-01 -1.202154e+01
Energy of MO: 6 occ -4.223537e-01 -1.149292e+01
Energy of MO: 7 unocc 1.375516e-01 3.743000e+00
Energy of MO: 8 unocc 1.487751e-01 4.048409e+00
Energy of MO: 9 unocc 1.536232e-01 4.180332e+00
Energy of MO: 10 unocc 1.695307e-01 4.613201e+00
Energy of MO: 11 unocc 1.784247e-01 4.855221e+00
Energy of MO: 12 unocc 1.837007e-01 4.998790e+00
Energy of MO: 13 unocc 1.986203e-01 5.404778e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229451e+01 -3.345532e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.171391e+01 5.908703e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02
====== Optimization Logs ======
Energy difference: -1.802074e-02 [a.u.]
Max gradient: 9.653856e-02 [a.u.]
Rms gradient: 2.687443e-02 [a.u.]
========== START: GEDIIS step 3
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.003292
2nd lowest eigenvalue of the augmented Hessian = 0.495485
3rd lowest eigenvalue of the augmented Hessian = 1.000000
Calculated RFO step size = 0.056675
Trust radius is 0.300000
actual energy change = -2.222913e-03
expected energy change = -1.646013e-03
actual/expected energy change = 1.350483
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02
Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02
Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03
Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01
Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01
Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01
Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01
Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.284867e+00 -3.496330e+01
Energy of MO: 1 occ -8.523825e-01 -2.319469e+01
Energy of MO: 2 occ -5.724612e-01 -1.557759e+01
Energy of MO: 3 occ -5.487359e-01 -1.493198e+01
Energy of MO: 4 occ -4.936554e-01 -1.343315e+01
Energy of MO: 5 occ -4.451960e-01 -1.211450e+01
Energy of MO: 6 occ -4.285238e-01 -1.166082e+01
Energy of MO: 7 unocc 1.373054e-01 3.736300e+00
Energy of MO: 8 unocc 1.498948e-01 4.078878e+00
Energy of MO: 9 unocc 1.592262e-01 4.332800e+00
Energy of MO: 10 unocc 1.714679e-01 4.665917e+00
Energy of MO: 11 unocc 1.750762e-01 4.764105e+00
Energy of MO: 12 unocc 1.864207e-01 5.072807e+00
Energy of MO: 13 unocc 1.981057e-01 5.390774e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229673e+01 -3.346137e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.170727e+01 5.906896e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02
====== Optimization Logs ======
Energy difference: -2.222913e-03 [a.u.]
Max gradient: 3.011362e-02 [a.u.]
Rms gradient: 1.379044e-02 [a.u.]
========== START: GEDIIS step 4
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.003478
2nd lowest eigenvalue of the augmented Hessian = 0.455108
3rd lowest eigenvalue of the augmented Hessian = 0.826874
Calculated RFO step size = 0.083981
Trust radius is 0.300000
actual energy change = -2.499199e-03
expected energy change = -1.738839e-03
actual/expected energy change = 1.437281
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02
Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02
Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02
Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01
Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01
Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01
Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01
Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.290270e+00 -3.511031e+01
Energy of MO: 1 occ -8.580032e-01 -2.334764e+01
Energy of MO: 2 occ -5.706416e-01 -1.552807e+01
Energy of MO: 3 occ -5.527806e-01 -1.504205e+01
Energy of MO: 4 occ -4.965469e-01 -1.351184e+01
Energy of MO: 5 occ -4.442286e-01 -1.208817e+01
Energy of MO: 6 occ -4.315861e-01 -1.174415e+01
Energy of MO: 7 unocc 1.380535e-01 3.756657e+00
Energy of MO: 8 unocc 1.524091e-01 4.147296e+00
Energy of MO: 9 unocc 1.625866e-01 4.424241e+00
Energy of MO: 10 unocc 1.698114e-01 4.620841e+00
Energy of MO: 11 unocc 1.773861e-01 4.826960e+00
Energy of MO: 12 unocc 1.899711e-01 5.169418e+00
Energy of MO: 13 unocc 1.973021e-01 5.368906e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229923e+01 -3.346817e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.178571e+01 5.928241e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02
====== Optimization Logs ======
Energy difference: -2.499199e-03 [a.u.]
Max gradient: 1.802741e-02 [a.u.]
Rms gradient: 9.797423e-03 [a.u.]
========== START: GEDIIS step 5
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.002164
2nd lowest eigenvalue of the augmented Hessian = 0.236908
3rd lowest eigenvalue of the augmented Hessian = 0.838349
Calculated RFO step size = 0.089999
Trust radius is 0.300000
actual energy change = -1.329674e-03
expected energy change = -1.081790e-03
actual/expected energy change = 1.229143
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02
Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02
Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02
Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01
Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01
Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01
Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01
Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297479e+00 -3.530649e+01
Energy of MO: 1 occ -8.613893e-01 -2.343978e+01
Energy of MO: 2 occ -5.689867e-01 -1.548304e+01
Energy of MO: 3 occ -5.565941e-01 -1.514582e+01
Energy of MO: 4 occ -5.036479e-01 -1.370507e+01
Energy of MO: 5 occ -4.409445e-01 -1.199881e+01
Energy of MO: 6 occ -4.319315e-01 -1.175355e+01
Energy of MO: 7 unocc 1.391189e-01 3.785649e+00
Energy of MO: 8 unocc 1.548921e-01 4.214863e+00
Energy of MO: 9 unocc 1.629424e-01 4.433925e+00
Energy of MO: 10 unocc 1.673686e-01 4.554369e+00
Energy of MO: 11 unocc 1.816904e-01 4.944088e+00
Energy of MO: 12 unocc 1.921546e-01 5.228836e+00
Energy of MO: 13 unocc 1.969902e-01 5.360418e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230056e+01 -3.347179e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.187969e+01 5.953813e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02
====== Optimization Logs ======
Energy difference: -1.329674e-03 [a.u.]
Max gradient: 1.211386e-02 [a.u.]
Rms gradient: 6.016376e-03 [a.u.]
========== START: GEDIIS step 6
Taking GEDIIS step.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000626
2nd lowest eigenvalue of the augmented Hessian = 0.181699
3rd lowest eigenvalue of the augmented Hessian = 0.827881
Calculated RFO step size = 0.043007
Trust radius is 0.300000
actual energy change = -3.100328e-04
expected energy change = -3.633666e-04
actual/expected energy change = 0.853223
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02
Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02
Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02
Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01
Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01
Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01
Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01
Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.298741e+00 -3.534083e+01
Energy of MO: 1 occ -8.620567e-01 -2.345795e+01
Energy of MO: 2 occ -5.680605e-01 -1.545784e+01
Energy of MO: 3 occ -5.573764e-01 -1.516711e+01
Energy of MO: 4 occ -5.060559e-01 -1.377059e+01
Energy of MO: 5 occ -4.394763e-01 -1.195886e+01
Energy of MO: 6 occ -4.318762e-01 -1.175204e+01
Energy of MO: 7 unocc 1.392696e-01 3.789750e+00
Energy of MO: 8 unocc 1.556199e-01 4.234666e+00
Energy of MO: 9 unocc 1.627178e-01 4.427813e+00
Energy of MO: 10 unocc 1.664733e-01 4.530005e+00
Energy of MO: 11 unocc 1.829564e-01 4.978537e+00
Energy of MO: 12 unocc 1.925295e-01 5.239037e+00
Energy of MO: 13 unocc 1.966717e-01 5.351752e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230105e+01 -3.347312e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.189507e+01 5.958000e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02
====== Optimization Logs ======
Energy difference: -4.889739e-04 [a.u.]
Max gradient: 1.183922e-02 [a.u.]
Rms gradient: 5.151528e-03 [a.u.]
========== START: GEDIIS step 7
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.001494
2nd lowest eigenvalue of the augmented Hessian = 0.102788
3rd lowest eigenvalue of the augmented Hessian = 0.584121
Calculated RFO step size = 0.106706
Trust radius is 0.300000
actual energy change = -9.428358e-04
expected energy change = -7.470878e-04
actual/expected energy change = 1.262015
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02
Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02
Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02
Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01
Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01
Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01
Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01
Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.298920e+00 -3.534569e+01
Energy of MO: 1 occ -8.655015e-01 -2.355168e+01
Energy of MO: 2 occ -5.642310e-01 -1.535363e+01
Energy of MO: 3 occ -5.587913e-01 -1.520561e+01
Energy of MO: 4 occ -5.098800e-01 -1.387465e+01
Energy of MO: 5 occ -4.366164e-01 -1.188103e+01
Energy of MO: 6 occ -4.332556e-01 -1.178958e+01
Energy of MO: 7 unocc 1.388652e-01 3.778743e+00
Energy of MO: 8 unocc 1.572901e-01 4.280116e+00
Energy of MO: 9 unocc 1.628616e-01 4.431724e+00
Energy of MO: 10 unocc 1.648717e-01 4.486423e+00
Energy of MO: 11 unocc 1.852310e-01 5.040434e+00
Energy of MO: 12 unocc 1.935793e-01 5.267603e+00
Energy of MO: 13 unocc 1.955682e-01 5.321725e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230199e+01 -3.347569e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.189935e+01 5.959164e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02
====== Optimization Logs ======
Energy difference: -9.428358e-04 [a.u.]
Max gradient: 8.962959e-03 [a.u.]
Rms gradient: 4.504915e-03 [a.u.]
========== START: GEDIIS step 8
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000434
2nd lowest eigenvalue of the augmented Hessian = 0.081342
3rd lowest eigenvalue of the augmented Hessian = 0.537440
Calculated RFO step size = 0.052119
Trust radius is 0.300000
actual energy change = -3.128443e-04
expected energy change = -2.167681e-04
actual/expected energy change = 1.443221
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02
Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02
Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02
Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01
Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01
Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01
Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01
Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296378e+00 -3.527651e+01
Energy of MO: 1 occ -8.674706e-01 -2.360526e+01
Energy of MO: 2 occ -5.617389e-01 -1.528582e+01
Energy of MO: 3 occ -5.587262e-01 -1.520383e+01
Energy of MO: 4 occ -5.096222e-01 -1.386764e+01
Energy of MO: 5 occ -4.361892e-01 -1.186941e+01
Energy of MO: 6 occ -4.345432e-01 -1.182462e+01
Energy of MO: 7 unocc 1.381566e-01 3.759463e+00
Energy of MO: 8 unocc 1.576599e-01 4.290178e+00
Energy of MO: 9 unocc 1.632436e-01 4.442121e+00
Energy of MO: 10 unocc 1.646495e-01 4.480376e+00
Energy of MO: 11 unocc 1.853414e-01 5.043435e+00
Energy of MO: 12 unocc 1.937826e-01 5.273135e+00
Energy of MO: 13 unocc 1.949328e-01 5.304433e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230230e+01 -3.347654e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.186929e+01 5.950984e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02
====== Optimization Logs ======
Energy difference: -3.128443e-04 [a.u.]
Max gradient: 1.094379e-02 [a.u.]
Rms gradient: 3.741262e-03 [a.u.]
========== START: GEDIIS step 9
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000306
2nd lowest eigenvalue of the augmented Hessian = 0.070907
3rd lowest eigenvalue of the augmented Hessian = 0.445111
Calculated RFO step size = 0.042165
Trust radius is 0.300000
actual energy change = -1.967718e-04
expected energy change = -1.530912e-04
actual/expected energy change = 1.285324
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02
Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02
Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02
Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01
Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01
Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01
Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01
Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.292441e+00 -3.516939e+01
Energy of MO: 1 occ -8.688024e-01 -2.364151e+01
Energy of MO: 2 occ -5.593718e-01 -1.522140e+01
Energy of MO: 3 occ -5.581261e-01 -1.518751e+01
Energy of MO: 4 occ -5.080834e-01 -1.382576e+01
Energy of MO: 5 occ -4.366594e-01 -1.188220e+01
Energy of MO: 6 occ -4.354880e-01 -1.185033e+01
Energy of MO: 7 unocc 1.372737e-01 3.735437e+00
Energy of MO: 8 unocc 1.575652e-01 4.287602e+00
Energy of MO: 9 unocc 1.637156e-01 4.454964e+00
Energy of MO: 10 unocc 1.646141e-01 4.479413e+00
Energy of MO: 11 unocc 1.847479e-01 5.027286e+00
Energy of MO: 12 unocc 1.935864e-01 5.267795e+00
Energy of MO: 13 unocc 1.943734e-01 5.289212e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230250e+01 -3.347707e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.182098e+01 5.937837e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02
====== Optimization Logs ======
Energy difference: -1.967718e-04 [a.u.]
Max gradient: 8.189068e-03 [a.u.]
Rms gradient: 2.765758e-03 [a.u.]
========== START: GEDIIS step 10
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000090
2nd lowest eigenvalue of the augmented Hessian = 0.072268
3rd lowest eigenvalue of the augmented Hessian = 0.376901
Calculated RFO step size = 0.016380
Trust radius is 0.300000
actual energy change = -6.043489e-05
expected energy change = -4.490882e-05
actual/expected energy change = 1.345724
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02
Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02
Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02
Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01
Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01
Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01
Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01
Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.290228e+00 -3.510916e+01
Energy of MO: 1 occ -8.689269e-01 -2.364489e+01
Energy of MO: 2 occ -5.583779e-01 -1.519436e+01
Energy of MO: 3 occ -5.577194e-01 -1.517644e+01
Energy of MO: 4 occ -5.070459e-01 -1.379753e+01
Energy of MO: 5 occ -4.369611e-01 -1.189041e+01
Energy of MO: 6 occ -4.357998e-01 -1.185881e+01
Energy of MO: 7 unocc 1.368648e-01 3.724310e+00
Energy of MO: 8 unocc 1.573164e-01 4.280831e+00
Energy of MO: 9 unocc 1.639715e-01 4.461928e+00
Energy of MO: 10 unocc 1.644841e-01 4.475876e+00
Energy of MO: 11 unocc 1.842503e-01 5.013747e+00
Energy of MO: 12 unocc 1.934348e-01 5.263671e+00
Energy of MO: 13 unocc 1.940290e-01 5.279840e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230256e+01 -3.347724e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.179297e+01 5.930216e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02
====== Optimization Logs ======
Energy difference: -6.043489e-05 [a.u.]
Max gradient: 3.320527e-03 [a.u.]
Rms gradient: 1.614915e-03 [a.u.]
========== START: GEDIIS step 11
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000037
2nd lowest eigenvalue of the augmented Hessian = 0.074216
3rd lowest eigenvalue of the augmented Hessian = 0.302528
Calculated RFO step size = 0.009571
Trust radius is 0.300000
actual energy change = -2.504858e-05
expected energy change = -1.847688e-05
actual/expected energy change = 1.355671
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02
Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02
Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02
Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01
Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01
Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01
Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01
Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289118e+00 -3.507897e+01
Energy of MO: 1 occ -8.687065e-01 -2.363890e+01
Energy of MO: 2 occ -5.578910e-01 -1.518111e+01
Energy of MO: 3 occ -5.575407e-01 -1.517158e+01
Energy of MO: 4 occ -5.066259e-01 -1.378610e+01
Energy of MO: 5 occ -4.369254e-01 -1.188944e+01
Energy of MO: 6 occ -4.358953e-01 -1.186141e+01
Energy of MO: 7 unocc 1.367004e-01 3.719838e+00
Energy of MO: 8 unocc 1.571329e-01 4.275839e+00
Energy of MO: 9 unocc 1.640656e-01 4.464489e+00
Energy of MO: 10 unocc 1.642482e-01 4.469457e+00
Energy of MO: 11 unocc 1.840282e-01 5.007701e+00
Energy of MO: 12 unocc 1.933561e-01 5.261531e+00
Energy of MO: 13 unocc 1.937864e-01 5.273239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230259e+01 -3.347731e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177841e+01 5.926253e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02
====== Optimization Logs ======
Energy difference: -2.504858e-05 [a.u.]
Max gradient: 2.185597e-03 [a.u.]
Rms gradient: 1.128586e-03 [a.u.]
========== START: GEDIIS step 12
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000020
2nd lowest eigenvalue of the augmented Hessian = 0.073644
3rd lowest eigenvalue of the augmented Hessian = 0.245777
Calculated RFO step size = 0.007198
Trust radius is 0.300000
actual energy change = -1.476561e-05
expected energy change = -9.903022e-06
actual/expected energy change = 1.491021
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02
Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02
Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02
Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01
Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01
Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01
Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01
Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288666e+00 -3.506666e+01
Energy of MO: 1 occ -8.685071e-01 -2.363347e+01
Energy of MO: 2 occ -5.576634e-01 -1.517492e+01
Energy of MO: 3 occ -5.574443e-01 -1.516895e+01
Energy of MO: 4 occ -5.066297e-01 -1.378621e+01
Energy of MO: 5 occ -4.367594e-01 -1.188492e+01
Energy of MO: 6 occ -4.358604e-01 -1.186046e+01
Energy of MO: 7 unocc 1.366478e-01 3.718405e+00
Energy of MO: 8 unocc 1.570522e-01 4.273643e+00
Energy of MO: 9 unocc 1.640006e-01 4.462719e+00
Energy of MO: 10 unocc 1.640631e-01 4.464420e+00
Energy of MO: 11 unocc 1.840264e-01 5.007653e+00
Energy of MO: 12 unocc 1.932818e-01 5.259508e+00
Energy of MO: 13 unocc 1.936683e-01 5.270024e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230260e+01 -3.347735e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177214e+01 5.924550e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02
====== Optimization Logs ======
Energy difference: -1.476561e-05 [a.u.]
Max gradient: 2.540788e-03 [a.u.]
Rms gradient: 9.198483e-04 [a.u.]
========== START: GEDIIS step 13
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000022
2nd lowest eigenvalue of the augmented Hessian = 0.070070
3rd lowest eigenvalue of the augmented Hessian = 0.185482
Calculated RFO step size = 0.009828
Trust radius is 0.300000
actual energy change = -1.623468e-05
expected energy change = -1.118768e-05
actual/expected energy change = 1.451121
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02
Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02
Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02
Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01
Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01
Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01
Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01
Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288425e+00 -3.506011e+01
Energy of MO: 1 occ -8.683982e-01 -2.363051e+01
Energy of MO: 2 occ -5.575681e-01 -1.517232e+01
Energy of MO: 3 occ -5.572565e-01 -1.516384e+01
Energy of MO: 4 occ -5.068605e-01 -1.379249e+01
Energy of MO: 5 occ -4.365241e-01 -1.187852e+01
Energy of MO: 6 occ -4.357696e-01 -1.185799e+01
Energy of MO: 7 unocc 1.366182e-01 3.717599e+00
Energy of MO: 8 unocc 1.570360e-01 4.273200e+00
Energy of MO: 9 unocc 1.637306e-01 4.455373e+00
Energy of MO: 10 unocc 1.640078e-01 4.462916e+00
Energy of MO: 11 unocc 1.841556e-01 5.011168e+00
Energy of MO: 12 unocc 1.931848e-01 5.256869e+00
Energy of MO: 13 unocc 1.936063e-01 5.268339e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230262e+01 -3.347739e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176860e+01 5.923586e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02
====== Optimization Logs ======
Energy difference: -1.623468e-05 [a.u.]
Max gradient: 2.432440e-03 [a.u.]
Rms gradient: 8.323430e-04 [a.u.]
========== START: GEDIIS step 14
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000021
2nd lowest eigenvalue of the augmented Hessian = 0.062034
3rd lowest eigenvalue of the augmented Hessian = 0.149565
Calculated RFO step size = 0.011292
Trust radius is 0.300000
actual energy change = -1.485371e-05
expected energy change = -1.031097e-05
actual/expected energy change = 1.440574
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02
Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02
Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02
Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01
Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01
Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01
Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01
Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288432e+00 -3.506030e+01
Energy of MO: 1 occ -8.685126e-01 -2.363362e+01
Energy of MO: 2 occ -5.575415e-01 -1.517160e+01
Energy of MO: 3 occ -5.571004e-01 -1.515960e+01
Energy of MO: 4 occ -5.071787e-01 -1.380115e+01
Energy of MO: 5 occ -4.363317e-01 -1.187329e+01
Energy of MO: 6 occ -4.357216e-01 -1.185668e+01
Energy of MO: 7 unocc 1.366010e-01 3.717132e+00
Energy of MO: 8 unocc 1.571050e-01 4.275079e+00
Energy of MO: 9 unocc 1.635748e-01 4.451131e+00
Energy of MO: 10 unocc 1.639449e-01 4.461204e+00
Energy of MO: 11 unocc 1.843473e-01 5.016385e+00
Energy of MO: 12 unocc 1.931575e-01 5.256125e+00
Energy of MO: 13 unocc 1.935784e-01 5.267579e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230263e+01 -3.347743e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176857e+01 5.923577e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02
====== Optimization Logs ======
Energy difference: -1.485371e-05 [a.u.]
Max gradient: 1.931642e-03 [a.u.]
Rms gradient: 7.953399e-04 [a.u.]
========== START: GEDIIS step 15
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000017
2nd lowest eigenvalue of the augmented Hessian = 0.053875
3rd lowest eigenvalue of the augmented Hessian = 0.134921
Calculated RFO step size = 0.010867
Trust radius is 0.300000
actual energy change = -1.165772e-05
expected energy change = -8.437354e-06
actual/expected energy change = 1.381680
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02
Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02
Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02
Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01
Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01
Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01
Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01
Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288626e+00 -3.506558e+01
Energy of MO: 1 occ -8.688351e-01 -2.364239e+01
Energy of MO: 2 occ -5.575216e-01 -1.517105e+01
Energy of MO: 3 occ -5.570701e-01 -1.515877e+01
Energy of MO: 4 occ -5.074241e-01 -1.380782e+01
Energy of MO: 5 occ -4.362348e-01 -1.187065e+01
Energy of MO: 6 occ -4.357987e-01 -1.185878e+01
Energy of MO: 7 unocc 1.365913e-01 3.716868e+00
Energy of MO: 8 unocc 1.572351e-01 4.278620e+00
Energy of MO: 9 unocc 1.636017e-01 4.451864e+00
Energy of MO: 10 unocc 1.639078e-01 4.460194e+00
Energy of MO: 11 unocc 1.845115e-01 5.020853e+00
Energy of MO: 12 unocc 1.932443e-01 5.258488e+00
Energy of MO: 13 unocc 1.935557e-01 5.266961e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230264e+01 -3.347746e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177138e+01 5.924343e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02
====== Optimization Logs ======
Energy difference: -1.165772e-05 [a.u.]
Max gradient: 1.705972e-03 [a.u.]
Rms gradient: 7.314212e-04 [a.u.]
========== START: GEDIIS step 16
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000010
2nd lowest eigenvalue of the augmented Hessian = 0.051256
3rd lowest eigenvalue of the augmented Hessian = 0.130268
Calculated RFO step size = 0.007010
Trust radius is 0.300000
actual energy change = -6.475279e-06
expected energy change = -4.752309e-06
actual/expected energy change = 1.362554
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02
Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02
Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02
Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01
Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01
Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01
Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01
Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288847e+00 -3.507160e+01
Energy of MO: 1 occ -8.691562e-01 -2.365113e+01
Energy of MO: 2 occ -5.575065e-01 -1.517065e+01
Energy of MO: 3 occ -5.571489e-01 -1.516091e+01
Energy of MO: 4 occ -5.074825e-01 -1.380941e+01
Energy of MO: 5 occ -4.362356e-01 -1.187067e+01
Energy of MO: 6 occ -4.359668e-01 -1.186335e+01
Energy of MO: 7 unocc 1.365921e-01 3.716890e+00
Energy of MO: 8 unocc 1.573459e-01 4.281633e+00
Energy of MO: 9 unocc 1.637509e-01 4.455925e+00
Energy of MO: 10 unocc 1.639131e-01 4.460338e+00
Energy of MO: 11 unocc 1.845700e-01 5.022445e+00
Energy of MO: 12 unocc 1.933809e-01 5.262204e+00
Energy of MO: 13 unocc 1.935370e-01 5.266452e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347748e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177473e+01 5.925253e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02
====== Optimization Logs ======
Energy difference: -6.475279e-06 [a.u.]
Max gradient: 1.321247e-03 [a.u.]
Rms gradient: 5.466399e-04 [a.u.]
========== START: GEDIIS step 17
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000005
2nd lowest eigenvalue of the augmented Hessian = 0.051913
3rd lowest eigenvalue of the augmented Hessian = 0.126686
Calculated RFO step size = 0.004182
Trust radius is 0.300000
actual energy change = -3.406810e-06
expected energy change = -2.432170e-06
actual/expected energy change = 1.400728
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02
Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02
Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02
Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01
Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01
Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01
Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01
Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288987e+00 -3.507540e+01
Energy of MO: 1 occ -8.693304e-01 -2.365587e+01
Energy of MO: 2 occ -5.575020e-01 -1.517052e+01
Energy of MO: 3 occ -5.572433e-01 -1.516348e+01
Energy of MO: 4 occ -5.074333e-01 -1.380807e+01
Energy of MO: 5 occ -4.362674e-01 -1.187153e+01
Energy of MO: 6 occ -4.361132e-01 -1.186734e+01
Energy of MO: 7 unocc 1.366003e-01 3.717113e+00
Energy of MO: 8 unocc 1.573982e-01 4.283059e+00
Energy of MO: 9 unocc 1.638803e-01 4.459447e+00
Energy of MO: 10 unocc 1.639424e-01 4.461136e+00
Energy of MO: 11 unocc 1.845570e-01 5.022092e+00
Energy of MO: 12 unocc 1.934773e-01 5.264827e+00
Energy of MO: 13 unocc 1.935293e-01 5.266241e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347749e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177688e+01 5.925838e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02
====== Optimization Logs ======
Energy difference: -3.406810e-06 [a.u.]
Max gradient: 1.089635e-03 [a.u.]
Rms gradient: 3.393079e-04 [a.u.]
========== START: GEDIIS step 18
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000003
2nd lowest eigenvalue of the augmented Hessian = 0.052078
3rd lowest eigenvalue of the augmented Hessian = 0.119209
Calculated RFO step size = 0.003655
Trust radius is 0.300000
actual energy change = -2.357646e-06
expected energy change = -1.642783e-06
actual/expected energy change = 1.435154
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02
Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02
Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02
Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01
Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01
Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01
Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01
Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289053e+00 -3.507720e+01
Energy of MO: 1 occ -8.693719e-01 -2.365700e+01
Energy of MO: 2 occ -5.575078e-01 -1.517068e+01
Energy of MO: 3 occ -5.573137e-01 -1.516540e+01
Energy of MO: 4 occ -5.073656e-01 -1.380623e+01
Energy of MO: 5 occ -4.362905e-01 -1.187216e+01
Energy of MO: 6 occ -4.361984e-01 -1.186966e+01
Energy of MO: 7 unocc 1.366123e-01 3.717438e+00
Energy of MO: 8 unocc 1.574074e-01 4.283308e+00
Energy of MO: 9 unocc 1.639206e-01 4.460541e+00
Energy of MO: 10 unocc 1.639993e-01 4.462683e+00
Energy of MO: 11 unocc 1.845231e-01 5.021168e+00
Energy of MO: 12 unocc 1.934971e-01 5.265366e+00
Energy of MO: 13 unocc 1.935538e-01 5.266908e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177788e+01 5.926111e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02
====== Optimization Logs ======
Energy difference: -2.357646e-06 [a.u.]
Max gradient: 5.626334e-04 [a.u.]
Rms gradient: 2.560687e-04 [a.u.]
========== START: GEDIIS step 19
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000003
2nd lowest eigenvalue of the augmented Hessian = 0.050991
3rd lowest eigenvalue of the augmented Hessian = 0.104926
Calculated RFO step size = 0.003852
Trust radius is 0.300000
actual energy change = -1.910524e-06
expected energy change = -1.344828e-06
actual/expected energy change = 1.420646
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02
Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02
Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02
Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01
Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01
Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01
Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01
Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289064e+00 -3.507750e+01
Energy of MO: 1 occ -8.693095e-01 -2.365531e+01
Energy of MO: 2 occ -5.575173e-01 -1.517094e+01
Energy of MO: 3 occ -5.573560e-01 -1.516655e+01
Energy of MO: 4 occ -5.073168e-01 -1.380490e+01
Energy of MO: 5 occ -4.362864e-01 -1.187205e+01
Energy of MO: 6 occ -4.362227e-01 -1.187032e+01
Energy of MO: 7 unocc 1.366262e-01 3.717818e+00
Energy of MO: 8 unocc 1.573867e-01 4.282745e+00
Energy of MO: 9 unocc 1.639148e-01 4.460384e+00
Energy of MO: 10 unocc 1.640266e-01 4.463427e+00
Energy of MO: 11 unocc 1.844911e-01 5.020298e+00
Energy of MO: 12 unocc 1.934883e-01 5.265126e+00
Energy of MO: 13 unocc 1.935653e-01 5.267223e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177799e+01 5.926140e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02
====== Optimization Logs ======
Energy difference: -1.910524e-06 [a.u.]
Max gradient: 5.194529e-04 [a.u.]
Rms gradient: 2.561507e-04 [a.u.]
========== START: GEDIIS step 20
GEDIIS history is not sufficient.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000002
2nd lowest eigenvalue of the augmented Hessian = 0.048445
3rd lowest eigenvalue of the augmented Hessian = 0.092153
Calculated RFO step size = 0.003565
Trust radius is 0.300000
actual energy change = -1.398184e-06
expected energy change = -9.980795e-07
actual/expected energy change = 1.400875
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02
Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02
Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02
Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01
Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01
Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01
Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01
Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289038e+00 -3.507679e+01
Energy of MO: 1 occ -8.691891e-01 -2.365203e+01
Energy of MO: 2 occ -5.575199e-01 -1.517101e+01
Energy of MO: 3 occ -5.573755e-01 -1.516708e+01
Energy of MO: 4 occ -5.073001e-01 -1.380445e+01
Energy of MO: 5 occ -4.362521e-01 -1.187112e+01
Energy of MO: 6 occ -4.362044e-01 -1.186982e+01
Energy of MO: 7 unocc 1.366390e-01 3.718165e+00
Energy of MO: 8 unocc 1.573508e-01 4.281768e+00
Energy of MO: 9 unocc 1.638902e-01 4.459714e+00
Energy of MO: 10 unocc 1.640105e-01 4.462990e+00
Energy of MO: 11 unocc 1.844722e-01 5.019785e+00
Energy of MO: 12 unocc 1.934758e-01 5.264787e+00
Energy of MO: 13 unocc 1.935501e-01 5.266808e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177749e+01 5.926004e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02
====== Optimization Logs ======
Energy difference: -1.398184e-06 [a.u.]
Max gradient: 5.096594e-04 [a.u.]
Rms gradient: 2.448385e-04 [a.u.]
========== START: GEDIIS step 21
GEDIIS coefficients contains negative value.
Taking RFO step.
Lowest eigenvalue of the augmented Hessian = -0.000001
2nd lowest eigenvalue of the augmented Hessian = 0.045247
3rd lowest eigenvalue of the augmented Hessian = 0.088212
Calculated RFO step size = 0.002780
Trust radius is 0.300000
actual energy change = -9.018689e-07
expected energy change = -6.490187e-07
actual/expected energy change = 1.389589
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02
Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02
Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02
Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01
Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01
Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01
Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01
Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289005e+00 -3.507589e+01
Energy of MO: 1 occ -8.690759e-01 -2.364895e+01
Energy of MO: 2 occ -5.575179e-01 -1.517096e+01
Energy of MO: 3 occ -5.573832e-01 -1.516729e+01
Energy of MO: 4 occ -5.073001e-01 -1.380445e+01
Energy of MO: 5 occ -4.362195e-01 -1.187023e+01
Energy of MO: 6 occ -4.361694e-01 -1.186887e+01
Energy of MO: 7 unocc 1.366485e-01 3.718425e+00
Energy of MO: 8 unocc 1.573178e-01 4.280869e+00
Energy of MO: 9 unocc 1.638674e-01 4.459095e+00
Energy of MO: 10 unocc 1.639790e-01 4.462131e+00
Energy of MO: 11 unocc 1.844632e-01 5.019539e+00
Energy of MO: 12 unocc 1.934645e-01 5.264480e+00
Energy of MO: 13 unocc 1.935288e-01 5.266228e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177689e+01 5.925840e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02
====== Optimization Logs ======
Energy difference: -9.018689e-07 [a.u.]
Max gradient: 4.356745e-04 [a.u.]
Rms gradient: 1.974443e-04 [a.u.]
Geometry otimization met convergence criterion(^^b
********** DONE: Geometry optimization **********
Summary for memory usage:
Max Heap: 0.414272[MB].
Current Heap(Leaked): 0.010752[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 37.48[s]. <<<<<
>>>>> Elapsed time: 10[s]. <<<<<
>>>>> Elapsed time(OMP): 9.15773[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3.dat 0000644 0001750 0001750 00000013130 12423226372 015074 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.047719[s].
********** DONE: PM3-SCF **********
Summary for memory usage:
Max Heap: 0.214472[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.05[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.051156[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat 0000644 0001750 0001750 00000475035 12423226372 022750 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:32 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
RPMD conditions:
Electronic eigenstate: 1
Number of the electronic eigenstates: 1
Total steps: 5
Temperature: 300.000000[K]
Time width: 0.050000[fs]
Number of the beads in the Ring Polymer: 3
Seed: 398
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 |
max_dim | 49 | norm_tol | 0.000001 | cis_end | rpmd | total_steps | 5 | electronic_state | 1 |
temperature | 300 | num_beads | 3 | seed | 398 | dt | 0.05 | rpmd_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Ring Polymer Molecular dynamics **********
********** START: Initial calculation of electronic structure of each bead *********
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.331686e-01 0.000000e+00
SCF iter 2 7.097940e-02 3.769218e-01
SCF iter 3 3.808880e-02 2.656278e-01
SCF iter 4 2.037412e-02 1.600085e-01
SCF iter 5 1.086976e-02 8.772975e-02
SCF iter 6 4.944931e-05 4.691687e-02 on
SCF iter 7 1.582836e-05 2.708252e-04 on
SCF iter 8 5.264832e-06 9.305828e-05 on
SCF iter 9 1.920888e-06 3.069710e-05 on
SCF iter 10 3.436174e-07 9.304880e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295234e+00 -3.524540e+01
Energy of MO: 1 occ -8.485505e-01 -2.309042e+01
Energy of MO: 2 occ -5.676494e-01 -1.544665e+01
Energy of MO: 3 occ -5.617235e-01 -1.528540e+01
Energy of MO: 4 occ -4.992231e-01 -1.358466e+01
Energy of MO: 5 occ -4.385534e-01 -1.193374e+01
Energy of MO: 6 occ -4.311155e-01 -1.173134e+01
Energy of MO: 7 unocc 1.404763e-01 3.822585e+00
Energy of MO: 8 unocc 1.504912e-01 4.095106e+00
Energy of MO: 9 unocc 1.605897e-01 4.369903e+00
Energy of MO: 10 unocc 1.661613e-01 4.521514e+00
Energy of MO: 11 unocc 1.793232e-01 4.879672e+00
Energy of MO: 12 unocc 1.897419e-01 5.163181e+00
Energy of MO: 13 unocc 1.966618e-01 5.351484e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229847e+01 -3.346609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183452e+01 5.941522e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02
Elapsed time(omp) for the SCF = 0.050971[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.074585[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.197180e-02
2-th excited: norm of the residual = 5.332206e-02
3-th excited: norm of the residual = 6.583370e-02
4-th excited: norm of the residual = 6.523959e-02
Davidson iter=1
1-th excited: norm of the residual = 2.077240e-02
2-th excited: norm of the residual = 2.335965e-02
3-th excited: norm of the residual = 2.524799e-02
4-th excited: norm of the residual = 3.204841e-02
Davidson iter=2
1-th excited: norm of the residual = 5.803489e-03
2-th excited: norm of the residual = 7.151292e-03
3-th excited: norm of the residual = 4.052283e-03
4-th excited: norm of the residual = 9.438767e-03
Davidson iter=3
1-th excited: norm of the residual = 1.918716e-03
2-th excited: norm of the residual = 2.682683e-03
3-th excited: norm of the residual = 4.557274e-03
4-th excited: norm of the residual = 1.105128e-02
Davidson iter=4
1-th excited: norm of the residual = 8.983491e-04
2-th excited: norm of the residual = 1.769226e-02
3-th excited: norm of the residual = 2.908562e-03
4-th excited: norm of the residual = 2.796343e-03
Davidson iter=5
1-th excited: norm of the residual = 1.764892e-03
2-th excited: norm of the residual = 7.982108e-03
3-th excited: norm of the residual = 7.671796e-04
4-th excited: norm of the residual = 1.729431e-03
Davidson iter=6
1-th excited: norm of the residual = 3.562850e-03
2-th excited: norm of the residual = 2.674283e-03
3-th excited: norm of the residual = 4.356368e-04
4-th excited: norm of the residual = 1.032859e-03
Davidson iter=7
1-th excited: norm of the residual = 3.048495e-04
2-th excited: norm of the residual = 1.805432e-04
3-th excited: norm of the residual = 3.701087e-05
4-th excited: norm of the residual = 8.723526e-05
Davidson iter=8
1-th excited: norm of the residual = 3.355187e-05
2-th excited: norm of the residual = 1.980484e-05
3-th excited: norm of the residual = 4.176137e-06
4-th excited: norm of the residual = 1.178463e-05
Davidson iter=9
1-th excited: norm of the residual = 1.829065e-06
2-th excited: norm of the residual = 1.075860e-06
3-th excited: norm of the residual = 2.132683e-07
4-th excited: norm of the residual = 7.991595e-07
Davidson iter=10
1-th excited: norm of the residual = 1.070553e-07
2-th excited: norm of the residual = 6.264381e-08
3-th excited: norm of the residual = 1.592649e-08
4-th excited: norm of the residual = 1.305382e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9)
Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7)
Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7)
Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01
Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01
Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01
Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01
Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02
Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02
Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02
Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01
Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00
Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00
Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00
Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01
Elapsed time(omp) for the CIS = 0.287687[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.332849e-01 0.000000e+00
SCF iter 2 7.103783e-02 3.777877e-01
SCF iter 3 3.809796e-02 2.656244e-01
SCF iter 4 2.036394e-02 1.596008e-01
SCF iter 5 1.085553e-02 8.756754e-02
SCF iter 6 5.239863e-05 4.683638e-02 on
SCF iter 7 1.778257e-05 2.979423e-04 on
SCF iter 8 5.819066e-06 1.074210e-04 on
SCF iter 9 2.062699e-06 3.396588e-05 on
SCF iter 10 4.033633e-07 1.028433e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297334e+00 -3.530254e+01
Energy of MO: 1 occ -8.478291e-01 -2.307079e+01
Energy of MO: 2 occ -5.670938e-01 -1.543153e+01
Energy of MO: 3 occ -5.634436e-01 -1.533220e+01
Energy of MO: 4 occ -5.009805e-01 -1.363248e+01
Energy of MO: 5 occ -4.362453e-01 -1.187093e+01
Energy of MO: 6 occ -4.318324e-01 -1.175085e+01
Energy of MO: 7 unocc 1.407371e-01 3.829682e+00
Energy of MO: 8 unocc 1.507078e-01 4.101001e+00
Energy of MO: 9 unocc 1.615033e-01 4.394762e+00
Energy of MO: 10 unocc 1.651288e-01 4.493418e+00
Energy of MO: 11 unocc 1.794502e-01 4.883127e+00
Energy of MO: 12 unocc 1.913588e-01 5.207179e+00
Energy of MO: 13 unocc 1.954314e-01 5.318003e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229899e+01 -3.346752e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185813e+01 5.947949e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02
Elapsed time(omp) for the SCF = 0.057931[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.064119[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.335468e-02
2-th excited: norm of the residual = 5.366661e-02
3-th excited: norm of the residual = 6.539722e-02
4-th excited: norm of the residual = 6.454677e-02
Davidson iter=1
1-th excited: norm of the residual = 2.046640e-02
2-th excited: norm of the residual = 2.293431e-02
3-th excited: norm of the residual = 2.814973e-02
4-th excited: norm of the residual = 2.924643e-02
Davidson iter=2
1-th excited: norm of the residual = 5.688849e-03
2-th excited: norm of the residual = 6.550332e-03
3-th excited: norm of the residual = 6.764367e-03
4-th excited: norm of the residual = 6.757959e-03
Davidson iter=3
1-th excited: norm of the residual = 2.127412e-03
2-th excited: norm of the residual = 3.444725e-03
3-th excited: norm of the residual = 1.393984e-02
4-th excited: norm of the residual = 6.658823e-03
Davidson iter=4
1-th excited: norm of the residual = 1.152152e-02
2-th excited: norm of the residual = 5.307141e-03
3-th excited: norm of the residual = 2.406259e-03
4-th excited: norm of the residual = 4.249354e-03
Davidson iter=5
1-th excited: norm of the residual = 3.590079e-03
2-th excited: norm of the residual = 9.153571e-04
3-th excited: norm of the residual = 5.661828e-04
4-th excited: norm of the residual = 1.591873e-03
Davidson iter=6
1-th excited: norm of the residual = 7.356619e-04
2-th excited: norm of the residual = 1.896771e-04
3-th excited: norm of the residual = 1.417651e-04
4-th excited: norm of the residual = 4.561239e-04
Davidson iter=7
1-th excited: norm of the residual = 9.471310e-05
2-th excited: norm of the residual = 2.457091e-05
3-th excited: norm of the residual = 1.829506e-05
4-th excited: norm of the residual = 8.095821e-05
Davidson iter=8
1-th excited: norm of the residual = 1.312396e-05
2-th excited: norm of the residual = 3.398429e-06
3-th excited: norm of the residual = 2.584938e-06
4-th excited: norm of the residual = 9.178543e-06
Davidson iter=9
1-th excited: norm of the residual = 7.509501e-07
2-th excited: norm of the residual = 1.988182e-07
3-th excited: norm of the residual = 1.523816e-07
4-th excited: norm of the residual = 5.357170e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9)
Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7)
Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7)
Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01
Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02
Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01
Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01
Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01
Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01
Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01
Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01
Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00
Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00
Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00
Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01
Elapsed time(omp) for the CIS = 0.226962[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.333178e-01 0.000000e+00
SCF iter 2 7.104305e-02 3.771662e-01
SCF iter 3 3.809740e-02 2.646206e-01
SCF iter 4 2.036099e-02 1.598549e-01
SCF iter 5 1.085194e-02 8.721524e-02
SCF iter 6 4.194703e-05 4.651265e-02 on
SCF iter 7 1.128313e-05 1.693345e-04 on
SCF iter 8 3.109958e-06 5.298254e-05 on
SCF iter 9 8.993553e-07 1.891895e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296123e+00 -3.526958e+01
Energy of MO: 1 occ -8.481351e-01 -2.307912e+01
Energy of MO: 2 occ -5.675668e-01 -1.544440e+01
Energy of MO: 3 occ -5.620088e-01 -1.529316e+01
Energy of MO: 4 occ -5.007309e-01 -1.362569e+01
Energy of MO: 5 occ -4.374538e-01 -1.190382e+01
Energy of MO: 6 occ -4.308117e-01 -1.172308e+01
Energy of MO: 7 unocc 1.406779e-01 3.828071e+00
Energy of MO: 8 unocc 1.507372e-01 4.101802e+00
Energy of MO: 9 unocc 1.605369e-01 4.368465e+00
Energy of MO: 10 unocc 1.654864e-01 4.503151e+00
Energy of MO: 11 unocc 1.799541e-01 4.896840e+00
Energy of MO: 12 unocc 1.897700e-01 5.163945e+00
Energy of MO: 13 unocc 1.964071e-01 5.344552e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229884e+01 -3.346710e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184416e+01 5.944145e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02
Elapsed time(omp) for the SCF = 0.065866[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.057018[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.236846e-02
2-th excited: norm of the residual = 5.347661e-02
3-th excited: norm of the residual = 6.613562e-02
4-th excited: norm of the residual = 6.527079e-02
Davidson iter=1
1-th excited: norm of the residual = 2.075259e-02
2-th excited: norm of the residual = 2.388038e-02
3-th excited: norm of the residual = 2.472416e-02
4-th excited: norm of the residual = 2.858798e-02
Davidson iter=2
1-th excited: norm of the residual = 5.838488e-03
2-th excited: norm of the residual = 6.956354e-03
3-th excited: norm of the residual = 2.726352e-03
4-th excited: norm of the residual = 4.631712e-03
Davidson iter=3
1-th excited: norm of the residual = 1.963818e-03
2-th excited: norm of the residual = 2.599680e-03
3-th excited: norm of the residual = 1.684027e-03
4-th excited: norm of the residual = 2.312577e-03
Davidson iter=4
1-th excited: norm of the residual = 8.816181e-04
2-th excited: norm of the residual = 5.956828e-03
3-th excited: norm of the residual = 3.552906e-02
4-th excited: norm of the residual = 2.503181e-02
Davidson iter=5
1-th excited: norm of the residual = 8.436570e-03
2-th excited: norm of the residual = 8.356192e-03
3-th excited: norm of the residual = 1.897347e-03
4-th excited: norm of the residual = 1.476238e-03
Davidson iter=6
1-th excited: norm of the residual = 2.760619e-03
2-th excited: norm of the residual = 8.306179e-04
3-th excited: norm of the residual = 4.509964e-04
4-th excited: norm of the residual = 3.546201e-04
Davidson iter=7
1-th excited: norm of the residual = 2.566166e-04
2-th excited: norm of the residual = 7.367641e-05
3-th excited: norm of the residual = 4.290245e-05
4-th excited: norm of the residual = 3.787939e-05
Davidson iter=8
1-th excited: norm of the residual = 3.613389e-05
2-th excited: norm of the residual = 1.035412e-05
3-th excited: norm of the residual = 6.118760e-06
4-th excited: norm of the residual = 5.599937e-06
Davidson iter=9
1-th excited: norm of the residual = 2.517398e-06
2-th excited: norm of the residual = 7.308851e-07
3-th excited: norm of the residual = 4.604224e-07
4-th excited: norm of the residual = 4.414665e-07
Davidson iter=10
1-th excited: norm of the residual = 1.697171e-07
2-th excited: norm of the residual = 4.576089e-08
3-th excited: norm of the residual = 1.586958e-08
4-th excited: norm of the residual = 2.978419e-08
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9)
Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7)
Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7)
Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02
Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02
Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02
Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02
Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02
Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02
Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02
Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02
Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00
Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00
Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00
Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01
Elapsed time(omp) for the CIS = 0.233437[s].
********** DONE: PM3/PDDG-CIS **********
========= Initial conditions of the beads ==========
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 0.000000e+00 0.000000e+00
Beads harmonic 1.660746e-04 4.519156e-03
Electronic
(inc. core rep.) -3.606212e+01 -9.813081e+02
Total -3.606196e+01 -9.813036e+02
********** DONE: Initial calculation of electronic structure of each bead *********
========== START: RPMD step 1
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660982e-01 0.000000e+00
SCF iter 1 1.331691e-01 0.000000e+00
SCF iter 2 7.097957e-02 3.769231e-01
SCF iter 3 3.808879e-02 2.656280e-01
SCF iter 4 2.037406e-02 1.600084e-01
SCF iter 5 1.086969e-02 8.772939e-02
SCF iter 6 4.944507e-05 4.691651e-02 on
SCF iter 7 1.582685e-05 2.707985e-04 on
SCF iter 8 5.264416e-06 9.305831e-05 on
SCF iter 9 1.920766e-06 3.069484e-05 on
SCF iter 10 3.435649e-07 9.304180e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295233e+00 -3.524536e+01
Energy of MO: 1 occ -8.485499e-01 -2.309040e+01
Energy of MO: 2 occ -5.676484e-01 -1.544662e+01
Energy of MO: 3 occ -5.617226e-01 -1.528537e+01
Energy of MO: 4 occ -4.992251e-01 -1.358472e+01
Energy of MO: 5 occ -4.385521e-01 -1.193371e+01
Energy of MO: 6 occ -4.311143e-01 -1.173131e+01
Energy of MO: 7 unocc 1.404760e-01 3.822576e+00
Energy of MO: 8 unocc 1.504913e-01 4.095111e+00
Energy of MO: 9 unocc 1.605888e-01 4.369879e+00
Energy of MO: 10 unocc 1.661605e-01 4.521494e+00
Energy of MO: 11 unocc 1.793238e-01 4.879688e+00
Energy of MO: 12 unocc 1.897417e-01 5.163177e+00
Energy of MO: 13 unocc 1.966610e-01 5.351460e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229847e+01 -3.346610e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183449e+01 5.941516e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02
Elapsed time(omp) for the SCF = 0.034306[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.057696[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.197225e-02
2-th excited: norm of the residual = 5.332255e-02
3-th excited: norm of the residual = 6.583358e-02
4-th excited: norm of the residual = 6.523950e-02
Davidson iter=1
1-th excited: norm of the residual = 2.077257e-02
2-th excited: norm of the residual = 2.335888e-02
3-th excited: norm of the residual = 2.524810e-02
4-th excited: norm of the residual = 3.204571e-02
Davidson iter=2
1-th excited: norm of the residual = 5.803360e-03
2-th excited: norm of the residual = 7.150500e-03
3-th excited: norm of the residual = 4.051991e-03
4-th excited: norm of the residual = 9.436929e-03
Davidson iter=3
1-th excited: norm of the residual = 1.918715e-03
2-th excited: norm of the residual = 2.682049e-03
3-th excited: norm of the residual = 4.557283e-03
4-th excited: norm of the residual = 1.104852e-02
Davidson iter=4
1-th excited: norm of the residual = 9.007631e-04
2-th excited: norm of the residual = 1.769084e-02
3-th excited: norm of the residual = 2.907122e-03
4-th excited: norm of the residual = 2.796488e-03
Davidson iter=5
1-th excited: norm of the residual = 1.769451e-03
2-th excited: norm of the residual = 7.982892e-03
3-th excited: norm of the residual = 7.670399e-04
4-th excited: norm of the residual = 1.730361e-03
Davidson iter=6
1-th excited: norm of the residual = 3.558415e-03
2-th excited: norm of the residual = 2.675664e-03
3-th excited: norm of the residual = 4.351865e-04
4-th excited: norm of the residual = 1.032332e-03
Davidson iter=7
1-th excited: norm of the residual = 3.041519e-04
2-th excited: norm of the residual = 1.805650e-04
3-th excited: norm of the residual = 3.693476e-05
4-th excited: norm of the residual = 8.707635e-05
Davidson iter=8
1-th excited: norm of the residual = 3.347707e-05
2-th excited: norm of the residual = 1.980865e-05
3-th excited: norm of the residual = 4.167564e-06
4-th excited: norm of the residual = 1.176596e-05
Davidson iter=9
1-th excited: norm of the residual = 1.825764e-06
2-th excited: norm of the residual = 1.076521e-06
3-th excited: norm of the residual = 2.128625e-07
4-th excited: norm of the residual = 7.982490e-07
Davidson iter=10
1-th excited: norm of the residual = 1.074695e-07
2-th excited: norm of the residual = 6.304564e-08
3-th excited: norm of the residual = 1.593222e-08
4-th excited: norm of the residual = 1.306444e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9)
Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7)
Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7)
Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01
Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01
Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01
Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01
Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02
Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02
Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02
Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01
Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00
Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00
Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00
Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01
Elapsed time(omp) for the CIS = 0.225000[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.661986e-01 0.000000e+00
SCF iter 1 1.332854e-01 0.000000e+00
SCF iter 2 7.103799e-02 3.777889e-01
SCF iter 3 3.809795e-02 2.656247e-01
SCF iter 4 2.036388e-02 1.596007e-01
SCF iter 5 1.085546e-02 8.756716e-02
SCF iter 6 5.239341e-05 4.683600e-02 on
SCF iter 7 1.778040e-05 2.979168e-04 on
SCF iter 8 5.818445e-06 1.074133e-04 on
SCF iter 9 2.062500e-06 3.396217e-05 on
SCF iter 10 4.032987e-07 1.028314e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297333e+00 -3.530250e+01
Energy of MO: 1 occ -8.478286e-01 -2.307077e+01
Energy of MO: 2 occ -5.670927e-01 -1.543150e+01
Energy of MO: 3 occ -5.634427e-01 -1.533218e+01
Energy of MO: 4 occ -5.009822e-01 -1.363253e+01
Energy of MO: 5 occ -4.362440e-01 -1.187090e+01
Energy of MO: 6 occ -4.318313e-01 -1.175082e+01
Energy of MO: 7 unocc 1.407368e-01 3.829674e+00
Energy of MO: 8 unocc 1.507079e-01 4.101003e+00
Energy of MO: 9 unocc 1.615024e-01 4.394739e+00
Energy of MO: 10 unocc 1.651277e-01 4.493389e+00
Energy of MO: 11 unocc 1.794511e-01 4.883151e+00
Energy of MO: 12 unocc 1.913585e-01 5.207171e+00
Energy of MO: 13 unocc 1.954307e-01 5.317983e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229899e+01 -3.346752e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185811e+01 5.947942e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02
Elapsed time(omp) for the SCF = 0.034963[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.043172[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.335492e-02
2-th excited: norm of the residual = 5.366683e-02
3-th excited: norm of the residual = 6.539724e-02
4-th excited: norm of the residual = 6.454683e-02
Davidson iter=1
1-th excited: norm of the residual = 2.046661e-02
2-th excited: norm of the residual = 2.293395e-02
3-th excited: norm of the residual = 2.814909e-02
4-th excited: norm of the residual = 2.924508e-02
Davidson iter=2
1-th excited: norm of the residual = 5.688701e-03
2-th excited: norm of the residual = 6.549898e-03
3-th excited: norm of the residual = 6.763900e-03
4-th excited: norm of the residual = 6.756410e-03
Davidson iter=3
1-th excited: norm of the residual = 2.127476e-03
2-th excited: norm of the residual = 3.443675e-03
3-th excited: norm of the residual = 1.393721e-02
4-th excited: norm of the residual = 6.656174e-03
Davidson iter=4
1-th excited: norm of the residual = 1.152123e-02
2-th excited: norm of the residual = 5.310107e-03
3-th excited: norm of the residual = 2.405942e-03
4-th excited: norm of the residual = 4.249489e-03
Davidson iter=5
1-th excited: norm of the residual = 3.590024e-03
2-th excited: norm of the residual = 9.158199e-04
3-th excited: norm of the residual = 5.660259e-04
4-th excited: norm of the residual = 1.591948e-03
Davidson iter=6
1-th excited: norm of the residual = 7.356516e-04
2-th excited: norm of the residual = 1.897821e-04
3-th excited: norm of the residual = 1.417479e-04
4-th excited: norm of the residual = 4.560722e-04
Davidson iter=7
1-th excited: norm of the residual = 9.471290e-05
2-th excited: norm of the residual = 2.458357e-05
3-th excited: norm of the residual = 1.829046e-05
4-th excited: norm of the residual = 8.095719e-05
Davidson iter=8
1-th excited: norm of the residual = 1.312511e-05
2-th excited: norm of the residual = 3.400521e-06
3-th excited: norm of the residual = 2.584492e-06
4-th excited: norm of the residual = 9.179187e-06
Davidson iter=9
1-th excited: norm of the residual = 7.511003e-07
2-th excited: norm of the residual = 1.989614e-07
3-th excited: norm of the residual = 1.523743e-07
4-th excited: norm of the residual = 5.358399e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9)
Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7)
Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7)
Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01
Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02
Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01
Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01
Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01
Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01
Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01
Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01
Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00
Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00
Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00
Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01
Elapsed time(omp) for the CIS = 0.151567[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662161e-01 0.000000e+00
SCF iter 1 1.333183e-01 0.000000e+00
SCF iter 2 7.104320e-02 3.771674e-01
SCF iter 3 3.809739e-02 2.646211e-01
SCF iter 4 2.036093e-02 1.598548e-01
SCF iter 5 1.085187e-02 8.721498e-02
SCF iter 6 4.194339e-05 4.651220e-02 on
SCF iter 7 1.128174e-05 1.693108e-04 on
SCF iter 8 3.109461e-06 5.298362e-05 on
SCF iter 9 8.991414e-07 1.891428e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296121e+00 -3.526954e+01
Energy of MO: 1 occ -8.481346e-01 -2.307910e+01
Energy of MO: 2 occ -5.675656e-01 -1.544437e+01
Energy of MO: 3 occ -5.620083e-01 -1.529315e+01
Energy of MO: 4 occ -5.007327e-01 -1.362574e+01
Energy of MO: 5 occ -4.374523e-01 -1.190378e+01
Energy of MO: 6 occ -4.308109e-01 -1.172306e+01
Energy of MO: 7 unocc 1.406776e-01 3.828062e+00
Energy of MO: 8 unocc 1.507374e-01 4.101806e+00
Energy of MO: 9 unocc 1.605364e-01 4.368452e+00
Energy of MO: 10 unocc 1.654854e-01 4.503124e+00
Energy of MO: 11 unocc 1.799546e-01 4.896853e+00
Energy of MO: 12 unocc 1.897702e-01 5.163951e+00
Energy of MO: 13 unocc 1.964060e-01 5.344523e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229884e+01 -3.346711e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184413e+01 5.944139e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02
Elapsed time(omp) for the SCF = 0.029352[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.046622[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.236874e-02
2-th excited: norm of the residual = 5.347697e-02
3-th excited: norm of the residual = 6.613541e-02
4-th excited: norm of the residual = 6.527087e-02
Davidson iter=1
1-th excited: norm of the residual = 2.075292e-02
2-th excited: norm of the residual = 2.387951e-02
3-th excited: norm of the residual = 2.472426e-02
4-th excited: norm of the residual = 2.858708e-02
Davidson iter=2
1-th excited: norm of the residual = 5.838378e-03
2-th excited: norm of the residual = 6.955649e-03
3-th excited: norm of the residual = 2.726107e-03
4-th excited: norm of the residual = 4.630758e-03
Davidson iter=3
1-th excited: norm of the residual = 1.963750e-03
2-th excited: norm of the residual = 2.599100e-03
3-th excited: norm of the residual = 1.683676e-03
4-th excited: norm of the residual = 2.311717e-03
Davidson iter=4
1-th excited: norm of the residual = 8.822839e-04
2-th excited: norm of the residual = 5.951194e-03
3-th excited: norm of the residual = 3.552007e-02
4-th excited: norm of the residual = 2.505854e-02
Davidson iter=5
1-th excited: norm of the residual = 8.436390e-03
2-th excited: norm of the residual = 8.358183e-03
3-th excited: norm of the residual = 1.896810e-03
4-th excited: norm of the residual = 1.476161e-03
Davidson iter=6
1-th excited: norm of the residual = 2.760031e-03
2-th excited: norm of the residual = 8.312109e-04
3-th excited: norm of the residual = 4.507487e-04
4-th excited: norm of the residual = 3.545172e-04
Davidson iter=7
1-th excited: norm of the residual = 2.566193e-04
2-th excited: norm of the residual = 7.374746e-05
3-th excited: norm of the residual = 4.288756e-05
4-th excited: norm of the residual = 3.787617e-05
Davidson iter=8
1-th excited: norm of the residual = 3.613905e-05
2-th excited: norm of the residual = 1.036546e-05
3-th excited: norm of the residual = 6.116507e-06
4-th excited: norm of the residual = 5.598028e-06
Davidson iter=9
1-th excited: norm of the residual = 2.516459e-06
2-th excited: norm of the residual = 7.313252e-07
3-th excited: norm of the residual = 4.601420e-07
4-th excited: norm of the residual = 4.413458e-07
Davidson iter=10
1-th excited: norm of the residual = 1.696445e-07
2-th excited: norm of the residual = 4.578168e-08
3-th excited: norm of the residual = 1.584030e-08
4-th excited: norm of the residual = 2.981803e-08
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9)
Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7)
Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7)
Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02
Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02
Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02
Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02
Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02
Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02
Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02
Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02
Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00
Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00
Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00
Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01
Elapsed time(omp) for the CIS = 0.182326[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 4.267001e-06 1.161119e-04
Beads harmonic 1.660371e-04 4.518136e-03
Electronic
(inc. core rep.) -3.606213e+01 -9.813082e+02
Total -3.606196e+01 -9.813036e+02
Error 1.336531e-11 3.636915e-10
========== DONE: RPMD step 1
========== START: RPMD step 2
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660987e-01 0.000000e+00
SCF iter 1 1.331707e-01 0.000000e+00
SCF iter 2 7.098009e-02 3.769271e-01
SCF iter 3 3.808876e-02 2.656289e-01
SCF iter 4 2.037386e-02 1.600081e-01
SCF iter 5 1.086948e-02 8.772833e-02
SCF iter 6 4.943236e-05 4.691544e-02 on
SCF iter 7 1.582232e-05 2.707184e-04 on
SCF iter 8 5.263169e-06 9.305846e-05 on
SCF iter 9 1.920400e-06 3.068804e-05 on
SCF iter 10 3.434075e-07 9.302083e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295228e+00 -3.524524e+01
Energy of MO: 1 occ -8.485481e-01 -2.309035e+01
Energy of MO: 2 occ -5.676455e-01 -1.544654e+01
Energy of MO: 3 occ -5.617198e-01 -1.528530e+01
Energy of MO: 4 occ -4.992312e-01 -1.358488e+01
Energy of MO: 5 occ -4.385481e-01 -1.193360e+01
Energy of MO: 6 occ -4.311108e-01 -1.173121e+01
Energy of MO: 7 unocc 1.404750e-01 3.822551e+00
Energy of MO: 8 unocc 1.504919e-01 4.095125e+00
Energy of MO: 9 unocc 1.605861e-01 4.369806e+00
Energy of MO: 10 unocc 1.661583e-01 4.521433e+00
Energy of MO: 11 unocc 1.793256e-01 4.879736e+00
Energy of MO: 12 unocc 1.897413e-01 5.163164e+00
Energy of MO: 13 unocc 1.966583e-01 5.351388e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229847e+01 -3.346610e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183443e+01 5.941498e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02
Elapsed time(omp) for the SCF = 0.084191[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.046172[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.197359e-02
2-th excited: norm of the residual = 5.332404e-02
3-th excited: norm of the residual = 6.583323e-02
4-th excited: norm of the residual = 6.523924e-02
Davidson iter=1
1-th excited: norm of the residual = 2.077307e-02
2-th excited: norm of the residual = 2.335656e-02
3-th excited: norm of the residual = 2.524844e-02
4-th excited: norm of the residual = 3.203764e-02
Davidson iter=2
1-th excited: norm of the residual = 5.802971e-03
2-th excited: norm of the residual = 7.148127e-03
3-th excited: norm of the residual = 4.051116e-03
4-th excited: norm of the residual = 9.431418e-03
Davidson iter=3
1-th excited: norm of the residual = 1.918714e-03
2-th excited: norm of the residual = 2.680150e-03
3-th excited: norm of the residual = 4.557314e-03
4-th excited: norm of the residual = 1.104024e-02
Davidson iter=4
1-th excited: norm of the residual = 9.080128e-04
2-th excited: norm of the residual = 1.768659e-02
3-th excited: norm of the residual = 2.902805e-03
4-th excited: norm of the residual = 2.796928e-03
Davidson iter=5
1-th excited: norm of the residual = 1.783115e-03
2-th excited: norm of the residual = 7.985344e-03
3-th excited: norm of the residual = 7.666295e-04
4-th excited: norm of the residual = 1.733174e-03
Davidson iter=6
1-th excited: norm of the residual = 3.545153e-03
2-th excited: norm of the residual = 2.679710e-03
3-th excited: norm of the residual = 4.338362e-04
4-th excited: norm of the residual = 1.030750e-03
Davidson iter=7
1-th excited: norm of the residual = 3.020653e-04
2-th excited: norm of the residual = 1.806188e-04
3-th excited: norm of the residual = 3.670696e-05
4-th excited: norm of the residual = 8.660036e-05
Davidson iter=8
1-th excited: norm of the residual = 3.325303e-05
2-th excited: norm of the residual = 1.981867e-05
3-th excited: norm of the residual = 4.141874e-06
4-th excited: norm of the residual = 1.170992e-05
Davidson iter=9
1-th excited: norm of the residual = 1.815830e-06
2-th excited: norm of the residual = 1.078415e-06
3-th excited: norm of the residual = 2.116424e-07
4-th excited: norm of the residual = 7.954894e-07
Davidson iter=10
1-th excited: norm of the residual = 1.087019e-07
2-th excited: norm of the residual = 6.425147e-08
3-th excited: norm of the residual = 1.594882e-08
4-th excited: norm of the residual = 1.309659e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9)
Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7)
Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7)
Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01
Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01
Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01
Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01
Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02
Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02
Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02
Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01
Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00
Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00
Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00
Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01
Elapsed time(omp) for the CIS = 0.259655[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.661991e-01 0.000000e+00
SCF iter 1 1.332868e-01 0.000000e+00
SCF iter 2 7.103846e-02 3.777922e-01
SCF iter 3 3.809792e-02 2.656256e-01
SCF iter 4 2.036369e-02 1.596004e-01
SCF iter 5 1.085527e-02 8.756601e-02
SCF iter 6 5.237778e-05 4.683485e-02 on
SCF iter 7 1.777388e-05 2.978406e-04 on
SCF iter 8 5.816581e-06 1.073902e-04 on
SCF iter 9 2.061905e-06 3.395104e-05 on
SCF iter 10 4.031047e-07 1.027958e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297328e+00 -3.530237e+01
Energy of MO: 1 occ -8.478270e-01 -2.307073e+01
Energy of MO: 2 occ -5.670897e-01 -1.543142e+01
Energy of MO: 3 occ -5.634401e-01 -1.533211e+01
Energy of MO: 4 occ -5.009875e-01 -1.363267e+01
Energy of MO: 5 occ -4.362402e-01 -1.187080e+01
Energy of MO: 6 occ -4.318282e-01 -1.175074e+01
Energy of MO: 7 unocc 1.407359e-01 3.829649e+00
Energy of MO: 8 unocc 1.507082e-01 4.101012e+00
Energy of MO: 9 unocc 1.614999e-01 4.394671e+00
Energy of MO: 10 unocc 1.651244e-01 4.493300e+00
Energy of MO: 11 unocc 1.794537e-01 4.883223e+00
Energy of MO: 12 unocc 1.913576e-01 5.207146e+00
Energy of MO: 13 unocc 1.954285e-01 5.317922e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229899e+01 -3.346752e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185804e+01 5.947924e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02
Elapsed time(omp) for the SCF = 0.029288[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.057336[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.335566e-02
2-th excited: norm of the residual = 5.366751e-02
3-th excited: norm of the residual = 6.539728e-02
4-th excited: norm of the residual = 6.454700e-02
Davidson iter=1
1-th excited: norm of the residual = 2.046726e-02
2-th excited: norm of the residual = 2.293287e-02
3-th excited: norm of the residual = 2.814717e-02
4-th excited: norm of the residual = 2.924103e-02
Davidson iter=2
1-th excited: norm of the residual = 5.688255e-03
2-th excited: norm of the residual = 6.548595e-03
3-th excited: norm of the residual = 6.762499e-03
4-th excited: norm of the residual = 6.751762e-03
Davidson iter=3
1-th excited: norm of the residual = 2.127669e-03
2-th excited: norm of the residual = 3.440525e-03
3-th excited: norm of the residual = 1.392933e-02
4-th excited: norm of the residual = 6.648226e-03
Davidson iter=4
1-th excited: norm of the residual = 1.152036e-02
2-th excited: norm of the residual = 5.319009e-03
3-th excited: norm of the residual = 2.404990e-03
4-th excited: norm of the residual = 4.249894e-03
Davidson iter=5
1-th excited: norm of the residual = 3.589860e-03
2-th excited: norm of the residual = 9.172087e-04
3-th excited: norm of the residual = 5.655548e-04
4-th excited: norm of the residual = 1.592171e-03
Davidson iter=6
1-th excited: norm of the residual = 7.356213e-04
2-th excited: norm of the residual = 1.900976e-04
3-th excited: norm of the residual = 1.416965e-04
4-th excited: norm of the residual = 4.559169e-04
Davidson iter=7
1-th excited: norm of the residual = 9.471221e-05
2-th excited: norm of the residual = 2.462153e-05
3-th excited: norm of the residual = 1.827663e-05
4-th excited: norm of the residual = 8.095411e-05
Davidson iter=8
1-th excited: norm of the residual = 1.312852e-05
2-th excited: norm of the residual = 3.406795e-06
3-th excited: norm of the residual = 2.583148e-06
4-th excited: norm of the residual = 9.181104e-06
Davidson iter=9
1-th excited: norm of the residual = 7.515502e-07
2-th excited: norm of the residual = 1.993911e-07
3-th excited: norm of the residual = 1.523521e-07
4-th excited: norm of the residual = 5.362093e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9)
Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7)
Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7)
Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01
Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02
Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01
Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01
Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01
Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01
Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01
Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01
Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00
Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00
Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00
Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01
Elapsed time(omp) for the CIS = 0.209346[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662166e-01 0.000000e+00
SCF iter 1 1.333197e-01 0.000000e+00
SCF iter 2 7.104366e-02 3.771709e-01
SCF iter 3 3.809735e-02 2.646225e-01
SCF iter 4 2.036075e-02 1.598545e-01
SCF iter 5 1.085168e-02 8.721420e-02
SCF iter 6 4.193245e-05 4.651084e-02 on
SCF iter 7 1.127755e-05 1.692395e-04 on
SCF iter 8 3.107970e-06 5.298685e-05 on
SCF iter 9 8.985000e-07 1.890025e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296117e+00 -3.526942e+01
Energy of MO: 1 occ -8.481329e-01 -2.307905e+01
Energy of MO: 2 occ -5.675619e-01 -1.544427e+01
Energy of MO: 3 occ -5.620069e-01 -1.529311e+01
Energy of MO: 4 occ -5.007379e-01 -1.362588e+01
Energy of MO: 5 occ -4.374478e-01 -1.190366e+01
Energy of MO: 6 occ -4.308087e-01 -1.172300e+01
Energy of MO: 7 unocc 1.406766e-01 3.828035e+00
Energy of MO: 8 unocc 1.507379e-01 4.101820e+00
Energy of MO: 9 unocc 1.605349e-01 4.368411e+00
Energy of MO: 10 unocc 1.654825e-01 4.503044e+00
Energy of MO: 11 unocc 1.799560e-01 4.896892e+00
Energy of MO: 12 unocc 1.897708e-01 5.163966e+00
Energy of MO: 13 unocc 1.964028e-01 5.344434e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229884e+01 -3.346711e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184407e+01 5.944122e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02
Elapsed time(omp) for the SCF = 0.040139[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.082909[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.236957e-02
2-th excited: norm of the residual = 5.347806e-02
3-th excited: norm of the residual = 6.613478e-02
4-th excited: norm of the residual = 6.527112e-02
Davidson iter=1
1-th excited: norm of the residual = 2.075390e-02
2-th excited: norm of the residual = 2.387692e-02
3-th excited: norm of the residual = 2.472456e-02
4-th excited: norm of the residual = 2.858438e-02
Davidson iter=2
1-th excited: norm of the residual = 5.838049e-03
2-th excited: norm of the residual = 6.953534e-03
3-th excited: norm of the residual = 2.725373e-03
4-th excited: norm of the residual = 4.627897e-03
Davidson iter=3
1-th excited: norm of the residual = 1.963546e-03
2-th excited: norm of the residual = 2.597364e-03
3-th excited: norm of the residual = 1.682626e-03
4-th excited: norm of the residual = 2.309139e-03
Davidson iter=4
1-th excited: norm of the residual = 8.842817e-04
2-th excited: norm of the residual = 5.934319e-03
3-th excited: norm of the residual = 3.549281e-02
4-th excited: norm of the residual = 2.513899e-02
Davidson iter=5
1-th excited: norm of the residual = 8.435852e-03
2-th excited: norm of the residual = 8.364142e-03
3-th excited: norm of the residual = 1.895198e-03
4-th excited: norm of the residual = 1.475931e-03
Davidson iter=6
1-th excited: norm of the residual = 2.758263e-03
2-th excited: norm of the residual = 8.329882e-04
3-th excited: norm of the residual = 4.500056e-04
4-th excited: norm of the residual = 3.542085e-04
Davidson iter=7
1-th excited: norm of the residual = 2.566274e-04
2-th excited: norm of the residual = 7.396074e-05
3-th excited: norm of the residual = 4.284294e-05
4-th excited: norm of the residual = 3.786658e-05
Davidson iter=8
1-th excited: norm of the residual = 3.615447e-05
2-th excited: norm of the residual = 1.039949e-05
3-th excited: norm of the residual = 6.109769e-06
4-th excited: norm of the residual = 5.592336e-06
Davidson iter=9
1-th excited: norm of the residual = 2.513627e-06
2-th excited: norm of the residual = 7.326392e-07
3-th excited: norm of the residual = 4.592977e-07
4-th excited: norm of the residual = 4.409796e-07
Davidson iter=10
1-th excited: norm of the residual = 1.694265e-07
2-th excited: norm of the residual = 4.584383e-08
3-th excited: norm of the residual = 1.575496e-08
4-th excited: norm of the residual = 2.992508e-08
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9)
Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7)
Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7)
Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02
Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02
Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02
Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02
Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02
Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02
Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02
Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02
Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00
Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00
Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00
Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01
Elapsed time(omp) for the CIS = 0.290985[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 1.706718e-05 4.644254e-04
Beads harmonic 1.659248e-04 4.515080e-03
Electronic
(inc. core rep.) -3.606214e+01 -9.813086e+02
Total -3.606196e+01 -9.813036e+02
Error 6.147616e-11 1.672865e-09
========== DONE: RPMD step 2
========== START: RPMD step 3
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.660999e-01 0.000000e+00
SCF iter 1 1.331734e-01 0.000000e+00
SCF iter 2 7.098096e-02 3.769339e-01
SCF iter 3 3.808871e-02 2.656302e-01
SCF iter 4 2.037353e-02 1.600077e-01
SCF iter 5 1.086913e-02 8.772655e-02
SCF iter 6 4.941126e-05 4.691367e-02 on
SCF iter 7 1.581480e-05 2.705852e-04 on
SCF iter 8 5.261096e-06 9.305889e-05 on
SCF iter 9 1.919793e-06 3.067676e-05 on
SCF iter 10 3.431464e-07 9.298599e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295221e+00 -3.524504e+01
Energy of MO: 1 occ -8.485452e-01 -2.309027e+01
Energy of MO: 2 occ -5.676408e-01 -1.544642e+01
Energy of MO: 3 occ -5.617151e-01 -1.528517e+01
Energy of MO: 4 occ -4.992414e-01 -1.358516e+01
Energy of MO: 5 occ -4.385415e-01 -1.193342e+01
Energy of MO: 6 occ -4.311048e-01 -1.173105e+01
Energy of MO: 7 unocc 1.404735e-01 3.822508e+00
Energy of MO: 8 unocc 1.504927e-01 4.095149e+00
Energy of MO: 9 unocc 1.605817e-01 4.369684e+00
Energy of MO: 10 unocc 1.661546e-01 4.521332e+00
Energy of MO: 11 unocc 1.793285e-01 4.879817e+00
Energy of MO: 12 unocc 1.897405e-01 5.163143e+00
Energy of MO: 13 unocc 1.966540e-01 5.351269e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229847e+01 -3.346611e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183432e+01 5.941468e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02
Elapsed time(omp) for the SCF = 0.032785[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.048962[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.197583e-02
2-th excited: norm of the residual = 5.332651e-02
3-th excited: norm of the residual = 6.583265e-02
4-th excited: norm of the residual = 6.523879e-02
Davidson iter=1
1-th excited: norm of the residual = 2.077390e-02
2-th excited: norm of the residual = 2.335271e-02
3-th excited: norm of the residual = 2.524899e-02
4-th excited: norm of the residual = 3.202423e-02
Davidson iter=2
1-th excited: norm of the residual = 5.802321e-03
2-th excited: norm of the residual = 7.144173e-03
3-th excited: norm of the residual = 4.049673e-03
4-th excited: norm of the residual = 9.422249e-03
Davidson iter=3
1-th excited: norm of the residual = 1.918720e-03
2-th excited: norm of the residual = 2.676993e-03
3-th excited: norm of the residual = 4.557376e-03
4-th excited: norm of the residual = 1.102646e-02
Davidson iter=4
1-th excited: norm of the residual = 9.201204e-04
2-th excited: norm of the residual = 1.767954e-02
3-th excited: norm of the residual = 2.895622e-03
4-th excited: norm of the residual = 2.797681e-03
Davidson iter=5
1-th excited: norm of the residual = 1.805843e-03
2-th excited: norm of the residual = 7.989761e-03
3-th excited: norm of the residual = 7.659737e-04
4-th excited: norm of the residual = 1.737933e-03
Davidson iter=6
1-th excited: norm of the residual = 3.523188e-03
2-th excited: norm of the residual = 2.686127e-03
3-th excited: norm of the residual = 4.315886e-04
4-th excited: norm of the residual = 1.028115e-03
Davidson iter=7
1-th excited: norm of the residual = 2.986084e-04
2-th excited: norm of the residual = 1.806711e-04
3-th excited: norm of the residual = 3.632913e-05
4-th excited: norm of the residual = 8.580975e-05
Davidson iter=8
1-th excited: norm of the residual = 3.288085e-05
2-th excited: norm of the residual = 1.983070e-05
3-th excited: norm of the residual = 4.099164e-06
4-th excited: norm of the residual = 1.161641e-05
Davidson iter=9
1-th excited: norm of the residual = 1.799176e-06
2-th excited: norm of the residual = 1.081262e-06
3-th excited: norm of the residual = 2.095984e-07
4-th excited: norm of the residual = 7.907940e-07
Davidson iter=10
1-th excited: norm of the residual = 1.107181e-07
2-th excited: norm of the residual = 6.625945e-08
3-th excited: norm of the residual = 1.597444e-08
4-th excited: norm of the residual = 1.315109e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9)
Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7)
Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7)
Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01
Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01
Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01
Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01
Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02
Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02
Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02
Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01
Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00
Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00
Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00
Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01
Elapsed time(omp) for the CIS = 0.178234[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662003e-01 0.000000e+00
SCF iter 1 1.332893e-01 0.000000e+00
SCF iter 2 7.103925e-02 3.777979e-01
SCF iter 3 3.809787e-02 2.656271e-01
SCF iter 4 2.036338e-02 1.595999e-01
SCF iter 5 1.085494e-02 8.756411e-02
SCF iter 6 5.235174e-05 4.683294e-02 on
SCF iter 7 1.776304e-05 2.977136e-04 on
SCF iter 8 5.813476e-06 1.073516e-04 on
SCF iter 9 2.060912e-06 3.393250e-05 on
SCF iter 10 4.027818e-07 1.027364e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297320e+00 -3.530215e+01
Energy of MO: 1 occ -8.478243e-01 -2.307066e+01
Energy of MO: 2 occ -5.670846e-01 -1.543128e+01
Energy of MO: 3 occ -5.634358e-01 -1.533199e+01
Energy of MO: 4 occ -5.009962e-01 -1.363291e+01
Energy of MO: 5 occ -4.362339e-01 -1.187062e+01
Energy of MO: 6 occ -4.318231e-01 -1.175060e+01
Energy of MO: 7 unocc 1.407344e-01 3.829608e+00
Energy of MO: 8 unocc 1.507087e-01 4.101025e+00
Energy of MO: 9 unocc 1.614957e-01 4.394556e+00
Energy of MO: 10 unocc 1.651190e-01 4.493152e+00
Energy of MO: 11 unocc 1.794581e-01 4.883342e+00
Energy of MO: 12 unocc 1.913561e-01 5.207106e+00
Energy of MO: 13 unocc 1.954247e-01 5.317820e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229899e+01 -3.346753e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185793e+01 5.947892e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02
Elapsed time(omp) for the SCF = 0.029306[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.040646[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.335689e-02
2-th excited: norm of the residual = 5.366863e-02
3-th excited: norm of the residual = 6.539735e-02
4-th excited: norm of the residual = 6.454730e-02
Davidson iter=1
1-th excited: norm of the residual = 2.046833e-02
2-th excited: norm of the residual = 2.293106e-02
3-th excited: norm of the residual = 2.814396e-02
4-th excited: norm of the residual = 2.923428e-02
Davidson iter=2
1-th excited: norm of the residual = 5.687510e-03
2-th excited: norm of the residual = 6.546423e-03
3-th excited: norm of the residual = 6.760163e-03
4-th excited: norm of the residual = 6.744010e-03
Davidson iter=3
1-th excited: norm of the residual = 2.127992e-03
2-th excited: norm of the residual = 3.435285e-03
3-th excited: norm of the residual = 1.391619e-02
4-th excited: norm of the residual = 6.634977e-03
Davidson iter=4
1-th excited: norm of the residual = 1.151888e-02
2-th excited: norm of the residual = 5.333863e-03
3-th excited: norm of the residual = 2.403402e-03
4-th excited: norm of the residual = 4.250566e-03
Davidson iter=5
1-th excited: norm of the residual = 3.589583e-03
2-th excited: norm of the residual = 9.195254e-04
3-th excited: norm of the residual = 5.647687e-04
4-th excited: norm of the residual = 1.592540e-03
Davidson iter=6
1-th excited: norm of the residual = 7.355731e-04
2-th excited: norm of the residual = 1.906246e-04
3-th excited: norm of the residual = 1.416110e-04
4-th excited: norm of the residual = 4.556585e-04
Davidson iter=7
1-th excited: norm of the residual = 9.471080e-05
2-th excited: norm of the residual = 2.468481e-05
3-th excited: norm of the residual = 1.825350e-05
4-th excited: norm of the residual = 8.094884e-05
Davidson iter=8
1-th excited: norm of the residual = 1.313412e-05
2-th excited: norm of the residual = 3.417243e-06
3-th excited: norm of the residual = 2.580884e-06
4-th excited: norm of the residual = 9.184245e-06
Davidson iter=9
1-th excited: norm of the residual = 7.522972e-07
2-th excited: norm of the residual = 2.001082e-07
3-th excited: norm of the residual = 1.523142e-07
4-th excited: norm of the residual = 5.368276e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9)
Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7)
Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7)
Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01
Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02
Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01
Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01
Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01
Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01
Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01
Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01
Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00
Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00
Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00
Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01
Elapsed time(omp) for the CIS = 0.130157[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662177e-01 0.000000e+00
SCF iter 1 1.333221e-01 0.000000e+00
SCF iter 2 7.104442e-02 3.771768e-01
SCF iter 3 3.809730e-02 2.646248e-01
SCF iter 4 2.036044e-02 1.598541e-01
SCF iter 5 1.085136e-02 8.721291e-02
SCF iter 6 4.191426e-05 4.650859e-02 on
SCF iter 7 1.127058e-05 1.691208e-04 on
SCF iter 8 3.105489e-06 5.299229e-05 on
SCF iter 9 8.974321e-07 1.887687e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296110e+00 -3.526923e+01
Energy of MO: 1 occ -8.481301e-01 -2.307898e+01
Energy of MO: 2 occ -5.675557e-01 -1.544410e+01
Energy of MO: 3 occ -5.620045e-01 -1.529304e+01
Energy of MO: 4 occ -5.007467e-01 -1.362612e+01
Energy of MO: 5 occ -4.374403e-01 -1.190345e+01
Energy of MO: 6 occ -4.308051e-01 -1.172290e+01
Energy of MO: 7 unocc 1.406749e-01 3.827990e+00
Energy of MO: 8 unocc 1.507387e-01 4.101843e+00
Energy of MO: 9 unocc 1.605324e-01 4.368343e+00
Energy of MO: 10 unocc 1.654776e-01 4.502911e+00
Energy of MO: 11 unocc 1.799584e-01 4.896958e+00
Energy of MO: 12 unocc 1.897717e-01 5.163993e+00
Energy of MO: 13 unocc 1.963974e-01 5.344287e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229884e+01 -3.346712e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184397e+01 5.944094e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02
Elapsed time(omp) for the SCF = 0.027976[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.042895[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.237095e-02
2-th excited: norm of the residual = 5.347987e-02
3-th excited: norm of the residual = 6.613375e-02
4-th excited: norm of the residual = 6.527153e-02
Davidson iter=1
1-th excited: norm of the residual = 2.075555e-02
2-th excited: norm of the residual = 2.387259e-02
3-th excited: norm of the residual = 2.472506e-02
4-th excited: norm of the residual = 2.857990e-02
Davidson iter=2
1-th excited: norm of the residual = 5.837497e-03
2-th excited: norm of the residual = 6.950013e-03
3-th excited: norm of the residual = 2.724151e-03
4-th excited: norm of the residual = 4.623133e-03
Davidson iter=3
1-th excited: norm of the residual = 1.963206e-03
2-th excited: norm of the residual = 2.594474e-03
3-th excited: norm of the residual = 1.680875e-03
4-th excited: norm of the residual = 2.304851e-03
Davidson iter=4
1-th excited: norm of the residual = 8.876130e-04
2-th excited: norm of the residual = 5.906281e-03
3-th excited: norm of the residual = 3.544639e-02
4-th excited: norm of the residual = 2.527395e-02
Davidson iter=5
1-th excited: norm of the residual = 8.434970e-03
2-th excited: norm of the residual = 8.374027e-03
3-th excited: norm of the residual = 1.892502e-03
4-th excited: norm of the residual = 1.475544e-03
Davidson iter=6
1-th excited: norm of the residual = 2.755310e-03
2-th excited: norm of the residual = 8.359443e-04
3-th excited: norm of the residual = 4.487673e-04
4-th excited: norm of the residual = 3.536942e-04
Davidson iter=7
1-th excited: norm of the residual = 2.566415e-04
2-th excited: norm of the residual = 7.431665e-05
3-th excited: norm of the residual = 4.276870e-05
4-th excited: norm of the residual = 3.785091e-05
Davidson iter=8
1-th excited: norm of the residual = 3.618004e-05
2-th excited: norm of the residual = 1.045626e-05
3-th excited: norm of the residual = 6.098601e-06
4-th excited: norm of the residual = 5.582961e-06
Davidson iter=9
1-th excited: norm of the residual = 2.508862e-06
2-th excited: norm of the residual = 7.348075e-07
3-th excited: norm of the residual = 4.578803e-07
4-th excited: norm of the residual = 4.403559e-07
Davidson iter=10
1-th excited: norm of the residual = 1.690627e-07
2-th excited: norm of the residual = 4.594665e-08
3-th excited: norm of the residual = 1.562111e-08
4-th excited: norm of the residual = 3.012160e-08
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9)
Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7)
Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7)
Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02
Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02
Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02
Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02
Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02
Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02
Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02
Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02
Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00
Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00
Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00
Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01
Elapsed time(omp) for the CIS = 0.166533[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 3.839799e-05 1.044871e-03
Beads harmonic 1.657381e-04 4.509999e-03
Electronic
(inc. core rep.) -3.606216e+01 -9.813091e+02
Total -3.606196e+01 -9.813036e+02
Error 1.656701e-10 4.508150e-09
========== DONE: RPMD step 3
========== START: RPMD step 4
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.661018e-01 0.000000e+00
SCF iter 1 1.331771e-01 0.000000e+00
SCF iter 2 7.098217e-02 3.769433e-01
SCF iter 3 3.808865e-02 2.656321e-01
SCF iter 4 2.037306e-02 1.600071e-01
SCF iter 5 1.086864e-02 8.772406e-02
SCF iter 6 4.938185e-05 4.691118e-02 on
SCF iter 7 1.580433e-05 2.703993e-04 on
SCF iter 8 5.258207e-06 9.305990e-05 on
SCF iter 9 1.918945e-06 3.066103e-05 on
SCF iter 10 3.427829e-07 9.293742e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295211e+00 -3.524476e+01
Energy of MO: 1 occ -8.485411e-01 -2.309016e+01
Energy of MO: 2 occ -5.676341e-01 -1.544623e+01
Energy of MO: 3 occ -5.617085e-01 -1.528499e+01
Energy of MO: 4 occ -4.992556e-01 -1.358554e+01
Energy of MO: 5 occ -4.385323e-01 -1.193317e+01
Energy of MO: 6 occ -4.310964e-01 -1.173082e+01
Energy of MO: 7 unocc 1.404713e-01 3.822448e+00
Energy of MO: 8 unocc 1.504940e-01 4.095182e+00
Energy of MO: 9 unocc 1.605754e-01 4.369513e+00
Energy of MO: 10 unocc 1.661494e-01 4.521191e+00
Energy of MO: 11 unocc 1.793327e-01 4.879930e+00
Energy of MO: 12 unocc 1.897394e-01 5.163112e+00
Energy of MO: 13 unocc 1.966479e-01 5.351104e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229847e+01 -3.346612e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183416e+01 5.941426e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02
Elapsed time(omp) for the SCF = 0.039120[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.054774[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.197897e-02
2-th excited: norm of the residual = 5.332996e-02
3-th excited: norm of the residual = 6.583183e-02
4-th excited: norm of the residual = 6.523817e-02
Davidson iter=1
1-th excited: norm of the residual = 2.077504e-02
2-th excited: norm of the residual = 2.334732e-02
3-th excited: norm of the residual = 2.524977e-02
4-th excited: norm of the residual = 3.200552e-02
Davidson iter=2
1-th excited: norm of the residual = 5.801408e-03
2-th excited: norm of the residual = 7.138643e-03
3-th excited: norm of the residual = 4.047680e-03
4-th excited: norm of the residual = 9.409443e-03
Davidson iter=3
1-th excited: norm of the residual = 1.918747e-03
2-th excited: norm of the residual = 2.672592e-03
3-th excited: norm of the residual = 4.557486e-03
4-th excited: norm of the residual = 1.100721e-02
Davidson iter=4
1-th excited: norm of the residual = 9.371196e-04
2-th excited: norm of the residual = 1.766974e-02
3-th excited: norm of the residual = 2.885594e-03
4-th excited: norm of the residual = 2.798774e-03
Davidson iter=5
1-th excited: norm of the residual = 1.837567e-03
2-th excited: norm of the residual = 7.996640e-03
3-th excited: norm of the residual = 7.651137e-04
4-th excited: norm of the residual = 1.744746e-03
Davidson iter=6
1-th excited: norm of the residual = 3.492728e-03
2-th excited: norm of the residual = 2.694450e-03
3-th excited: norm of the residual = 4.284491e-04
4-th excited: norm of the residual = 1.024431e-03
Davidson iter=7
1-th excited: norm of the residual = 2.938147e-04
2-th excited: norm of the residual = 1.806684e-04
3-th excited: norm of the residual = 3.580423e-05
4-th excited: norm of the residual = 8.470934e-05
Davidson iter=8
1-th excited: norm of the residual = 3.236255e-05
2-th excited: norm of the residual = 1.983800e-05
3-th excited: norm of the residual = 4.039619e-06
4-th excited: norm of the residual = 1.148537e-05
Davidson iter=9
1-th excited: norm of the residual = 1.775645e-06
2-th excited: norm of the residual = 1.084591e-06
3-th excited: norm of the residual = 2.067143e-07
4-th excited: norm of the residual = 7.840100e-07
Davidson iter=10
1-th excited: norm of the residual = 1.134477e-07
2-th excited: norm of the residual = 6.905644e-08
3-th excited: norm of the residual = 1.600547e-08
4-th excited: norm of the residual = 1.322909e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9)
Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7)
Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7)
Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01
Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01
Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01
Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01
Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02
Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02
Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02
Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01
Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00
Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00
Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00
Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01
Elapsed time(omp) for the CIS = 0.241380[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662019e-01 0.000000e+00
SCF iter 1 1.332927e-01 0.000000e+00
SCF iter 2 7.104036e-02 3.778058e-01
SCF iter 3 3.809780e-02 2.656292e-01
SCF iter 4 2.036295e-02 1.595993e-01
SCF iter 5 1.085449e-02 8.756144e-02
SCF iter 6 5.231533e-05 4.683027e-02 on
SCF iter 7 1.774787e-05 2.975362e-04 on
SCF iter 8 5.809129e-06 1.072978e-04 on
SCF iter 9 2.059523e-06 3.390654e-05 on
SCF iter 10 4.023303e-07 1.026532e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297309e+00 -3.530184e+01
Energy of MO: 1 occ -8.478205e-01 -2.307056e+01
Energy of MO: 2 occ -5.670775e-01 -1.543109e+01
Energy of MO: 3 occ -5.634297e-01 -1.533183e+01
Energy of MO: 4 occ -5.010085e-01 -1.363324e+01
Energy of MO: 5 occ -4.362251e-01 -1.187038e+01
Energy of MO: 6 occ -4.318159e-01 -1.175040e+01
Energy of MO: 7 unocc 1.407323e-01 3.829550e+00
Energy of MO: 8 unocc 1.507094e-01 4.101045e+00
Energy of MO: 9 unocc 1.614897e-01 4.394395e+00
Energy of MO: 10 unocc 1.651114e-01 4.492945e+00
Energy of MO: 11 unocc 1.794643e-01 4.883510e+00
Energy of MO: 12 unocc 1.913540e-01 5.207050e+00
Energy of MO: 13 unocc 1.954195e-01 5.317679e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229899e+01 -3.346753e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185776e+01 5.947848e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02
Elapsed time(omp) for the SCF = 0.054606[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.056254[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.335862e-02
2-th excited: norm of the residual = 5.367020e-02
3-th excited: norm of the residual = 6.539745e-02
4-th excited: norm of the residual = 6.454770e-02
Davidson iter=1
1-th excited: norm of the residual = 2.046982e-02
2-th excited: norm of the residual = 2.292853e-02
3-th excited: norm of the residual = 2.813947e-02
4-th excited: norm of the residual = 2.922485e-02
Davidson iter=2
1-th excited: norm of the residual = 5.686466e-03
2-th excited: norm of the residual = 6.543385e-03
3-th excited: norm of the residual = 6.756892e-03
4-th excited: norm of the residual = 6.733149e-03
Davidson iter=3
1-th excited: norm of the residual = 2.128446e-03
2-th excited: norm of the residual = 3.427965e-03
3-th excited: norm of the residual = 1.389780e-02
4-th excited: norm of the residual = 6.616422e-03
Davidson iter=4
1-th excited: norm of the residual = 1.151679e-02
2-th excited: norm of the residual = 5.354693e-03
3-th excited: norm of the residual = 2.401174e-03
4-th excited: norm of the residual = 4.251502e-03
Davidson iter=5
1-th excited: norm of the residual = 3.589186e-03
2-th excited: norm of the residual = 9.227729e-04
3-th excited: norm of the residual = 5.636660e-04
4-th excited: norm of the residual = 1.593053e-03
Davidson iter=6
1-th excited: norm of the residual = 7.355107e-04
2-th excited: norm of the residual = 1.913650e-04
3-th excited: norm of the residual = 1.414916e-04
4-th excited: norm of the residual = 4.552974e-04
Davidson iter=7
1-th excited: norm of the residual = 9.470826e-05
2-th excited: norm of the residual = 2.477343e-05
3-th excited: norm of the residual = 1.822099e-05
4-th excited: norm of the residual = 8.094116e-05
Davidson iter=8
1-th excited: norm of the residual = 1.314174e-05
2-th excited: norm of the residual = 3.431854e-06
3-th excited: norm of the residual = 2.577667e-06
4-th excited: norm of the residual = 9.188532e-06
Davidson iter=9
1-th excited: norm of the residual = 7.533371e-07
2-th excited: norm of the residual = 2.011136e-07
3-th excited: norm of the residual = 1.522590e-07
4-th excited: norm of the residual = 5.376985e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9)
Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7)
Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7)
Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01
Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02
Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01
Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01
Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01
Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01
Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01
Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01
Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00
Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00
Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00
Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01
Elapsed time(omp) for the CIS = 0.246386[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662193e-01 0.000000e+00
SCF iter 1 1.333255e-01 0.000000e+00
SCF iter 2 7.104549e-02 3.771850e-01
SCF iter 3 3.809722e-02 2.646280e-01
SCF iter 4 2.036001e-02 1.598534e-01
SCF iter 5 1.085092e-02 8.721109e-02
SCF iter 6 4.188886e-05 4.650543e-02 on
SCF iter 7 1.126085e-05 1.689547e-04 on
SCF iter 8 3.102026e-06 5.299998e-05 on
SCF iter 9 8.959392e-07 1.884415e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296100e+00 -3.526897e+01
Energy of MO: 1 occ -8.481262e-01 -2.307887e+01
Energy of MO: 2 occ -5.675470e-01 -1.544386e+01
Energy of MO: 3 occ -5.620012e-01 -1.529295e+01
Energy of MO: 4 occ -5.007589e-01 -1.362645e+01
Energy of MO: 5 occ -4.374298e-01 -1.190317e+01
Energy of MO: 6 occ -4.307999e-01 -1.172276e+01
Energy of MO: 7 unocc 1.406726e-01 3.827927e+00
Energy of MO: 8 unocc 1.507399e-01 4.101875e+00
Energy of MO: 9 unocc 1.605289e-01 4.368248e+00
Energy of MO: 10 unocc 1.654707e-01 4.502724e+00
Energy of MO: 11 unocc 1.799618e-01 4.897050e+00
Energy of MO: 12 unocc 1.897731e-01 5.164029e+00
Energy of MO: 13 unocc 1.963898e-01 5.344082e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229884e+01 -3.346713e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184382e+01 5.944055e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02
Elapsed time(omp) for the SCF = 0.042359[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.057041[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.237289e-02
2-th excited: norm of the residual = 5.348240e-02
3-th excited: norm of the residual = 6.613229e-02
4-th excited: norm of the residual = 6.527210e-02
Davidson iter=1
1-th excited: norm of the residual = 2.075784e-02
2-th excited: norm of the residual = 2.386654e-02
3-th excited: norm of the residual = 2.472576e-02
4-th excited: norm of the residual = 2.857362e-02
Davidson iter=2
1-th excited: norm of the residual = 5.836722e-03
2-th excited: norm of the residual = 6.945088e-03
3-th excited: norm of the residual = 2.722445e-03
4-th excited: norm of the residual = 4.616473e-03
Davidson iter=3
1-th excited: norm of the residual = 1.962732e-03
2-th excited: norm of the residual = 2.590437e-03
3-th excited: norm of the residual = 1.678425e-03
4-th excited: norm of the residual = 2.298867e-03
Davidson iter=4
1-th excited: norm of the residual = 8.922800e-04
2-th excited: norm of the residual = 5.867211e-03
3-th excited: norm of the residual = 3.537929e-02
4-th excited: norm of the residual = 2.546470e-02
Davidson iter=5
1-th excited: norm of the residual = 8.433766e-03
2-th excited: norm of the residual = 8.387770e-03
3-th excited: norm of the residual = 1.888708e-03
4-th excited: norm of the residual = 1.474994e-03
Davidson iter=6
1-th excited: norm of the residual = 2.751166e-03
2-th excited: norm of the residual = 8.400699e-04
3-th excited: norm of the residual = 4.470342e-04
4-th excited: norm of the residual = 3.529747e-04
Davidson iter=7
1-th excited: norm of the residual = 2.566624e-04
2-th excited: norm of the residual = 7.481587e-05
3-th excited: norm of the residual = 4.266503e-05
4-th excited: norm of the residual = 3.782963e-05
Davidson iter=8
1-th excited: norm of the residual = 3.621550e-05
2-th excited: norm of the residual = 1.053587e-05
3-th excited: norm of the residual = 6.083089e-06
4-th excited: norm of the residual = 5.570068e-06
Davidson iter=9
1-th excited: norm of the residual = 2.502097e-06
2-th excited: norm of the residual = 7.377979e-07
3-th excited: norm of the residual = 4.558750e-07
4-th excited: norm of the residual = 4.394550e-07
Davidson iter=10
1-th excited: norm of the residual = 1.685526e-07
2-th excited: norm of the residual = 4.608908e-08
3-th excited: norm of the residual = 1.545162e-08
4-th excited: norm of the residual = 3.043381e-08
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9)
Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7)
Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7)
Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02
Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02
Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02
Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02
Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02
Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02
Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02
Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02
Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00
Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00
Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00
Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01
Elapsed time(omp) for the CIS = 0.245479[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 6.825489e-05 1.857325e-03
Beads harmonic 1.654776e-04 4.502911e-03
Electronic
(inc. core rep.) -3.606219e+01 -9.813099e+02
Total -3.606196e+01 -9.813036e+02
Error 3.619363e-10 9.848866e-09
========== DONE: RPMD step 4
========== START: RPMD step 5
---------- Beads number 0
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.661042e-01 0.000000e+00
SCF iter 1 1.331819e-01 0.000000e+00
SCF iter 2 7.098373e-02 3.769555e-01
SCF iter 3 3.808856e-02 2.656346e-01
SCF iter 4 2.037246e-02 1.600063e-01
SCF iter 5 1.086801e-02 8.772086e-02
SCF iter 6 4.934428e-05 4.690799e-02 on
SCF iter 7 1.579097e-05 2.701614e-04 on
SCF iter 8 5.254515e-06 9.306187e-05 on
SCF iter 9 1.917861e-06 3.064094e-05 on
SCF iter 10 3.423193e-07 9.287536e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.295197e+00 -3.524440e+01
Energy of MO: 1 occ -8.485358e-01 -2.309002e+01
Energy of MO: 2 occ -5.676256e-01 -1.544600e+01
Energy of MO: 3 occ -5.616999e-01 -1.528475e+01
Energy of MO: 4 occ -4.992739e-01 -1.358604e+01
Energy of MO: 5 occ -4.385205e-01 -1.193284e+01
Energy of MO: 6 occ -4.310856e-01 -1.173053e+01
Energy of MO: 7 unocc 1.404684e-01 3.822370e+00
Energy of MO: 8 unocc 1.504955e-01 4.095225e+00
Energy of MO: 9 unocc 1.605672e-01 4.369292e+00
Energy of MO: 10 unocc 1.661427e-01 4.521010e+00
Energy of MO: 11 unocc 1.793381e-01 4.880077e+00
Energy of MO: 12 unocc 1.897379e-01 5.163072e+00
Energy of MO: 13 unocc 1.966401e-01 5.350892e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229848e+01 -3.346614e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183397e+01 5.941372e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02
Elapsed time(omp) for the SCF = 0.038915[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.056335[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.198302e-02
2-th excited: norm of the residual = 5.333439e-02
3-th excited: norm of the residual = 6.583076e-02
4-th excited: norm of the residual = 6.523735e-02
Davidson iter=1
1-th excited: norm of the residual = 2.077649e-02
2-th excited: norm of the residual = 2.334041e-02
3-th excited: norm of the residual = 2.525076e-02
4-th excited: norm of the residual = 3.198161e-02
Davidson iter=2
1-th excited: norm of the residual = 5.800230e-03
2-th excited: norm of the residual = 7.131542e-03
3-th excited: norm of the residual = 4.045164e-03
4-th excited: norm of the residual = 9.393031e-03
Davidson iter=3
1-th excited: norm of the residual = 1.918814e-03
2-th excited: norm of the residual = 2.666966e-03
3-th excited: norm of the residual = 4.557663e-03
4-th excited: norm of the residual = 1.098252e-02
Davidson iter=4
1-th excited: norm of the residual = 9.590512e-04
2-th excited: norm of the residual = 1.765726e-02
3-th excited: norm of the residual = 2.872750e-03
4-th excited: norm of the residual = 2.800245e-03
Davidson iter=5
1-th excited: norm of the residual = 1.878188e-03
2-th excited: norm of the residual = 8.006672e-03
3-th excited: norm of the residual = 7.641050e-04
4-th excited: norm of the residual = 1.753753e-03
Davidson iter=6
1-th excited: norm of the residual = 3.454069e-03
2-th excited: norm of the residual = 2.704070e-03
3-th excited: norm of the residual = 4.244265e-04
4-th excited: norm of the residual = 1.019704e-03
Davidson iter=7
1-th excited: norm of the residual = 2.877348e-04
2-th excited: norm of the residual = 1.805417e-04
3-th excited: norm of the residual = 3.513685e-05
4-th excited: norm of the residual = 8.330745e-05
Davidson iter=8
1-th excited: norm of the residual = 3.170131e-05
2-th excited: norm of the residual = 1.983156e-05
3-th excited: norm of the residual = 3.963538e-06
4-th excited: norm of the residual = 1.131679e-05
Davidson iter=9
1-th excited: norm of the residual = 1.744996e-06
2-th excited: norm of the residual = 1.087729e-06
3-th excited: norm of the residual = 2.029654e-07
4-th excited: norm of the residual = 7.749059e-07
Davidson iter=10
1-th excited: norm of the residual = 1.167596e-07
2-th excited: norm of the residual = 7.259895e-08
3-th excited: norm of the residual = 1.603567e-08
4-th excited: norm of the residual = 1.333150e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9)
Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7)
Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7)
Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01
Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01
Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01
Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01
Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02
Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02
Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02
Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01
Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00
Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00
Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00
Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01
Elapsed time(omp) for the CIS = 0.227379[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662042e-01 0.000000e+00
SCF iter 1 1.332971e-01 0.000000e+00
SCF iter 2 7.104179e-02 3.778160e-01
SCF iter 3 3.809771e-02 2.656319e-01
SCF iter 4 2.036239e-02 1.595985e-01
SCF iter 5 1.085390e-02 8.755801e-02
SCF iter 6 5.226859e-05 4.682684e-02 on
SCF iter 7 1.772838e-05 2.973085e-04 on
SCF iter 8 5.803543e-06 1.072286e-04 on
SCF iter 9 2.057739e-06 3.387318e-05 on
SCF iter 10 4.017506e-07 1.025463e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297294e+00 -3.530145e+01
Energy of MO: 1 occ -8.478157e-01 -2.307042e+01
Energy of MO: 2 occ -5.670684e-01 -1.543084e+01
Energy of MO: 3 occ -5.634219e-01 -1.533161e+01
Energy of MO: 4 occ -5.010242e-01 -1.363367e+01
Energy of MO: 5 occ -4.362137e-01 -1.187008e+01
Energy of MO: 6 occ -4.318066e-01 -1.175015e+01
Energy of MO: 7 unocc 1.407295e-01 3.829476e+00
Energy of MO: 8 unocc 1.507103e-01 4.101069e+00
Energy of MO: 9 unocc 1.614821e-01 4.394187e+00
Energy of MO: 10 unocc 1.651016e-01 4.492680e+00
Energy of MO: 11 unocc 1.794722e-01 4.883726e+00
Energy of MO: 12 unocc 1.913514e-01 5.206977e+00
Energy of MO: 13 unocc 1.954129e-01 5.317497e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229900e+01 -3.346754e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185756e+01 5.947791e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02
Elapsed time(omp) for the SCF = 0.035001[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.066878[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.336084e-02
2-th excited: norm of the residual = 5.367221e-02
3-th excited: norm of the residual = 6.539758e-02
4-th excited: norm of the residual = 6.454823e-02
Davidson iter=1
1-th excited: norm of the residual = 2.047175e-02
2-th excited: norm of the residual = 2.292527e-02
3-th excited: norm of the residual = 2.813369e-02
4-th excited: norm of the residual = 2.921275e-02
Davidson iter=2
1-th excited: norm of the residual = 5.685121e-03
2-th excited: norm of the residual = 6.539479e-03
3-th excited: norm of the residual = 6.752685e-03
4-th excited: norm of the residual = 6.719170e-03
Davidson iter=3
1-th excited: norm of the residual = 2.129031e-03
2-th excited: norm of the residual = 3.418582e-03
3-th excited: norm of the residual = 1.387415e-02
4-th excited: norm of the residual = 6.592555e-03
Davidson iter=4
1-th excited: norm of the residual = 1.151406e-02
2-th excited: norm of the residual = 5.381535e-03
3-th excited: norm of the residual = 2.398301e-03
4-th excited: norm of the residual = 4.252697e-03
Davidson iter=5
1-th excited: norm of the residual = 3.588659e-03
2-th excited: norm of the residual = 9.269550e-04
3-th excited: norm of the residual = 5.622448e-04
4-th excited: norm of the residual = 1.593707e-03
Davidson iter=6
1-th excited: norm of the residual = 7.354392e-04
2-th excited: norm of the residual = 1.923216e-04
3-th excited: norm of the residual = 1.413389e-04
4-th excited: norm of the residual = 4.548343e-04
Davidson iter=7
1-th excited: norm of the residual = 9.470402e-05
2-th excited: norm of the residual = 2.488740e-05
3-th excited: norm of the residual = 1.817896e-05
4-th excited: norm of the residual = 8.093078e-05
Davidson iter=8
1-th excited: norm of the residual = 1.315117e-05
2-th excited: norm of the residual = 3.450610e-06
3-th excited: norm of the residual = 2.573451e-06
4-th excited: norm of the residual = 9.193850e-06
Davidson iter=9
1-th excited: norm of the residual = 7.546640e-07
2-th excited: norm of the residual = 2.024091e-07
3-th excited: norm of the residual = 1.521844e-07
4-th excited: norm of the residual = 5.388275e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9)
Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7)
Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7)
Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01
Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02
Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01
Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01
Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01
Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01
Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01
Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01
Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00
Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00
Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00
Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01
Elapsed time(omp) for the CIS = 0.232010[s].
********** DONE: PM3/PDDG-CIS **********
---------- Beads number 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.662215e-01 0.000000e+00
SCF iter 1 1.333298e-01 0.000000e+00
SCF iter 2 7.104687e-02 3.771956e-01
SCF iter 3 3.809712e-02 2.646321e-01
SCF iter 4 2.035946e-02 1.598526e-01
SCF iter 5 1.085035e-02 8.720875e-02
SCF iter 6 4.185632e-05 4.650137e-02 on
SCF iter 7 1.124839e-05 1.687414e-04 on
SCF iter 8 3.097588e-06 5.301002e-05 on
SCF iter 9 8.940237e-07 1.880207e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296088e+00 -3.526863e+01
Energy of MO: 1 occ -8.481212e-01 -2.307874e+01
Energy of MO: 2 occ -5.675359e-01 -1.544356e+01
Energy of MO: 3 occ -5.619969e-01 -1.529284e+01
Energy of MO: 4 occ -5.007747e-01 -1.362688e+01
Energy of MO: 5 occ -4.374163e-01 -1.190280e+01
Energy of MO: 6 occ -4.307933e-01 -1.172258e+01
Energy of MO: 7 unocc 1.406696e-01 3.827846e+00
Energy of MO: 8 unocc 1.507414e-01 4.101916e+00
Energy of MO: 9 unocc 1.605244e-01 4.368125e+00
Energy of MO: 10 unocc 1.654619e-01 4.502483e+00
Energy of MO: 11 unocc 1.799662e-01 4.897169e+00
Energy of MO: 12 unocc 1.897748e-01 5.164076e+00
Energy of MO: 13 unocc 1.963801e-01 5.343818e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229885e+01 -3.346714e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.184364e+01 5.944004e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02
Elapsed time(omp) for the SCF = 0.029140[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.055979[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.237538e-02
2-th excited: norm of the residual = 5.348565e-02
3-th excited: norm of the residual = 6.613042e-02
4-th excited: norm of the residual = 6.527284e-02
Davidson iter=1
1-th excited: norm of the residual = 2.076080e-02
2-th excited: norm of the residual = 2.385875e-02
3-th excited: norm of the residual = 2.472667e-02
4-th excited: norm of the residual = 2.856558e-02
Davidson iter=2
1-th excited: norm of the residual = 5.835719e-03
2-th excited: norm of the residual = 6.938765e-03
3-th excited: norm of the residual = 2.720259e-03
4-th excited: norm of the residual = 4.607928e-03
Davidson iter=3
1-th excited: norm of the residual = 1.962125e-03
2-th excited: norm of the residual = 2.585262e-03
3-th excited: norm of the residual = 1.675275e-03
4-th excited: norm of the residual = 2.291204e-03
Davidson iter=4
1-th excited: norm of the residual = 8.982856e-04
2-th excited: norm of the residual = 5.817292e-03
3-th excited: norm of the residual = 3.528937e-02
4-th excited: norm of the residual = 2.571307e-02
Davidson iter=5
1-th excited: norm of the residual = 8.432270e-03
2-th excited: norm of the residual = 8.405274e-03
3-th excited: norm of the residual = 1.883794e-03
4-th excited: norm of the residual = 1.474274e-03
Davidson iter=6
1-th excited: norm of the residual = 2.745819e-03
2-th excited: norm of the residual = 8.453522e-04
3-th excited: norm of the residual = 4.448068e-04
4-th excited: norm of the residual = 3.520506e-04
Davidson iter=7
1-th excited: norm of the residual = 2.566914e-04
2-th excited: norm of the residual = 7.545939e-05
3-th excited: norm of the residual = 4.253223e-05
4-th excited: norm of the residual = 3.780342e-05
Davidson iter=8
1-th excited: norm of the residual = 3.626047e-05
2-th excited: norm of the residual = 1.063839e-05
3-th excited: norm of the residual = 6.063338e-06
4-th excited: norm of the residual = 5.553875e-06
Davidson iter=9
1-th excited: norm of the residual = 2.493248e-06
2-th excited: norm of the residual = 7.415663e-07
3-th excited: norm of the residual = 4.532627e-07
4-th excited: norm of the residual = 4.382510e-07
Davidson iter=10
1-th excited: norm of the residual = 1.678956e-07
2-th excited: norm of the residual = 4.626972e-08
3-th excited: norm of the residual = 1.526493e-08
4-th excited: norm of the residual = 3.089652e-08
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9)
Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7)
Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7)
Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02
Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02
Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02
Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02
Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02
Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02
Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02
Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02
Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00
Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00
Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00
Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01
Elapsed time(omp) for the CIS = 0.226478[s].
********** DONE: PM3/PDDG-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Beads kinetic 1.066309e-04 2.901598e-03
Beads harmonic 1.651443e-04 4.493841e-03
Electronic
(inc. core rep.) -3.606223e+01 -9.813110e+02
Total -3.606196e+01 -9.813036e+02
Error 6.995009e-10 1.903454e-08
========== DONE: RPMD step 5
********** DONE: Ring Polymer Molecular dynamics **********
Summary for memory usage:
Max Heap: 1.032680[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 25.28[s]. <<<<<
>>>>> Elapsed time: 26[s]. <<<<<
>>>>> Elapsed time(OMP): 25.4234[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_vdw_MC.in 0000644 0001750 0001750 00000001367 12423226372 016202 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
vdW yes
vdW_s6 0.88
vdW_d 20
SCF_END
MC
total_steps 5
electronic_state 0
temperature 300
step_width 0.05
seed 398
MC_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_directCIS_singlet_MC.in 0000644 0001750 0001750 00000001433 12423226372 020732 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
MC
total_steps 5
electronic_state 1
temperature 300
step_width 0.05
seed 398
MC_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_opt_gediis.in 0000644 0001750 0001750 00000001110 12423226372 017772 0 ustar mbanck mbanck // example of the input file
THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
OPTIMIZATION
method gediis
total_steps 50
electronic_state 0
max_gradient 0.00045
rms_gradient 0.00030
OPTIMIZATION_END
// methylene-3
GEOMETRY
C -0.1000 0.1000 0.0000
C 1.6938 0.0000 -0.1000
H -0.381 1.1411 0.0000
H -0.2681 -0.5205 -0.9016
H -0.3681 -0.4725 0.8016
H 1.9519 0.5200 -0.9007
H 1.8519 0.5300 0.8007
H 1.7519 -1.0401 -0.1000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_directCIS_singlet.in 0000644 0001750 0001750 00000001306 12423226372 021211 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat 0000644 0001750 0001750 00000011102 12423226372 024316 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/11/1(Fri.) 16:15:35 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 1.900000e-01[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 1
Time width(dt): 0.050000[fs]
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | memory |
limit_heap | 0.19 | memory_end | md | total_steps | 1 | electronic_state | 1 | dt | 0.05 |
md_end | cis | davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 |
cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 |
h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 |
-0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 |
h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
Error in base::MallocerFreer::Malloc: Reaches limit of heap. Change the "limit_heap" option in the memory-directive, machine you using, or your study!!!
Heap Limit: 0.19[MB].
Current Heap: 0.091712[MB].
Required Heap: 0.131072[MB].
key value pairs:
backtrace:
./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1]
./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a]
./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf]
./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c]
./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd]
./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e]
./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7]
./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2]
./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a]
./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1]
./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72]
./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c]
./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094]
./molds(main+0x6e2) [0x5f2ff6]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d]
./molds() [0x48f4f9]
Summary for memory usage:
Max Heap: 0.091712[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished abnormally.............. <<<<<
>>>>> CPU time: 0[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.00606799[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_mndo_directCIS_singlet.in 0000644 0001750 0001750 00000000756 12423226372 020534 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 4
active_vir 4
nstates 16
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001365 12423226372 021152 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_am1_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001364 12423226372 020672 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/FNC2_TNC2.in 0000644 0001750 0001750 00000020037 12423226372 014673 0 ustar mbanck mbanck
THEORY
//cndo/2
//indo
//zindo/s
//none
//principal_axes
//translate
//rotate
pm3-d
THEORY_END
SCF
max_iter 100
rms_density 1e-06
damping_thresh 1e-2
damping_weight 0.90
SCF_END
CIS
davidson no
active_occ 6
active_vir 6
nstates 1000
CIS_END
GEOMETRY
C 10.01632345 11.59099622 -2.67899816
C 9.28763511 10.93561816 -1.68149740
C 8.12606907 10.24921262 -2.03740062
C 7.69323667 10.21731653 -3.38236729
C 8.42066824 10.87126389 -4.36806037
C 9.58827837 11.56033032 -4.01061556
C 7.17465396 9.47698038 -1.22119959
C 7.14760120 9.20387281 0.14654593
C 6.11280305 8.42301910 0.66224412
C 5.09496598 7.91151605 -0.16680983
C 5.13289070 8.19957533 -1.54773315
C 6.16239558 8.96940844 -2.06548119
C 6.40195760 9.39955845 -3.51947184
C 5.23929250 10.27962324 -4.04048801
C 6.62211897 8.16584764 -4.42977874
C 4.01136656 7.07308202 0.40518007
C 3.45637678 7.35975644 1.66452676
C 2.46848777 6.55721539 2.22176599
C 1.98027881 5.43176269 1.53231267
C 2.51201831 5.15465126 0.25875438
C 3.51145265 5.95409669 -0.28425035
C 0.04390214 5.16938364 3.04331709
C -0.72218978 6.29238791 2.70245427
C -1.62143660 6.83278563 3.62031942
C -1.79355657 6.26130925 4.89004590
C -1.03099935 5.13193343 5.21636149
C -0.11876397 4.59405949 4.31052253
C -2.80080133 6.83627289 5.86951231
C 0.91315561 3.20813486 1.84100442
C 2.07388759 2.42759399 1.70862949
C -0.33471537 2.57339317 1.73106527
C -0.41597965 1.20399254 1.51157203
C 0.73915942 0.41401694 1.36738242
C 1.98433725 1.06137763 1.46323633
N 0.98060897 4.60786145 2.10878331
H 10.16508719 12.07245399 -4.77215603
H 10.92162442 12.12749164 -2.41904248
H 9.62302410 10.96083036 -0.65072892
H 8.09661571 10.85239647 -5.40311244
H 7.92507670 9.57812693 0.80316695
H 6.10255072 8.17697191 1.71757993
H 4.34048617 7.83043714 -2.18971103
H 3.80068168 8.23048562 2.21065473
H 2.06171073 6.79738101 3.19495726
H 3.92802815 5.69496462 -1.25104685
H 2.14883756 4.29603259 -0.29061267
H -0.61962501 6.73288098 1.71928429
H -2.20955344 7.69821866 3.33486071
H -1.14329674 4.67589700 6.19439666
H 0.47077990 3.72536700 4.57536000
H -1.23746015 3.16303928 1.82002237
H -1.39159946 0.73783520 1.45211855
H 2.89555908 0.48925951 1.33354341
H 3.04433174 2.90034771 1.78697889
H -2.57902488 6.51603435 6.89235879
H -3.81624498 6.49992983 5.62229620
H 7.44678514 7.55741255 -4.04774379
H 6.86152884 8.48590912 -5.45015711
H 4.30862337 9.70147535 -4.06741729
H 5.09872897 11.14554683 -3.38730213
H 5.45771749 10.63312068 -5.05461381
H 5.71440496 7.55246547 -4.46154757
H -2.79419099 7.93113660 5.84271662
C -0.43175451 -1.57556774 0.37599044
C -0.55803521 -2.94563947 0.14636492
C 0.40912939 -3.80964341 0.66140789
C 1.49977239 -3.29545339 1.39806934
C 1.61164986 -1.93500648 1.63571627
C 0.64027287 -1.04776775 1.12298193
C 0.54583029 -5.27090411 0.57411083
C -0.26124050 -6.23555660 -0.03178170
C 0.13161062 -7.57411505 0.01791488
C 1.32119531 -7.96653381 0.66202814
C 2.11758718 -6.98219811 1.28550721
C 1.72982352 -5.65309045 1.24410239
C 2.43969613 -4.42744670 1.83651168
C 3.84741665 -4.24589277 1.21747050
C 2.51734623 -4.52652077 3.37985040
C 1.74751388 -9.38918855 0.67256989
C 1.59827116 -10.20058279 -0.46596084
C 2.02476776 -11.52409581 -0.47048406
C 2.63554543 -12.08454424 0.66432902
C 2.78401220 -11.28149444 1.80790482
C 2.34022308 -9.96375772 1.81071231
C 3.72481923 -13.95729550 -0.52529301
C 4.61823311 -13.17489359 -1.27594649
C 5.21176468 -13.68770228 -2.42525761
C 4.95341222 -14.99766654 -2.85614463
C 4.07364780 -15.77639889 -2.09431057
C 3.45830058 -15.26618866 -0.95245011
C 5.59866561 -15.54044725 -4.11872831
C 2.97154038 -14.25169649 1.81158795
C 1.80354344 -14.20450073 2.59136233
C 4.00652282 -15.12243527 2.19242889
C 3.87039884 -15.92823099 3.32100236
C 2.71102022 -15.87115678 4.09889950
C 1.68202857 -15.00177329 3.72777503
N 3.10345312 -13.43135712 0.65049313
H -1.16327147 -0.89830676 -0.04680818
H -1.39290752 -3.32366334 -0.43119419
H 2.42900207 -1.54563058 2.23266345
H -1.18809901 -5.95782077 -0.52081976
H -0.50106772 -8.33289732 -0.42801025
H 3.04562264 -7.27419368 1.76496169
H 1.15828628 -9.78067534 -1.36303140
H 1.90526921 -12.12910213 -1.35990284
H 2.44792516 -9.36940099 2.71072123
H 3.24277308 -11.70129620 2.69370279
H 4.83674100 -12.16504824 -0.95308615
H 5.89830266 -13.06546327 -2.99034891
H 3.85471614 -16.79257435 -2.40520872
H 2.77176786 -15.87950496 -0.38313981
H 4.90947342 -15.16161936 1.59704368
H 4.67979891 -16.59298770 3.60068548
H 2.61113609 -16.49367784 4.97992390
H 0.77354825 -14.95293600 4.31732330
H 1.00052927 -13.53963780 2.30038596
H 5.42885261 -16.61759914 -4.21162586
H 6.68047411 -15.36314232 -4.11495635
H 1.51643308 -4.65654756 3.80117849
H 2.96133161 -3.61521012 3.79638498
H 4.48717795 -5.09738807 1.47577916
H 3.77464290 -4.17604821 0.12847887
H 4.31439903 -3.33149915 1.60104406
H 3.13861062 -5.38052627 3.67313197
H 5.18224531 -15.05367521 -5.00998950
C -5.01278732 -9.96988289 -0.18469114
C -4.74200148 -8.66292641 0.23094571
C -4.83416717 -7.62879098 -0.70174502
C -5.19269748 -7.89546033 -2.04249237
C -5.46197164 -9.19626125 -2.44802644
C -5.37029071 -10.23521589 -1.51137047
C -4.60593939 -6.18224497 -0.55887667
C -4.22280787 -5.41801263 0.54414817
C -4.06067521 -4.04179830 0.38928248
C -4.27172710 -3.41012183 -0.85534917
C -4.64617834 -4.19817185 -1.96655643
C -4.81721503 -5.56361357 -1.81145576
C -5.21727920 -6.60237363 -2.86845135
C -4.17764553 -6.65256832 -4.01521757
C -6.63879912 -6.31984020 -3.41541810
C -4.08846847 -1.94462767 -0.96371499
C -4.40328119 -1.09638042 0.07284029
C -4.15651361 0.30796168 0.03975257
C -3.58566805 0.95213123 -1.03516790
C -3.24995474 0.12177786 -2.17082757
C -3.51801418 -1.32897645 -2.14124953
N -3.18154526 -1.99221702 -3.24299676
N -2.70020759 0.57544124 -3.29257492
S -2.50070791 -0.81173899 -4.37110852
H -4.94455590 -10.78544395 0.52592780
H -4.46368682 -8.46065838 1.25904324
H -5.57615597 -11.25429994 -1.81766811
H -5.73811225 -9.41311580 -3.47419354
H -4.03417546 -5.88195267 1.50525360
H -3.71925080 -3.44994269 1.22982762
H -4.85824795 -1.50899213 0.96481763
H -4.40881385 0.88538217 0.92099063
H -4.77278723 -3.72648708 -2.93043638
H -3.18038229 -6.85313310 -3.61360594
H -4.15680661 -5.69556249 -4.54809165
H -7.36081848 -6.28303654 -2.59459544
H -6.93793270 -7.10891072 -4.11467823
H -6.65542320 -5.36123405 -3.94606364
H -4.43866463 -7.44277087 -4.72820753
C -2.16811450 2.94844964 -1.62336593
C -1.86903012 4.30570563 -1.52340868
C -2.73158298 5.14451846 -0.81728987
C -3.90418005 4.62327310 -0.22429313
C -4.19642376 3.27323831 -0.32000427
C -3.31999701 2.40836578 -1.01462417
C -2.66585640 6.58418950 -0.53701602
C -1.70869735 7.54333345 -0.87437760
C -1.88772377 8.85631645 -0.44186364
C -3.01038717 9.23536631 0.32582196
C -3.98481757 8.25935946 0.63493868
C -3.80431181 6.95254921 0.21345351
C -4.70804009 5.73674499 0.46156316
C -6.08352853 5.92505728 -0.22683627
C -4.86997873 5.46451769 1.97715619
C -3.12303664 10.62977935 0.81743759
C -2.00482325 11.36985905 1.12856965
C -2.06183775 12.72963013 1.57780331
C -3.24600791 13.38499216 1.73972350
C -4.45648750 12.68028934 1.45744488
C -4.40563198 11.28261633 0.99741136
N -5.58721705 10.71637663 0.77400030
N -5.67145483 13.20866210 1.58826283
S -6.82108408 11.93942051 1.12946307
H -1.51280256 2.29276144 -2.17639665
H -0.96874224 4.69528206 -1.98436275
H -5.10811845 2.87596472 0.11205134
H -0.84133740 7.28019054 -1.46880809
H -1.16342398 9.60950797 -0.72684754
H -1.03078180 10.90307029 1.05180519
H -1.12893659 13.23517583 1.79745278
H -3.30522512 14.40940555 2.07925244
H -4.86882563 8.55123378 1.18353847
H -5.94941443 6.11332067 -1.29576841
H -6.61421579 6.77434338 0.21728977
H -3.89026943 5.36895261 2.45356265
H -5.44024232 4.54226474 2.13667863
H -5.41244217 6.29137895 2.44998471
H -6.69608339 5.02519022 -0.09975952
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_davidsonCIS_singlet_force.in 0000644 0001750 0001750 00000001461 12423226372 022067 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/h2s_zindos_davidsonCIS_singlet.in 0000644 0001750 0001750 00000000675 12423226372 021460 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 4
active_vir 2
nstates 3
max_iter 200
max_dim 8
norm_tol 0.000001
CIS_END
GEOMETRY
S -0.559299 0.471698 0.300000
H 0.750701 0.471698 0.000000
H -0.996586 1.706558 -0.200000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000027356 12423226372 021725 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:29 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 |
max_dim | 49 | norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 |
c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 |
-0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 |
h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330623e-01 0.000000e+00
SCF iter 2 7.094566e-02 3.770471e-01
SCF iter 3 3.809637e-02 2.647375e-01
SCF iter 4 2.039204e-02 1.598982e-01
SCF iter 5 1.088625e-02 8.769416e-02
SCF iter 6 4.432294e-05 4.687882e-02 on
SCF iter 7 1.298476e-05 2.256345e-04 on
SCF iter 8 4.134800e-06 7.632600e-05 on
SCF iter 9 1.530547e-06 2.296559e-05 on
SCF iter 10 2.618402e-07 6.763177e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296600e+00 -3.528257e+01
Energy of MO: 1 occ -8.489860e-01 -2.310227e+01
Energy of MO: 2 occ -5.677530e-01 -1.544947e+01
Energy of MO: 3 occ -5.624206e-01 -1.530436e+01
Energy of MO: 4 occ -4.997217e-01 -1.359823e+01
Energy of MO: 5 occ -4.381053e-01 -1.192155e+01
Energy of MO: 6 occ -4.317509e-01 -1.174863e+01
Energy of MO: 7 unocc 1.407288e-01 3.829457e+00
Energy of MO: 8 unocc 1.509286e-01 4.107010e+00
Energy of MO: 9 unocc 1.615462e-01 4.395930e+00
Energy of MO: 10 unocc 1.659177e-01 4.514887e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903692e-01 5.180251e+00
Energy of MO: 13 unocc 1.963613e-01 5.343305e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185255e+01 5.946430e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
Elapsed time(omp) for the SCF = 0.050112[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.062639[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 5.195785e-02
2-th excited: norm of the residual = 5.332534e-02
3-th excited: norm of the residual = 6.604740e-02
4-th excited: norm of the residual = 6.561983e-02
Davidson iter=1
1-th excited: norm of the residual = 2.083640e-02
2-th excited: norm of the residual = 2.366533e-02
3-th excited: norm of the residual = 2.524456e-02
4-th excited: norm of the residual = 3.013664e-02
Davidson iter=2
1-th excited: norm of the residual = 6.043994e-03
2-th excited: norm of the residual = 6.986389e-03
3-th excited: norm of the residual = 3.301289e-03
4-th excited: norm of the residual = 7.231368e-03
Davidson iter=3
1-th excited: norm of the residual = 2.043201e-03
2-th excited: norm of the residual = 2.396489e-03
3-th excited: norm of the residual = 3.180084e-03
4-th excited: norm of the residual = 6.854059e-03
Davidson iter=4
1-th excited: norm of the residual = 4.064773e-04
2-th excited: norm of the residual = 2.055838e-02
3-th excited: norm of the residual = 4.558608e-03
4-th excited: norm of the residual = 2.957414e-03
Davidson iter=5
1-th excited: norm of the residual = 4.151511e-03
2-th excited: norm of the residual = 1.030603e-02
3-th excited: norm of the residual = 1.005128e-03
4-th excited: norm of the residual = 1.639663e-03
Davidson iter=6
1-th excited: norm of the residual = 4.320722e-03
2-th excited: norm of the residual = 2.161578e-04
3-th excited: norm of the residual = 4.016107e-04
4-th excited: norm of the residual = 6.880831e-04
Davidson iter=7
1-th excited: norm of the residual = 3.100322e-04
2-th excited: norm of the residual = 1.394992e-05
3-th excited: norm of the residual = 3.160534e-05
4-th excited: norm of the residual = 6.687377e-05
Davidson iter=8
1-th excited: norm of the residual = 3.668838e-05
2-th excited: norm of the residual = 1.687980e-06
3-th excited: norm of the residual = 3.908224e-06
4-th excited: norm of the residual = 7.705882e-06
Davidson iter=9
1-th excited: norm of the residual = 1.461213e-06
2-th excited: norm of the residual = 6.620120e-08
3-th excited: norm of the residual = 1.889465e-07
4-th excited: norm of the residual = 7.624247e-07
Davidson iter=10
1-th excited: norm of the residual = 1.434818e-07
2-th excited: norm of the residual = 8.197562e-09
3-th excited: norm of the residual = 5.067223e-08
4-th excited: norm of the residual = 5.625616e-07
Davidson for PM3/PDDG-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02
Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02
Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01
Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02
Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02
Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01
Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01
Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00
Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00
Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01
Elapsed time(omp) for the CIS = 0.236798[s].
********** DONE: PM3/PDDG-CIS **********
Summary for memory usage:
Max Heap: 0.245704[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.26[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.290132[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_mndo.in 0000644 0001750 0001750 00000001007 12423226372 015104 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C -0.29836427 2.57616749 0.00000000
H 0.05829015 1.56735749 0.10000000
H 0.05830857 3.08056568 0.87365150
H 0.05830857 3.08056568 -0.87365150
H -1.36836427 2.57618068 0.00000000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3d.dat 0000644 0001750 0001750 00000013453 12423226372 015250 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:58 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: yes
vdW corr. scaling factor (s6): 1.400000
vdW corr. damping factor (d): 23.000000
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | pm3-d | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3-D-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.362906e-01 0.000000e+00
SCF iter 2 7.443386e-02 3.868921e-01
SCF iter 3 4.055499e-02 2.813467e-01
SCF iter 4 2.197417e-02 1.723719e-01
SCF iter 5 1.186907e-02 9.553762e-02
SCF iter 6 4.658638e-05 5.159047e-02 on
SCF iter 7 1.587683e-05 2.359400e-04 on
SCF iter 8 5.873124e-06 9.554475e-05 on
SCF iter 9 1.911907e-06 3.201001e-05 on
SCF iter 10 3.534415e-07 8.623059e-06 on
PM3-D-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.268122e+00 -3.450763e+01
Energy of MO: 1 occ -8.274263e-01 -2.251560e+01
Energy of MO: 2 occ -5.674492e-01 -1.544120e+01
Energy of MO: 3 occ -5.620921e-01 -1.529543e+01
Energy of MO: 4 occ -4.989198e-01 -1.357641e+01
Energy of MO: 5 occ -4.423141e-01 -1.203607e+01
Energy of MO: 6 occ -4.359763e-01 -1.186361e+01
Energy of MO: 7 unocc 1.469330e-01 3.998283e+00
Energy of MO: 8 unocc 1.474896e-01 4.013429e+00
Energy of MO: 9 unocc 1.517265e-01 4.128721e+00
Energy of MO: 10 unocc 1.551291e-01 4.221311e+00
Energy of MO: 11 unocc 1.741803e-01 4.739725e+00
Energy of MO: 12 unocc 1.789752e-01 4.870201e+00
Energy of MO: 13 unocc 1.847028e-01 5.026060e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.215373e+01 -3.307223e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.183130e+01 5.940646e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -2.779480e-03 -7.563410e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02
Elapsed time(omp) for the SCF = 0.060610[s].
********** DONE: PM3-D-SCF **********
Summary for memory usage:
Max Heap: 0.214472[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.07[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0750489[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_zindos_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000033742 12423226372 021671 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:50:12 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 5
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: yes
All transition dipole moments: yes
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 7 | active_vir | 7 | nstates | 5 | max_iter | 200 |
max_dim | 49 | norm_tol | 0.000001 | exciton_energies | yes | all_transition_dipole_moments | yes | cis_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 2.741780e-01 0.000000e+00
SCF iter 2 4.569075e-02 1.064054e+00
SCF iter 3 7.467930e-03 1.927365e-01
SCF iter 4 1.274162e-03 3.256320e-02
SCF iter 5 2.123605e-04 5.368905e-03
SCF iter 6 5.296219e-06 1.000246e-03 on
SCF iter 7 8.566534e-07 2.705103e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.391346e+00 -3.786076e+01
Energy of MO: 1 occ -9.531654e-01 -2.593716e+01
Energy of MO: 2 occ -6.906617e-01 -1.879401e+01
Energy of MO: 3 occ -6.837851e-01 -1.860689e+01
Energy of MO: 4 occ -5.644350e-01 -1.535918e+01
Energy of MO: 5 occ -4.972510e-01 -1.353100e+01
Energy of MO: 6 occ -4.889483e-01 -1.330507e+01
Energy of MO: 7 unocc 1.401040e-01 3.812454e+00
Energy of MO: 8 unocc 1.649796e-01 4.489360e+00
Energy of MO: 9 unocc 2.515771e-01 6.845815e+00
Energy of MO: 10 unocc 2.568032e-01 6.988027e+00
Energy of MO: 11 unocc 2.621120e-01 7.132488e+00
Energy of MO: 12 unocc 2.639601e-01 7.182778e+00
Energy of MO: 13 unocc 3.422138e-01 9.312185e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -5.340728e+00 -1.453298e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.671333e+01 7.269124e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02
Elapsed time(omp) for the SCF = 0.034940[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.012567[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 4.078480e-02
2-th excited: norm of the residual = 4.094499e-02
3-th excited: norm of the residual = 3.633103e-02
4-th excited: norm of the residual = 3.773146e-02
5-th excited: norm of the residual = 5.389007e-02
Davidson iter=1
1-th excited: norm of the residual = 4.974261e-03
2-th excited: norm of the residual = 5.449247e-03
3-th excited: norm of the residual = 4.307026e-03
4-th excited: norm of the residual = 9.072324e-03
5-th excited: norm of the residual = 1.220490e-02
Davidson iter=2
1-th excited: norm of the residual = 6.530351e-04
2-th excited: norm of the residual = 1.066972e-03
3-th excited: norm of the residual = 7.085352e-04
4-th excited: norm of the residual = 3.166569e-03
5-th excited: norm of the residual = 4.086986e-03
Davidson iter=3
1-th excited: norm of the residual = 6.889333e-05
2-th excited: norm of the residual = 1.282958e-04
3-th excited: norm of the residual = 1.323076e-04
4-th excited: norm of the residual = 6.007925e-04
5-th excited: norm of the residual = 4.426550e-04
Davidson iter=4
1-th excited: norm of the residual = 7.220281e-06
2-th excited: norm of the residual = 1.076332e-05
3-th excited: norm of the residual = 2.080199e-05
4-th excited: norm of the residual = 4.585834e-05
5-th excited: norm of the residual = 1.176121e-04
Davidson iter=5
1-th excited: norm of the residual = 5.019244e-07
2-th excited: norm of the residual = 7.640725e-07
3-th excited: norm of the residual = 2.502506e-06
4-th excited: norm of the residual = 3.117942e-06
5-th excited: norm of the residual = 6.018234e-05
Davidson iter=6
1-th excited: norm of the residual = 1.454063e-07
2-th excited: norm of the residual = 6.511643e-07
3-th excited: norm of the residual = 1.434695e-07
4-th excited: norm of the residual = 2.568619e-07
5-th excited: norm of the residual = 3.879114e-06
Davidson iter=7
1-th excited: norm of the residual = 1.441116e-07
2-th excited: norm of the residual = 6.232055e-07
3-th excited: norm of the residual = 1.278474e-07
4-th excited: norm of the residual = 2.907962e-07
5-th excited: norm of the residual = 1.603250e-06
Davidson iter=8
1-th excited: norm of the residual = 1.399489e-07
2-th excited: norm of the residual = 6.235863e-07
3-th excited: norm of the residual = 1.166190e-07
4-th excited: norm of the residual = 1.681345e-07
5-th excited: norm of the residual = 2.768496e-07
Davidson for ZINDO/S-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7)
Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7)
Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8)
Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8)
Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01
Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01
Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01
Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01
Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01
Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01
Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01
Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01
Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01
Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01
Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00
Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00
Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02
Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02
Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00
Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03
Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02
Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03
Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03
Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04
Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02
Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03
Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03
Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03
Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03
Free exciton (Ef) and exciton binding (Eb) energies:
| i-th | Ef[a.u.] | Ef[eV] | Eb[a.u.] | Eb[eV] |
Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00
Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00
Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00
Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00
Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00
Elapsed time(omp) for the CIS = 0.124099[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.116204[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.17[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.165742[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/FNC3_PNC2-2.in 0000644 0001750 0001750 00000070577 12423226372 015045 0 ustar mbanck mbanck THEORY
//cndo/2
//indo
zindo/s
//none
//principal_axes
//translate
//rotate
THEORY_END
SCF
max_iter 100
rms_density 0.000001
damping_thresh 20
damping_weight 0.95
diis_start_error 0.01
diis_end_error 0.0
diis_num_error_vect 5
SCF_END
CIS
davidson yes
active_occ 10
active_vir 10
max_iter 100
max_dim 100
norm_tol 0.000001
nstates 10
CIS_END
GEOMETRY
C 13.86864 0.68636 -4.07713
N 8.91237 -0.19011 -4.81590
N 6.47179 -0.23594 -4.53012
S 7.54934 0.40535 -5.78907
H 16.62897 1.33196 -4.63805
H 18.04370 -2.52897 -3.35473
H 15.72094 -3.17380 -2.79839
H 13.51751 -3.43696 -2.39780
H 11.08589 -3.37781 -2.10949
H 11.03945 0.63610 -3.71572
H 9.39574 -2.37476 -0.80622
H 6.95983 -2.44968 -0.56006
H 13.62524 0.08988 -6.17150
H 12.58987 1.47690 -5.66502
H 12.85944 2.46956 -3.31489
H 14.64716 2.64119 -3.47928
C 2.03026 -1.16507 -0.02972
N -2.73162 -2.86500 1.48730
N -5.14387 -2.96588 1.95564
S -3.69406 -3.44157 2.86661
C -10.57557 -2.83476 -1.73063
N -15.45870 -1.79595 -2.45247
N -17.89154 -1.97320 -2.78826
S -16.56153 -1.29411 -3.75461
H 4.92452 -2.48028 -4.31069
H 2.50655 -2.83724 -4.18584
H 4.89422 -0.82039 -0.31016
H 0.29423 -2.96528 -3.77543
H -2.03061 -2.87892 -3.03086
H -0.76936 -1.13524 0.73094
H -3.61039 -0.98542 -2.59745
H -6.00076 -1.01796 -2.11039
H -7.71978 -2.66532 -1.97744
H -7.19862 -1.45699 2.15460
H -9.61102 -1.65988 2.51120
H -11.86687 -1.92397 2.48708
H -14.26065 -2.18850 2.06715
H -13.40578 -3.26782 -2.04776
H -15.92173 -3.82951 1.64348
H -18.35396 -3.97762 1.27291
H -19.34576 -3.12418 -0.84084
H 3.33203 -1.65053 1.65528
H 2.36782 -3.03743 1.03777
H 1.70063 0.86903 -0.70052
H 1.20656 0.57514 1.00406
H -10.40170 -4.98585 -1.49999
H -11.27768 -4.47730 -2.98481
H -11.56217 -1.93485 -3.46280
H -9.75980 -1.84093 -3.49820
C 21.67391 -1.37006 -1.54197
C 20.44121 -0.72685 -1.35133
C 19.41362 -1.42413 -0.69488
C 19.59007 -2.67324 -0.25712
C 20.80736 -3.34617 -0.42556
C 21.85800 -2.68333 -1.07683
C 18.17748 -1.00949 -0.43269
C 17.59632 0.22351 -0.75071
C 16.24813 0.43399 -0.43539
C 15.49244 -0.57478 0.21230
C 16.14013 -1.78726 0.54047
C 17.48222 -1.96540 0.18339
C 18.33246 -3.18915 0.38427
C 14.04501 -0.37203 0.51681
C 13.53670 0.91651 0.76307
C 12.17832 1.11411 1.00271
C 11.28941 0.03166 1.01557
C 11.78824 -1.26015 0.79561
C 13.14851 -1.45992 0.54057
H 22.48182 -0.85498 -2.04495
H 20.30232 0.28326 -1.71207
H 22.80764 -3.18186 -1.22030
H 20.93603 -4.35831 -0.06522
H 18.15441 1.00073 -1.25493
H 15.80354 1.37521 -0.72140
H 15.62345 -2.58125 1.06178
H 14.18188 1.78158 0.77418
H 11.81828 2.11677 1.17103
H 18.45534 -5.27079 -0.27036
H 17.64883 -4.17421 -1.44982
H 18.92665 -2.58536 2.38979
H 17.58295 -3.78643 2.34643
H 13.48482 -2.46532 0.32686
H 11.12001 -2.11082 0.79739
N 9.87374 0.25606 1.20096
C 9.21498 1.26297 0.38896
C 9.62438 1.48674 -0.93708
C 8.94298 2.38738 -1.75741
C 7.84821 3.10379 -1.25751
C 7.46296 2.92048 0.07789
C 8.15210 2.02861 0.89858
C 9.13731 -0.52158 2.18296
C 9.78027 -1.01623 3.33375
C 9.05943 -1.69069 4.32271
C 7.03450 -1.41896 3.03045
C 7.76004 -0.77661 2.02562
N 7.10270 3.99666 -2.10771
C 5.66787 3.89121 -2.08941
C 4.88535 4.96848 -1.65232
C 3.50516 4.82152 -1.50654
C 2.88852 3.60096 -1.81345
C 3.66455 2.53554 -2.29631
C 5.04889 2.67556 -2.41694
C 7.76345 5.00890 -2.90615
C 9.03322 5.50029 -2.54402
C 9.67067 6.47128 -3.32008
C 7.78188 6.50280 -4.83184
C 7.14715 5.52407 -4.06231
H 10.46422 0.94800 -1.34037
H 9.25517 2.51231 -2.78659
H 7.84222 1.92668 1.92742
H 6.62675 3.47187 0.48213
H 9.53325 5.14167 -1.65567
H 10.64446 6.83453 -3.01565
H 7.28797 6.88606 -5.71634
H 6.17723 5.16268 -4.37838
H 5.34944 5.90441 -1.38160
H 2.91882 5.65341 -1.14147
H 3.20651 1.58315 -2.53408
H 5.64424 1.83334 -2.74471
H 10.84202 -0.87484 3.47424
H 9.57877 -2.04953 5.20254
H 5.96695 -1.55443 2.90992
H 7.23512 -0.46194 1.13413
H 7.53054 -2.90130 6.09229
H 6.09045 -1.92525 5.62150
H 9.08941 8.95177 -5.31064
H 10.71763 8.29449 -4.90266
C 0.95350 3.55807 -0.23578
C -0.39462 3.27367 0.03598
C -1.20757 2.89605 -0.97333
C -0.76307 2.76896 -2.22957
C 0.57797 2.99837 -2.56357
C -1.88473 2.38377 -3.15067
H 1.61045 3.84867 0.57350
H -0.75794 3.37266 1.04933
H 0.92368 2.87051 -3.58163
H -2.97705 2.88967 1.19648
H -5.38616 2.51722 0.88428
H -4.70705 1.91644 -3.35142
H -7.05522 0.84094 0.25967
H -9.45893 0.65639 -0.08790
H -1.25021 3.56674 -4.87731
H -2.34795 4.44202 -3.74427
H -1.42159 0.25552 -2.98389
H -2.54251 0.66956 -4.33686
H -6.72919 3.32822 -3.24482
H -9.13110 3.19038 -3.57343
N -10.94206 1.83453 -2.04845
C -11.55136 2.11440 -3.33246
C -11.03566 1.53607 -4.50554
C -11.59330 1.83887 -5.75036
C -12.68412 2.71397 -5.84285
C -13.22661 3.26397 -4.67227
C -12.67276 2.95494 -3.42745
N -14.92999 1.18599 1.96405
H -11.18708 3.18325 0.38514
H -13.13805 3.10612 1.88359
H -12.99756 0.03781 -2.06289
H -14.83711 -0.01549 -0.52994
H -12.49848 0.40359 2.87887
H -11.72258 0.38621 5.20038
H -15.53631 1.92222 6.49173
H -16.32469 1.92609 4.17447
H -16.39560 -0.82117 3.04293
H -18.72118 -1.41586 2.48082
H -19.94477 -0.15743 0.73212
H -18.84309 1.72998 -0.43774
H -16.53127 2.36880 0.13847
H -10.19346 0.85777 -4.45560
H -11.17161 1.39493 -6.64376
H -14.07910 3.93007 -4.72010
H -13.12032 3.37234 -2.53933
H -13.63348 2.11579 -7.67052
H -14.10592 3.76104 -7.10323
H -13.85373 1.49801 8.13623
H -12.83257 0.07438 7.71402
C 1.45409 3.41039 -1.54555
H -18.23027 -6.94232 4.70399
H -15.80221 -6.73961 4.27934
S -4.80570 -9.57287 1.15063
H -19.81947 -7.07619 2.79308
N -6.14467 -8.81473 0.26349
N -3.85906 -8.11182 0.79974
H 1.00537 -7.19348 3.75394
N -19.03836 -6.97525 0.21933
H -14.47258 -8.15296 0.30456
H -12.59070 -9.92423 -0.21961
C -11.69872 -7.93423 -0.37205
H 0.46526 -8.01359 2.24039
H -11.24660 -9.62531 0.94535
H 3.12814 -5.82790 3.09915
H 5.86343 -3.57666 1.71292
H 8.24045 -3.69201 1.12125
H -2.19940 -5.74896 -2.49689
H 0.25843 -5.62607 -2.34809
H 2.53600 -5.50543 -1.82158
H 4.82268 -5.54158 -0.86716
N 5.60929 -8.26130 1.63855
H 7.16414 -5.70804 -1.54866
C 8.30259 -5.69549 -4.19354
H 6.51132 -6.89593 -3.83974
H 7.95043 -7.85123 -4.36063
H -14.20530 -5.07509 3.34020
H -11.79941 -4.87144 2.87092
H -9.61092 -4.87104 2.20310
H -7.40827 -5.11388 1.11546
N -16.62733 -6.75483 -0.23910
S -18.07389 -6.85032 -1.27073
H -9.07882 -8.08760 -1.54339
H -6.71016 -5.05542 -2.37639
H -11.46054 -8.03692 -2.54468
H -13.16857 -8.13366 -1.97796
H -4.34740 -4.38461 -1.89375
H -0.81955 -4.68843 3.54504
H -2.40868 -5.91537 1.82452
H 0.19842 -3.66967 2.46865
H 11.02083 -6.12404 0.35831
H 12.08775 -6.12275 -1.86531
H 12.80532 -5.99431 -4.02968
H 13.13244 -5.83868 -6.48122
N 7.95310 -8.37838 0.93172
S 6.70465 -9.60244 1.24399
H 8.86647 -5.54266 -7.01946
H 7.17277 -4.27846 -5.41698
H 6.71590 -4.28626 -3.67232
H -13.80590 4.10674 8.32671
H -12.04550 4.21647 7.94758
H -15.22084 6.03765 6.95164
C -13.37547 5.03794 6.44360
C -14.56027 5.72510 6.15217
C -12.53292 4.64341 5.39466
H -11.61409 4.10787 5.59908
C -14.89879 6.01935 4.82931
H -15.81593 6.55998 4.63355
C -12.86948 4.93842 4.07061
C -14.06001 5.62836 3.76860
H -12.19535 4.62535 3.28626
H -16.16032 3.89785 2.88911
H -12.10213 7.27109 2.64590
C -16.60793 4.72325 2.35678
N -14.44083 5.90599 2.39684
H -18.54104 3.78329 2.23632
C -17.95233 4.65513 1.98156
C -15.83499 5.84790 2.02793
C -12.27495 6.87276 1.65448
C -13.45295 6.16034 1.36822
C -18.53372 5.70825 1.27062
C -16.42597 6.90218 1.31170
C -11.30457 7.06809 0.66608
H -10.39831 7.60397 0.91793
C -17.77107 6.83102 0.93589
H -19.57413 5.65359 0.97759
H -15.84366 7.77612 1.04837
C -13.66145 5.70181 0.05512
H -5.49786 5.35968 1.93895
H -3.19662 5.30676 2.77471
H -14.55519 5.14735 -0.20126
H -18.22196 7.64580 0.38438
H -9.35430 4.69495 -0.27502
H -7.02059 4.49446 0.41939
H -0.96502 5.44046 3.20534
C -11.50250 6.57944 -0.63773
C -12.70380 5.91803 -0.93462
H 1.47081 5.72417 3.38313
N -10.47388 6.72482 -1.64582
H -12.89092 5.54547 -1.93006
H -12.42905 8.26953 -2.69747
H 3.44971 4.79168 2.12849
H -8.48796 8.45063 -2.18646
H -6.15878 8.29667 -1.45466
H 5.87587 4.92895 2.14967
H -4.09041 7.26990 -1.69343
C -1.37477 7.37825 -0.79212
H -1.71143 9.39551 -0.00637
H -9.28689 5.51294 -3.75248
H -13.10248 8.40051 -5.05354
H -0.96493 5.57350 -1.95200
H 1.46568 7.69808 -0.47007
C 5.97032 7.01452 1.55189
H -1.79634 6.87620 -2.87726
H -0.48285 9.30163 -1.32374
H 3.21308 8.92916 0.93737
N 7.42015 7.08541 1.53739
H -9.96759 5.63482 -6.10632
H -12.86452 7.75653 -7.34151
H 5.65400 9.08758 0.99807
H 6.81071 7.63748 -1.05267
H -12.28504 6.06209 -7.53687
H 10.87698 9.97988 0.54305
H 9.61026 11.36599 -2.42629
H 11.16858 11.01159 -1.59247
H 8.02014 9.13004 -2.57001
H 7.59299 -0.00206 9.37099
H 6.09655 0.53783 8.52365
H 6.49464 0.73302 5.81082
H 9.50325 1.33243 8.84132
H 7.80713 2.09200 4.24402
H 10.81379 2.69462 7.26943
H 11.30842 0.78150 5.01750
H 8.40155 5.05782 5.56219
C 8.62165 5.13186 4.50482
N 10.20795 3.24016 4.69847
H 13.61321 0.11990 4.61987
C 7.93643 6.07389 3.73214
C 9.57006 4.27670 3.91479
H 15.80722 0.50922 5.65954
C 8.18927 6.18027 2.35629
C 9.83595 4.40719 2.54154
C 16.32696 0.84855 4.77256
C 9.15992 5.35513 1.77268
H 10.54082 3.75255 2.05554
C 17.65525 0.46183 4.54491
C 15.69201 1.68688 3.83783
H 12.26733 4.83815 3.90024
H 9.36053 5.41730 0.71225
C 18.31585 0.85296 3.45093
H 14.58832 4.16955 3.49918
C 16.42649 2.10445 2.70918
H 9.64405 8.51580 2.07693
C 17.74371 1.65218 2.52177
H 15.98139 2.75480 1.96799
H 17.74108 -2.27727 4.43133
H 17.64606 0.13920 7.35197
C 18.47443 -0.45773 5.41434
H 19.03470 1.14632 6.79608
H 20.25105 0.88414 1.44987
H 21.77904 -1.03531 1.39536
H 18.44520 -2.55347 6.07267
H 20.60030 -2.47132 5.15524
H 22.11312 -2.59996 3.29368
H 7.19479 6.70924 4.19955
C 10.27967 10.55270 -2.07524
C 18.62704 0.11249 6.83120
C 0.27852 -7.14977 2.91504
C -10.42486 -4.24226 -2.31334
C -11.99875 7.07712 -7.19099
C -13.26196 3.04358 -7.18688
C -1.45673 8.90144 -0.96926
C -1.64465 1.00233 -3.77393
C 0.17584 -4.60970 3.05877
C 0.42329 -5.82413 2.15216
C 7.56684 -4.36267 -4.38199
C 7.39940 -6.89684 -4.50753
C -1.02368 6.66880 -2.10686
C -13.08435 1.11804 7.43112
C -13.01963 4.74390 7.87038
C 7.10011 0.08521 8.37940
C 9.71422 8.03391 -5.30113
C 9.04724 6.98066 -4.46745
C -2.13765 3.45939 -4.21793
C -11.59850 -9.44086 -0.09308
C 6.88814 -2.59616 5.23909
C 7.67903 -1.88651 4.18117
C 17.83733 -1.86072 5.45404
C 18.54218 -3.48759 1.87276
C 17.76926 -4.40286 -0.36984
C 13.59306 1.01288 -5.55244
C 13.83081 1.94352 -3.19564
C 1.97265 0.34199 0.23407
C -12.18635 -7.64601 -1.80038
C -10.65403 -1.78097 -2.84173
C 2.34251 -1.95043 1.24850
C -17.86121 -6.91026 3.68713
C -18.75539 -6.98954 2.61312
C -18.25356 -6.94126 1.30987
C -16.48587 -6.78936 3.44112
C -16.00462 -6.75391 2.11603
C -16.94738 -6.82964 1.06653
C -14.54974 -6.62507 1.85367
C -13.92125 -7.41562 0.87347
C -12.55251 -7.23728 0.64730
C -11.83161 -6.35396 1.34651
C -12.38519 -5.58798 2.31095
C -13.75960 -5.70853 2.58357
C -10.56531 -6.35803 0.92973
C -10.40552 -7.23270 -0.06827
C -9.17797 -7.38551 -0.72505
C -8.08504 -6.60612 -0.31197
C -8.24270 -5.71170 0.77006
C -9.49319 -5.57560 1.39124
C -6.20533 -5.39588 -1.44835
C -6.76730 -6.76471 -1.01548
C -5.81332 -7.59098 -0.18890
C -4.57017 -7.21426 0.09007
C -4.01892 -5.87870 -0.34435
C -4.68956 -5.40968 -1.64013
C -2.50673 -5.82588 -0.33975
C -1.73113 -5.75373 -1.52173
C -0.32914 -5.68519 -1.44171
C 0.27569 -5.70177 -0.17560
C -0.45442 -5.78875 0.93706
C -1.84803 -5.84612 0.90137
C 1.74488 -5.73628 1.44654
C 1.57295 -5.66445 0.12388
C 2.66968 -5.57729 -0.75041
C 3.96647 -5.59472 -0.20803
C 4.14355 -5.69538 1.18986
C 3.01743 -5.75218 2.02450
C 7.67296 -4.61262 1.21118
C 6.32454 -4.54532 1.56675
C 5.50210 -5.77949 1.82238
C 6.21209 -7.06618 1.49613
C 7.48547 -7.12971 1.11637
C 8.37098 -5.92247 0.94042
C -8.69600 2.64730 -2.74805
C -9.50214 1.89490 -1.87228
C -8.88040 1.24352 -0.78778
C -7.50154 1.34455 -0.58753
C -6.70380 2.07624 -1.47892
C -7.31532 2.72660 -2.56118
C -3.94373 -1.38127 -1.64719
C -3.01950 -1.88471 -0.71372
C -3.51472 -2.36699 0.51309
C -4.82635 -2.41391 0.76999
C -5.78359 -1.95816 -0.16423
C -5.31279 -1.41157 -1.37269
C -7.81809 -1.78868 1.33223
C -7.24871 -2.07565 0.06854
C -8.10547 -2.44009 -0.99185
C -9.47816 -2.51212 -0.75204
C -9.99909 -2.24162 0.50521
C -9.20543 -1.88671 1.53443
C -12.19610 -2.19983 1.49485
C -11.32316 -2.37497 0.48580
C -11.74657 -2.73761 -0.78612
C -13.10094 -2.95173 -1.05943
C -14.04097 -2.74712 -0.02562
C -13.56849 -2.37234 1.25554
C -15.50371 -2.88480 -0.27037
C -16.33580 -3.45372 0.71777
C -17.71877 -3.54537 0.51112
C -18.27729 -3.06554 -0.67702
C -17.43788 -2.49369 -1.63531
C -16.11957 -2.40639 -1.45099
C -16.29139 0.82763 1.64108
C -16.99637 1.53628 0.65137
C -18.30767 1.17987 0.32509
C -18.92946 0.11807 0.98596
C -18.23990 -0.59040 1.97266
C -16.92414 -0.24573 2.29374
C 9.72948 -5.64638 -6.37486
C 11.02208 -5.68478 -6.91722
C 12.13303 -5.81261 -6.06685
C 11.94531 -5.90355 -4.67920
C 10.63444 -5.86232 -4.17214
C 9.58015 -5.73789 -4.98474
C 8.90757 -5.80661 -2.82269
C 10.23950 -5.91376 -2.90030
C 11.01151 -6.03771 -1.79755
C 10.40642 -6.03408 -0.52889
C 9.00895 -5.91236 -0.41797
C 8.24104 -5.79977 -1.59179
C -13.10992 2.46869 1.01505
C -14.00153 1.47203 0.89355
C -14.00634 0.64416 -0.33493
C -12.98661 0.68294 -1.19392
C -11.77203 1.51740 -0.87551
C -12.11296 2.77231 -0.06733
C -13.57210 1.15026 6.01360
C -14.86877 1.58836 5.70715
C -15.31725 1.59176 4.38327
C -14.47266 1.17008 3.33979
C -13.17131 0.73773 3.65663
C -12.72684 0.72711 4.98021
C 16.44778 0.34351 -4.23700
C 15.15139 -0.07977 -3.91320
C 14.91388 -1.30123 -3.41547
C 15.91285 -2.18866 -3.20056
C 17.23502 -1.82871 -3.51774
C 17.50597 -0.55202 -4.03592
C -4.70847 5.75561 1.31379
C -3.39503 5.73588 1.80214
C -2.37375 6.29328 1.01875
C -2.63164 6.82606 -0.17707
C -3.92654 6.84657 -0.71134
C -4.99386 6.31369 0.04546
C -8.16592 7.58490 -1.62149
C -6.83385 7.48703 -1.21028
C -6.39567 6.38316 -0.45284
C -7.32286 5.37191 -0.13620
C -8.65689 5.48017 -0.53485
C -9.08971 6.59328 -1.26889
C -10.81959 6.86461 -3.04251
C -10.12052 6.14374 -4.02603
C -10.50709 6.21375 -5.36668
C -11.58732 7.02015 -5.74988
C -12.26974 7.76598 -4.77686
C -11.88673 7.69115 -3.43470
C 0.07723 -2.58024 -2.78842
C 1.04915 -2.13807 -1.96991
C 0.76664 -1.64668 -0.70082
C -0.55462 -1.56472 -0.23900
C -1.59033 -2.00014 -1.09295
C -1.25600 -2.52227 -2.36316
C 2.35282 -2.05075 -2.21710
C 3.01414 -2.39873 -3.33747
C 4.39740 -2.18306 -3.41266
C 5.09686 -1.60488 -2.33027
C 4.38990 -1.26327 -1.16002
C 3.00872 -1.49023 -1.12893
C 7.39080 -1.96337 -1.42407
C 6.56171 -1.42050 -2.41578
C 7.16712 -0.80614 -3.52844
C 8.49372 -0.76945 -3.67527
C 9.36160 -1.34503 -2.72050
C 8.78123 -1.93108 -1.57603
C 10.83896 -1.38006 -2.90909
C 11.58143 -2.51932 -2.53093
C 12.97600 -2.54916 -2.69528
C 13.60610 -1.46707 -3.20130
C 12.93327 -0.36889 -3.56304
C 11.54238 -0.28095 -3.44099
C -4.35067 2.12609 -2.35090
C -5.24371 2.20041 -1.26247
C -4.72743 2.44994 0.02788
C -3.35549 2.67331 0.20709
C -2.51280 2.63754 -0.91466
C -2.98708 2.35068 -2.12861
C -0.42453 7.00348 0.31010
C -1.07539 6.38900 1.30411
C -0.43540 5.94041 2.40574
C 0.95689 6.09954 2.50706
C 1.67308 6.73898 1.47206
C 0.95925 7.21509 0.35601
C 3.14718 6.84921 1.52933
C 3.79125 8.05225 1.20124
C 5.18694 8.13935 1.22978
C 5.31395 5.81460 1.88927
C 3.92149 5.73545 1.88456
C 9.53565 9.66185 -1.12557
C 9.98511 9.47706 0.19037
C 8.37853 9.00016 -1.55619
C 7.68503 8.15407 -0.68775
C 8.12393 7.97144 0.63548
C 9.28435 8.63999 1.06333
C 9.40835 2.49129 5.64016
C 8.17938 1.93726 5.24614
C 7.43444 1.16134 6.13708
C 7.90407 0.93136 7.43756
C 9.12459 1.49606 7.84012
C 9.87051 2.27159 6.94763
C 11.58994 2.85848 4.46843
C 12.54495 3.80206 4.04368
C 13.87289 3.42089 3.81558
C 14.28022 2.09410 4.03216
C 13.33197 1.15369 4.46113
C 12.00756 1.53140 4.67811
C 20.44296 0.32930 2.35810
C 19.54090 0.33424 3.42184
C 19.83953 -0.39597 4.68781
C 20.62230 -1.66051 4.43518
C 21.48705 -1.72031 3.40586
C 21.63698 -0.59165 2.40083
H 18.28137 1.97115 1.63925
H -2.23713 9.16160 -1.71590
H -0.04154 7.02107 -2.48781
H -11.15121 7.44479 -7.80684
H -12.94785 5.69423 8.44002
H -12.17461 1.74647 7.52687
H 19.27526 -4.31146 2.00537
H 19.32251 -0.51932 7.42436
H 6.98102 -0.93391 7.95571
H -0.74623 -7.24542 3.33331
H 1.57069 -1.75058 2.02099
H -10.88283 -9.91602 -0.79751
H 7.04837 -6.85105 -5.56051
H -3.01030 3.18126 -4.84642
H 10.62136 9.96124 -2.94996
H 16.77815 -4.68872 0.04250
H 0.95135 -4.55309 3.85191
H 8.25834 -3.51528 -4.20284
H 14.35443 1.72372 -5.93849
H -9.48211 -4.32660 -2.89476
H -12.30871 -6.55399 -1.96164
H -10.69111 -0.76586 -2.40445
H 9.83572 7.66528 -6.34139
H 13.94519 1.67492 -2.12528
H 16.82179 -1.81254 5.90182
H 6.42027 -3.50557 4.80614
H 2.95720 0.71853 0.58513
H -0.78182 1.03790 -4.47265
H -12.47749 3.49721 -7.82838
H 11.16341 -5.61319 -7.98773
H 18.52128 -0.26220 -4.27277
GEOMETRY_END
molds-0.3.1/test/ch4_pm3.dat 0000644 0001750 0001750 00000011440 12423226372 015012 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.638268e-01 4.868251e+00 0.000000e+00 -2.983643e-01 2.576167e+00 0.000000e+00
Atom coordinates: 1 H 1.101524e-01 2.961876e+00 1.889726e-01 5.829015e-02 1.567357e+00 1.000000e-01
Atom coordinates: 2 H 1.101872e-01 5.821426e+00 1.650962e+00 5.830857e-02 3.080566e+00 8.736515e-01
Atom coordinates: 3 H 1.101872e-01 5.821426e+00 -1.650962e+00 5.830857e-02 3.080566e+00 -8.736515e-01
Atom coordinates: 4 H -2.585834e+00 4.868276e+00 0.000000e+00 -1.368364e+00 2.576181e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -5.638268e-01 4.868251e+00 1.187306e-02 -2.983643e-01 2.576167e+00 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -5.638268e-01 4.868251e+00 1.186984e-02 -2.983643e-01 2.576167e+00 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | -0.29836427 | 2.57616749 | 0.00000000 | h | 0.05829015 | 1.56735749 | 0.10000000 | h | 0.05830857 |
3.08056568 | 0.87365150 | h | 0.05830857 | 3.08056568 | -0.87365150 | h | -1.36836427 | 2.57618068 | 0.00000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 1.757835e-01 0.000000e+00
SCF iter 2 1.012048e-01 4.015232e-01
SCF iter 3 5.974196e-02 2.545605e-01
SCF iter 4 3.543926e-02 1.775381e-01
SCF iter 5 2.103250e-02 1.112677e-01
SCF iter 6 4.288960e-05 6.732340e-02 on
SCF iter 7 1.431164e-05 1.425698e-04 on
SCF iter 8 1.199975e-05 3.566057e-05 on
SCF iter 9 4.763715e-06 3.286192e-05 on
SCF iter 10 2.003047e-07 1.334286e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.108464e+00 -3.016308e+01
Energy of MO: 1 occ -5.120541e-01 -1.393381e+01
Energy of MO: 2 occ -5.040072e-01 -1.371484e+01
Energy of MO: 3 occ -4.950494e-01 -1.347109e+01
Energy of MO: 4 unocc 1.586576e-01 4.317328e+00
Energy of MO: 5 unocc 1.671379e-01 4.548090e+00
Energy of MO: 6 unocc 1.714483e-01 4.665382e+00
Energy of MO: 7 unocc 1.754100e-01 4.773188e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.632910e+00 -1.804921e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.590547e+00 2.065510e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02
Elapsed time(omp) for the SCF = 0.022613[s].
********** DONE: PM3-SCF **********
Summary for memory usage:
Max Heap: 0.085176[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.02[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.024945[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1_davidsonCIS_singlet_force.in 0000644 0001750 0001750 00000001461 12423226372 022046 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/h2s_zindos_directCIS_singlet.in 0000644 0001750 0001750 00000000612 12423226372 021112 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 4
active_vir 2
nstates 8
CIS_END
GEOMETRY
S -0.559299 0.471698 0.300000
H 0.750701 0.471698 0.000000
H -0.996586 1.706558 -0.200000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg.in 0000644 0001750 0001750 00000001174 12423226372 015576 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/ch4_am1.dat 0000644 0001750 0001750 00000011364 12423226372 014776 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:0 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.638268e-01 4.868251e+00 0.000000e+00 -2.983643e-01 2.576167e+00 0.000000e+00
Atom coordinates: 1 H 1.101524e-01 2.961876e+00 1.889726e-01 5.829015e-02 1.567357e+00 1.000000e-01
Atom coordinates: 2 H 1.101872e-01 5.821426e+00 1.650962e+00 5.830857e-02 3.080566e+00 8.736515e-01
Atom coordinates: 3 H 1.101872e-01 5.821426e+00 -1.650962e+00 5.830857e-02 3.080566e+00 -8.736515e-01
Atom coordinates: 4 H -2.585834e+00 4.868276e+00 0.000000e+00 -1.368364e+00 2.576181e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -5.638268e-01 4.868251e+00 1.187306e-02 -2.983643e-01 2.576167e+00 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -5.638268e-01 4.868251e+00 1.186984e-02 -2.983643e-01 2.576167e+00 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | -0.29836427 | 2.57616749 | 0.00000000 | h | 0.05829015 | 1.56735749 | 0.10000000 | h | 0.05830857 |
3.08056568 | 0.87365150 | h | 0.05830857 | 3.08056568 | -0.87365150 | h | -1.36836427 | 2.57618068 | 0.00000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 2.123831e-01 0.000000e+00
SCF iter 2 1.076204e-01 4.424231e-01
SCF iter 3 5.342867e-02 2.916639e-01
SCF iter 4 2.652792e-02 1.660219e-01
SCF iter 5 1.317585e-02 8.544024e-02
SCF iter 6 6.147759e-05 4.286588e-02 on
SCF iter 7 1.804419e-05 1.947446e-04 on
SCF iter 8 2.118180e-06 5.644159e-05 on
SCF iter 9 4.426675e-07 5.182475e-06 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.091021e+00 -2.968843e+01
Energy of MO: 1 occ -5.045929e-01 -1.373078e+01
Energy of MO: 2 occ -4.968725e-01 -1.352070e+01
Energy of MO: 3 occ -4.882242e-01 -1.328536e+01
Energy of MO: 4 unocc 1.720066e-01 4.680574e+00
Energy of MO: 5 unocc 1.771610e-01 4.820834e+00
Energy of MO: 6 unocc 1.811845e-01 4.930320e+00
Energy of MO: 7 unocc 2.032599e-01 5.531027e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.727781e+00 -1.830737e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.568634e+00 2.059547e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02
Elapsed time(omp) for the SCF = 0.011808[s].
********** DONE: AM1-SCF **********
Summary for memory usage:
Max Heap: 0.085176[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.01[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0133369[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_opt_steepest.dat 0000644 0001750 0001750 00000271255 12423226372 020547 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:40 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.889726e-01 1.889726e-01 0.000000e+00 -1.000000e-01 1.000000e-01 0.000000e+00
Atom coordinates: 1 C 3.200818e+00 0.000000e+00 -1.889726e-01 1.693800e+00 0.000000e+00 -1.000000e-01
Atom coordinates: 2 H -7.199857e-01 2.156367e+00 0.000000e+00 -3.810000e-01 1.141100e+00 0.000000e+00
Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01
Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01
Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01
Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Optimization conditions:
Method: Steepest descent
Total steps: 50
Electronic eigenstate: 0
Max gradient: 0.000450
Rms gradient: 0.000300
Fictious time width: 50.000000[fs]
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | optimization |
method | steepest_descent | total_steps | 50 | electronic_state | 0 | max_gradient | 0.00045 | rms_gradient | 0.00030 |
dt | 50 | optimization_end | geometry | c | -0.1000 | 0.1000 | 0.0000 | c | 1.6938 |
0.0000 | -0.1000 | h | -0.381 | 1.1411 | 0.0000 | h | -0.2681 | -0.5205 | -0.9016 |
h | -0.3681 | -0.4725 | 0.8016 | h | 1.9519 | 0.5200 | -0.9007 | h | 1.8519 |
0.5300 | 0.8007 | h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
********** DONE: Parse input ***********
********** START: Geometry optimization **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.268788e-01 0.000000e+00
SCF iter 2 6.813041e-02 3.625677e-01
SCF iter 3 3.735853e-02 2.567713e-01
SCF iter 4 2.054963e-02 1.606437e-01
SCF iter 5 1.131954e-02 9.305247e-02
SCF iter 6 9.751853e-05 5.212422e-02 on
SCF iter 7 1.927478e-05 4.457894e-04 on
SCF iter 8 7.018041e-06 1.028232e-04 on
SCF iter 9 3.005619e-06 3.499462e-05 on
SCF iter 10 9.523678e-07 1.153050e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.259927e+00 -3.428464e+01
Energy of MO: 1 occ -8.922997e-01 -2.428091e+01
Energy of MO: 2 occ -5.710686e-01 -1.553969e+01
Energy of MO: 3 occ -5.495756e-01 -1.495483e+01
Energy of MO: 4 occ -4.834403e-01 -1.315518e+01
Energy of MO: 5 occ -4.681431e-01 -1.273892e+01
Energy of MO: 6 occ -4.113055e-01 -1.119228e+01
Energy of MO: 7 unocc 9.040467e-02 2.460056e+00
Energy of MO: 8 unocc 1.450769e-01 3.947774e+00
Energy of MO: 9 unocc 1.572433e-01 4.278841e+00
Energy of MO: 10 unocc 1.819101e-01 4.950066e+00
Energy of MO: 11 unocc 1.930776e-01 5.253950e+00
Energy of MO: 12 unocc 1.943505e-01 5.288589e+00
Energy of MO: 13 unocc 2.057982e-01 5.600099e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.224512e+01 -3.332094e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.142362e+01 5.829710e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01
Elapsed time(omp) for the SCF = 0.029189[s].
********** DONE: PM3/PDDG-SCF **********
========== START: Steepest Descent step 1
Number of Line search steps: 4
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02
Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02
Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03
Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01
Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01
Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00
Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01
Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.219627e+00 -3.318800e+01
Energy of MO: 1 occ -8.641984e-01 -2.351622e+01
Energy of MO: 2 occ -5.571492e-01 -1.516092e+01
Energy of MO: 3 occ -5.350113e-01 -1.455851e+01
Energy of MO: 4 occ -4.662780e-01 -1.268817e+01
Energy of MO: 5 occ -4.550403e-01 -1.238238e+01
Energy of MO: 6 occ -4.227500e-01 -1.150370e+01
Energy of MO: 7 unocc 1.043408e-01 2.839281e+00
Energy of MO: 8 unocc 1.366743e-01 3.719126e+00
Energy of MO: 9 unocc 1.517793e-01 4.130157e+00
Energy of MO: 10 unocc 1.708684e-01 4.649604e+00
Energy of MO: 11 unocc 1.813610e-01 4.935123e+00
Energy of MO: 12 unocc 1.836028e-01 4.996128e+00
Energy of MO: 13 unocc 1.952250e-01 5.312384e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.226407e+01 -3.337249e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.088410e+01 5.682897e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01
====== Optimization Logs ======
Energy difference: -1.894450e-02 [a.u.]
Max gradient: 8.010146e-02 [a.u.]
Rms gradient: 2.656751e-02 [a.u.]
========== START: Steepest Descent step 2
Number of Line search steps: 6
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03
Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02
Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03
Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01
Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01
Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01
Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01
Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.250372e+00 -3.402461e+01
Energy of MO: 1 occ -8.889077e-01 -2.418860e+01
Energy of MO: 2 occ -5.561283e-01 -1.513314e+01
Energy of MO: 3 occ -5.478601e-01 -1.490815e+01
Energy of MO: 4 occ -4.675701e-01 -1.272333e+01
Energy of MO: 5 occ -4.626647e-01 -1.258985e+01
Energy of MO: 6 occ -4.404638e-01 -1.198573e+01
Energy of MO: 7 unocc 1.113903e-01 3.031109e+00
Energy of MO: 8 unocc 1.510486e-01 4.110276e+00
Energy of MO: 9 unocc 1.615908e-01 4.397143e+00
Energy of MO: 10 unocc 1.781252e-01 4.847073e+00
Energy of MO: 11 unocc 1.836470e-01 4.997329e+00
Energy of MO: 12 unocc 1.915627e-01 5.212729e+00
Energy of MO: 13 unocc 1.989566e-01 5.413928e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.227788e+01 -3.341007e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.131180e+01 5.799282e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02
====== Optimization Logs ======
Energy difference: -1.381018e-02 [a.u.]
Max gradient: 9.482919e-02 [a.u.]
Rms gradient: 2.952153e-02 [a.u.]
========== START: Steepest Descent step 3
Number of Line search steps: 4
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02
Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02
Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03
Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01
Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01
Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01
Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01
Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.238200e+00 -3.369341e+01
Energy of MO: 1 occ -8.767396e-01 -2.385749e+01
Energy of MO: 2 occ -5.522342e-01 -1.502718e+01
Energy of MO: 3 occ -5.413418e-01 -1.473078e+01
Energy of MO: 4 occ -4.621801e-01 -1.257666e+01
Energy of MO: 5 occ -4.570485e-01 -1.243702e+01
Energy of MO: 6 occ -4.452256e-01 -1.211530e+01
Energy of MO: 7 unocc 1.170741e-01 3.185774e+00
Energy of MO: 8 unocc 1.487476e-01 4.047659e+00
Energy of MO: 9 unocc 1.625466e-01 4.423155e+00
Energy of MO: 10 unocc 1.707946e-01 4.647594e+00
Energy of MO: 11 unocc 1.774433e-01 4.828517e+00
Energy of MO: 12 unocc 1.877482e-01 5.108929e+00
Energy of MO: 13 unocc 1.942047e-01 5.284622e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.228536e+01 -3.343042e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.113921e+01 5.752317e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02
====== Optimization Logs ======
Energy difference: -7.480276e-03 [a.u.]
Max gradient: 6.881048e-02 [a.u.]
Rms gradient: 2.078265e-02 [a.u.]
========== START: Steepest Descent step 4
Number of Line search steps: 7
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02
Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02
Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03
Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01
Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01
Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01
Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01
Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.259164e+00 -3.426388e+01
Energy of MO: 1 occ -8.874895e-01 -2.415001e+01
Energy of MO: 2 occ -5.516037e-01 -1.501002e+01
Energy of MO: 3 occ -5.488317e-01 -1.493459e+01
Energy of MO: 4 occ -4.753931e-01 -1.293621e+01
Energy of MO: 5 occ -4.543868e-01 -1.236459e+01
Energy of MO: 6 occ -4.484029e-01 -1.220176e+01
Energy of MO: 7 unocc 1.229280e-01 3.345069e+00
Energy of MO: 8 unocc 1.554357e-01 4.229655e+00
Energy of MO: 9 unocc 1.682249e-01 4.577670e+00
Energy of MO: 10 unocc 1.718279e-01 4.675712e+00
Energy of MO: 11 unocc 1.788872e-01 4.867807e+00
Energy of MO: 12 unocc 1.910742e-01 5.199435e+00
Energy of MO: 13 unocc 1.968755e-01 5.357299e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229133e+01 -3.344669e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.142263e+01 5.829442e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02
====== Optimization Logs ======
Energy difference: -5.979000e-03 [a.u.]
Max gradient: 7.027735e-02 [a.u.]
Rms gradient: 2.261648e-02 [a.u.]
========== START: Steepest Descent step 5
Number of Line search steps: 4
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02
Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02
Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03
Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01
Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01
Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01
Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01
Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.252544e+00 -3.408372e+01
Energy of MO: 1 occ -8.777182e-01 -2.388412e+01
Energy of MO: 2 occ -5.504053e-01 -1.497741e+01
Energy of MO: 3 occ -5.446352e-01 -1.482040e+01
Energy of MO: 4 occ -4.798409e-01 -1.305724e+01
Energy of MO: 5 occ -4.487775e-01 -1.221195e+01
Energy of MO: 6 occ -4.443223e-01 -1.209072e+01
Energy of MO: 7 unocc 1.253271e-01 3.410350e+00
Energy of MO: 8 unocc 1.534930e-01 4.176789e+00
Energy of MO: 9 unocc 1.668008e-01 4.538916e+00
Energy of MO: 10 unocc 1.710886e-01 4.655594e+00
Energy of MO: 11 unocc 1.727407e-01 4.700551e+00
Energy of MO: 12 unocc 1.891916e-01 5.148206e+00
Energy of MO: 13 unocc 1.932064e-01 5.257455e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229529e+01 -3.345744e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.132225e+01 5.802126e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02
====== Optimization Logs ======
Energy difference: -3.950126e-03 [a.u.]
Max gradient: 4.878793e-02 [a.u.]
Rms gradient: 1.503505e-02 [a.u.]
========== START: Steepest Descent step 6
Number of Line search steps: 6
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02
Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02
Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03
Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01
Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01
Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01
Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01
Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267188e+00 -3.448221e+01
Energy of MO: 1 occ -8.827680e-01 -2.402153e+01
Energy of MO: 2 occ -5.514717e-01 -1.500643e+01
Energy of MO: 3 occ -5.501391e-01 -1.497017e+01
Energy of MO: 4 occ -4.886534e-01 -1.329704e+01
Energy of MO: 5 occ -4.472434e-01 -1.217021e+01
Energy of MO: 6 occ -4.442395e-01 -1.208847e+01
Energy of MO: 7 unocc 1.285892e-01 3.499117e+00
Energy of MO: 8 unocc 1.569805e-01 4.271691e+00
Energy of MO: 9 unocc 1.680889e-01 4.573970e+00
Energy of MO: 10 unocc 1.698895e-01 4.622965e+00
Energy of MO: 11 unocc 1.779399e-01 4.842031e+00
Energy of MO: 12 unocc 1.915010e-01 5.211050e+00
Energy of MO: 13 unocc 1.949273e-01 5.304285e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229796e+01 -3.346473e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.151814e+01 5.855431e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02
====== Optimization Logs ======
Energy difference: -2.678395e-03 [a.u.]
Max gradient: 4.763976e-02 [a.u.]
Rms gradient: 1.488627e-02 [a.u.]
========== START: Steepest Descent step 7
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02
Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02
Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03
Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01
Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01
Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01
Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01
Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.264359e+00 -3.440523e+01
Energy of MO: 1 occ -8.750977e-01 -2.381281e+01
Energy of MO: 2 occ -5.515040e-01 -1.500731e+01
Energy of MO: 3 occ -5.476354e-01 -1.490204e+01
Energy of MO: 4 occ -4.931234e-01 -1.341868e+01
Energy of MO: 5 occ -4.429096e-01 -1.205228e+01
Energy of MO: 6 occ -4.401054e-01 -1.197597e+01
Energy of MO: 7 unocc 1.300017e-01 3.537555e+00
Energy of MO: 8 unocc 1.553233e-01 4.226597e+00
Energy of MO: 9 unocc 1.640492e-01 4.464041e+00
Energy of MO: 10 unocc 1.679956e-01 4.571428e+00
Energy of MO: 11 unocc 1.781727e-01 4.848366e+00
Energy of MO: 12 unocc 1.898298e-01 5.165572e+00
Energy of MO: 13 unocc 1.931191e-01 5.255079e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229957e+01 -3.346911e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.146853e+01 5.841931e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02
====== Optimization Logs ======
Energy difference: -1.611112e-03 [a.u.]
Max gradient: 2.972174e-02 [a.u.]
Rms gradient: 1.003861e-02 [a.u.]
========== START: Steepest Descent step 8
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02
Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02
Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03
Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01
Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01
Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01
Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01
Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.274642e+00 -3.468506e+01
Energy of MO: 1 occ -8.786964e-01 -2.391074e+01
Energy of MO: 2 occ -5.528272e-01 -1.504331e+01
Energy of MO: 3 occ -5.519369e-01 -1.501909e+01
Energy of MO: 4 occ -4.973531e-01 -1.353377e+01
Energy of MO: 5 occ -4.426160e-01 -1.204429e+01
Energy of MO: 6 occ -4.408210e-01 -1.199545e+01
Energy of MO: 7 unocc 1.318637e-01 3.588222e+00
Energy of MO: 8 unocc 1.576126e-01 4.288892e+00
Energy of MO: 9 unocc 1.660092e-01 4.517375e+00
Energy of MO: 10 unocc 1.677053e-01 4.563530e+00
Energy of MO: 11 unocc 1.807088e-01 4.917377e+00
Energy of MO: 12 unocc 1.920130e-01 5.224982e+00
Energy of MO: 13 unocc 1.941569e-01 5.283320e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230081e+01 -3.347247e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.160711e+01 5.879641e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02
====== Optimization Logs ======
Energy difference: -1.233951e-03 [a.u.]
Max gradient: 3.014178e-02 [a.u.]
Rms gradient: 9.405761e-03 [a.u.]
========== START: Steepest Descent step 9
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02
Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02
Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03
Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01
Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01
Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01
Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01
Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.273586e+00 -3.465633e+01
Energy of MO: 1 occ -8.736661e-01 -2.377385e+01
Energy of MO: 2 occ -5.530798e-01 -1.505019e+01
Energy of MO: 3 occ -5.509694e-01 -1.499276e+01
Energy of MO: 4 occ -4.999600e-01 -1.360471e+01
Energy of MO: 5 occ -4.398556e-01 -1.196918e+01
Energy of MO: 6 occ -4.383486e-01 -1.192817e+01
Energy of MO: 7 unocc 1.326417e-01 3.609394e+00
Energy of MO: 8 unocc 1.565178e-01 4.259099e+00
Energy of MO: 9 unocc 1.637584e-01 4.456128e+00
Energy of MO: 10 unocc 1.660116e-01 4.517442e+00
Energy of MO: 11 unocc 1.812988e-01 4.933431e+00
Energy of MO: 12 unocc 1.911918e-01 5.202637e+00
Energy of MO: 13 unocc 1.930834e-01 5.254110e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230149e+01 -3.347434e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.158473e+01 5.873550e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02
====== Optimization Logs ======
Energy difference: -6.856975e-04 [a.u.]
Max gradient: 1.828737e-02 [a.u.]
Rms gradient: 6.141927e-03 [a.u.]
========== START: Steepest Descent step 10
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02
Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02
Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03
Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01
Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01
Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01
Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01
Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.280149e+00 -3.483491e+01
Energy of MO: 1 occ -8.755141e-01 -2.382414e+01
Energy of MO: 2 occ -5.542914e-01 -1.508316e+01
Energy of MO: 3 occ -5.536521e-01 -1.506576e+01
Energy of MO: 4 occ -5.022682e-01 -1.366752e+01
Energy of MO: 5 occ -4.398244e-01 -1.196833e+01
Energy of MO: 6 occ -4.387076e-01 -1.193794e+01
Energy of MO: 7 unocc 1.338093e-01 3.641166e+00
Energy of MO: 8 unocc 1.577834e-01 4.293540e+00
Energy of MO: 9 unocc 1.648895e-01 4.486907e+00
Energy of MO: 10 unocc 1.660778e-01 4.519242e+00
Energy of MO: 11 unocc 1.826307e-01 4.969674e+00
Energy of MO: 12 unocc 1.924965e-01 5.238138e+00
Energy of MO: 13 unocc 1.938333e-01 5.274516e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230196e+01 -3.347561e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.167263e+01 5.897471e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02
====== Optimization Logs ======
Energy difference: -4.677000e-04 [a.u.]
Max gradient: 1.798204e-02 [a.u.]
Rms gradient: 5.663110e-03 [a.u.]
========== START: Steepest Descent step 11
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02
Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02
Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03
Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01
Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01
Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01
Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01
Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.279628e+00 -3.482073e+01
Energy of MO: 1 occ -8.721999e-01 -2.373396e+01
Energy of MO: 2 occ -5.545010e-01 -1.508886e+01
Energy of MO: 3 occ -5.533206e-01 -1.505674e+01
Energy of MO: 4 occ -5.036192e-01 -1.370428e+01
Energy of MO: 5 occ -4.381198e-01 -1.192194e+01
Energy of MO: 6 occ -4.372888e-01 -1.189933e+01
Energy of MO: 7 unocc 1.342503e-01 3.653166e+00
Energy of MO: 8 unocc 1.570232e-01 4.272854e+00
Energy of MO: 9 unocc 1.636302e-01 4.452639e+00
Energy of MO: 10 unocc 1.649464e-01 4.488455e+00
Energy of MO: 11 unocc 1.829562e-01 4.978531e+00
Energy of MO: 12 unocc 1.920658e-01 5.226418e+00
Energy of MO: 13 unocc 1.931683e-01 5.256418e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230223e+01 -3.347633e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.166017e+01 5.894080e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02
====== Optimization Logs ======
Energy difference: -2.665295e-04 [a.u.]
Max gradient: 1.054291e-02 [a.u.]
Rms gradient: 3.594459e-03 [a.u.]
========== START: Steepest Descent step 12
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02
Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02
Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03
Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01
Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01
Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01
Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01
Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.283750e+00 -3.493290e+01
Energy of MO: 1 occ -8.732124e-01 -2.376151e+01
Energy of MO: 2 occ -5.554396e-01 -1.511440e+01
Energy of MO: 3 occ -5.549961e-01 -1.510233e+01
Energy of MO: 4 occ -5.048040e-01 -1.373653e+01
Energy of MO: 5 occ -4.382326e-01 -1.192501e+01
Energy of MO: 6 occ -4.375347e-01 -1.190602e+01
Energy of MO: 7 unocc 1.349728e-01 3.672825e+00
Energy of MO: 8 unocc 1.577420e-01 4.292413e+00
Energy of MO: 9 unocc 1.643531e-01 4.472311e+00
Energy of MO: 10 unocc 1.651285e-01 4.493412e+00
Energy of MO: 11 unocc 1.836258e-01 4.996753e+00
Energy of MO: 12 unocc 1.928622e-01 5.248089e+00
Energy of MO: 13 unocc 1.936892e-01 5.270592e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230240e+01 -3.347680e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.171529e+01 5.909078e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02
====== Optimization Logs ======
Energy difference: -1.719161e-04 [a.u.]
Max gradient: 1.038759e-02 [a.u.]
Rms gradient: 3.322246e-03 [a.u.]
========== START: Steepest Descent step 13
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02
Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02
Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03
Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01
Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01
Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01
Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01
Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.283407e+00 -3.492356e+01
Energy of MO: 1 occ -8.710590e-01 -2.370291e+01
Energy of MO: 2 occ -5.555709e-01 -1.511797e+01
Energy of MO: 3 occ -5.548992e-01 -1.509970e+01
Energy of MO: 4 occ -5.054551e-01 -1.375424e+01
Energy of MO: 5 occ -4.371998e-01 -1.189691e+01
Energy of MO: 6 occ -4.367326e-01 -1.188419e+01
Energy of MO: 7 unocc 1.352262e-01 3.679721e+00
Energy of MO: 8 unocc 1.572184e-01 4.278165e+00
Energy of MO: 9 unocc 1.636442e-01 4.453021e+00
Energy of MO: 10 unocc 1.644194e-01 4.474116e+00
Energy of MO: 11 unocc 1.837543e-01 5.000249e+00
Energy of MO: 12 unocc 1.926221e-01 5.241557e+00
Energy of MO: 13 unocc 1.932690e-01 5.259161e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230250e+01 -3.347707e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.170721e+01 5.906879e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02
====== Optimization Logs ======
Energy difference: -9.987581e-05 [a.u.]
Max gradient: 5.899652e-03 [a.u.]
Rms gradient: 2.068007e-03 [a.u.]
========== START: Steepest Descent step 14
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02
Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02
Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03
Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01
Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01
Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01
Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01
Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.285960e+00 -3.499302e+01
Energy of MO: 1 occ -8.716421e-01 -2.371878e+01
Energy of MO: 2 occ -5.562324e-01 -1.513598e+01
Energy of MO: 3 occ -5.559369e-01 -1.512794e+01
Energy of MO: 4 occ -5.060451e-01 -1.377030e+01
Energy of MO: 5 occ -4.373488e-01 -1.190096e+01
Energy of MO: 6 occ -4.369152e-01 -1.188916e+01
Energy of MO: 7 unocc 1.356700e-01 3.691799e+00
Energy of MO: 8 unocc 1.576339e-01 4.289471e+00
Energy of MO: 9 unocc 1.641163e-01 4.465868e+00
Energy of MO: 10 unocc 1.646065e-01 4.479206e+00
Energy of MO: 11 unocc 1.840839e-01 5.009218e+00
Energy of MO: 12 unocc 1.931099e-01 5.254830e+00
Energy of MO: 13 unocc 1.936177e-01 5.268648e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230256e+01 -3.347725e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.174135e+01 5.916171e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02
====== Optimization Logs ======
Energy difference: -6.296152e-05 [a.u.]
Max gradient: 5.942938e-03 [a.u.]
Rms gradient: 1.936244e-03 [a.u.]
========== START: Steepest Descent step 15
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02
Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02
Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03
Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01
Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01
Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01
Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01
Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.285708e+00 -3.498618e+01
Energy of MO: 1 occ -8.702649e-01 -2.368130e+01
Energy of MO: 2 occ -5.563042e-01 -1.513793e+01
Energy of MO: 3 occ -5.559174e-01 -1.512740e+01
Energy of MO: 4 occ -5.063465e-01 -1.377850e+01
Energy of MO: 5 occ -4.367268e-01 -1.188404e+01
Energy of MO: 6 occ -4.364604e-01 -1.187679e+01
Energy of MO: 7 unocc 1.358164e-01 3.695782e+00
Energy of MO: 8 unocc 1.572820e-01 4.279895e+00
Energy of MO: 9 unocc 1.637120e-01 4.454867e+00
Energy of MO: 10 unocc 1.641704e-01 4.467341e+00
Energy of MO: 11 unocc 1.841166e-01 5.010107e+00
Energy of MO: 12 unocc 1.929695e-01 5.251009e+00
Energy of MO: 13 unocc 1.933508e-01 5.261386e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230260e+01 -3.347735e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.173581e+01 5.914663e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02
====== Optimization Logs ======
Energy difference: -3.735450e-05 [a.u.]
Max gradient: 3.280503e-03 [a.u.]
Rms gradient: 1.191352e-03 [a.u.]
========== START: Steepest Descent step 16
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02
Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02
Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03
Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01
Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01
Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01
Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01
Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.287276e+00 -3.502885e+01
Energy of MO: 1 occ -8.706135e-01 -2.369079e+01
Energy of MO: 2 occ -5.567461e-01 -1.514995e+01
Energy of MO: 3 occ -5.565550e-01 -1.514475e+01
Energy of MO: 4 occ -5.066393e-01 -1.378647e+01
Energy of MO: 5 occ -4.368599e-01 -1.188766e+01
Energy of MO: 6 occ -4.365924e-01 -1.188038e+01
Energy of MO: 7 unocc 1.360878e-01 3.703167e+00
Energy of MO: 8 unocc 1.575262e-01 4.286540e+00
Energy of MO: 9 unocc 1.640179e-01 4.463189e+00
Energy of MO: 10 unocc 1.643223e-01 4.471473e+00
Energy of MO: 11 unocc 1.842792e-01 5.014532e+00
Energy of MO: 12 unocc 1.932681e-01 5.259134e+00
Energy of MO: 13 unocc 1.935781e-01 5.267571e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230262e+01 -3.347741e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.175682e+01 5.920379e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02
====== Optimization Logs ======
Energy difference: -2.340124e-05 [a.u.]
Max gradient: 3.411863e-03 [a.u.]
Rms gradient: 1.133357e-03 [a.u.]
========== START: Steepest Descent step 17
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02
Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02
Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03
Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01
Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01
Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01
Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01
Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.287092e+00 -3.502383e+01
Energy of MO: 1 occ -8.697442e-01 -2.366713e+01
Energy of MO: 2 occ -5.567816e-01 -1.515092e+01
Energy of MO: 3 occ -5.565568e-01 -1.514480e+01
Energy of MO: 4 occ -5.067764e-01 -1.379020e+01
Energy of MO: 5 occ -4.364847e-01 -1.187745e+01
Energy of MO: 6 occ -4.363310e-01 -1.187327e+01
Energy of MO: 7 unocc 1.361726e-01 3.705474e+00
Energy of MO: 8 unocc 1.572954e-01 4.280260e+00
Energy of MO: 9 unocc 1.637834e-01 4.456810e+00
Energy of MO: 10 unocc 1.640552e-01 4.464206e+00
Energy of MO: 11 unocc 1.842755e-01 5.014431e+00
Energy of MO: 12 unocc 1.931833e-01 5.256828e+00
Energy of MO: 13 unocc 1.934089e-01 5.262967e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230264e+01 -3.347745e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.175302e+01 5.919344e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02
====== Optimization Logs ======
Energy difference: -1.417709e-05 [a.u.]
Max gradient: 1.835111e-03 [a.u.]
Rms gradient: 6.933997e-04 [a.u.]
========== START: Steepest Descent step 18
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02
Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02
Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03
Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01
Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01
Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01
Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01
Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288052e+00 -3.504995e+01
Energy of MO: 1 occ -8.699581e-01 -2.367296e+01
Energy of MO: 2 occ -5.570673e-01 -1.515869e+01
Energy of MO: 3 occ -5.569463e-01 -1.515540e+01
Energy of MO: 4 occ -5.069238e-01 -1.379421e+01
Energy of MO: 5 occ -4.365865e-01 -1.188022e+01
Energy of MO: 6 occ -4.364224e-01 -1.187575e+01
Energy of MO: 7 unocc 1.363381e-01 3.709979e+00
Energy of MO: 8 unocc 1.574413e-01 4.284230e+00
Energy of MO: 9 unocc 1.639790e-01 4.462130e+00
Energy of MO: 10 unocc 1.641660e-01 4.467221e+00
Energy of MO: 11 unocc 1.843574e-01 5.016661e+00
Energy of MO: 12 unocc 1.933661e-01 5.261801e+00
Energy of MO: 13 unocc 1.935545e-01 5.266928e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347747e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176590e+01 5.922849e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02
====== Optimization Logs ======
Energy difference: -8.912382e-06 [a.u.]
Max gradient: 1.976268e-03 [a.u.]
Rms gradient: 6.692151e-04 [a.u.]
========== START: Steepest Descent step 19
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02
Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02
Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03
Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01
Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01
Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01
Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01
Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.287920e+00 -3.504638e+01
Energy of MO: 1 occ -8.694148e-01 -2.365817e+01
Energy of MO: 2 occ -5.570832e-01 -1.515913e+01
Energy of MO: 3 occ -5.569517e-01 -1.515555e+01
Energy of MO: 4 occ -5.069861e-01 -1.379590e+01
Energy of MO: 5 occ -4.363594e-01 -1.187404e+01
Energy of MO: 6 occ -4.362701e-01 -1.187161e+01
Energy of MO: 7 unocc 1.363872e-01 3.711315e+00
Energy of MO: 8 unocc 1.572929e-01 4.280191e+00
Energy of MO: 9 unocc 1.638409e-01 4.458372e+00
Energy of MO: 10 unocc 1.640022e-01 4.462762e+00
Energy of MO: 11 unocc 1.843440e-01 5.016295e+00
Energy of MO: 12 unocc 1.933139e-01 5.260381e+00
Energy of MO: 13 unocc 1.934476e-01 5.264020e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347749e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176332e+01 5.922149e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02
====== Optimization Logs ======
Energy difference: -5.512644e-06 [a.u.]
Max gradient: 1.037318e-03 [a.u.]
Rms gradient: 4.090519e-04 [a.u.]
========== START: Steepest Descent step 20
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02
Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02
Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03
Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01
Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01
Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01
Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01
Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288507e+00 -3.506235e+01
Energy of MO: 1 occ -8.695484e-01 -2.366181e+01
Energy of MO: 2 occ -5.572644e-01 -1.516406e+01
Energy of MO: 3 occ -5.571889e-01 -1.516200e+01
Energy of MO: 4 occ -5.070623e-01 -1.379798e+01
Energy of MO: 5 occ -4.364314e-01 -1.187600e+01
Energy of MO: 6 occ -4.363312e-01 -1.187327e+01
Energy of MO: 7 unocc 1.364879e-01 3.714054e+00
Energy of MO: 8 unocc 1.573811e-01 4.282593e+00
Energy of MO: 9 unocc 1.639642e-01 4.461729e+00
Energy of MO: 10 unocc 1.640784e-01 4.464838e+00
Energy of MO: 11 unocc 1.843866e-01 5.017455e+00
Energy of MO: 12 unocc 1.934256e-01 5.263421e+00
Energy of MO: 13 unocc 1.935399e-01 5.266530e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177121e+01 5.924295e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02
====== Optimization Logs ======
Energy difference: -3.500917e-06 [a.u.]
Max gradient: 1.156207e-03 [a.u.]
Rms gradient: 3.992728e-04 [a.u.]
========== START: Steepest Descent step 21
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02
Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02
Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03
Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01
Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01
Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01
Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01
Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288416e+00 -3.505988e+01
Energy of MO: 1 occ -8.692110e-01 -2.365262e+01
Energy of MO: 2 occ -5.572703e-01 -1.516422e+01
Energy of MO: 3 occ -5.571931e-01 -1.516212e+01
Energy of MO: 4 occ -5.070909e-01 -1.379876e+01
Energy of MO: 5 occ -4.362933e-01 -1.187224e+01
Energy of MO: 6 occ -4.362410e-01 -1.187082e+01
Energy of MO: 7 unocc 1.365163e-01 3.714828e+00
Energy of MO: 8 unocc 1.572870e-01 4.280031e+00
Energy of MO: 9 unocc 1.638817e-01 4.459485e+00
Energy of MO: 10 unocc 1.639776e-01 4.462095e+00
Energy of MO: 11 unocc 1.843734e-01 5.017096e+00
Energy of MO: 12 unocc 1.933932e-01 5.262539e+00
Energy of MO: 13 unocc 1.934726e-01 5.264700e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176949e+01 5.923828e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02
====== Optimization Logs ======
Energy difference: -2.214572e-06 [a.u.]
Max gradient: 5.927701e-04 [a.u.]
Rms gradient: 2.449981e-04 [a.u.]
========== START: Steepest Descent step 22
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02
Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02
Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03
Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01
Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01
Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01
Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01
Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288775e+00 -3.506963e+01
Energy of MO: 1 occ -8.692954e-01 -2.365492e+01
Energy of MO: 2 occ -5.573839e-01 -1.516731e+01
Energy of MO: 3 occ -5.573372e-01 -1.516604e+01
Energy of MO: 4 occ -5.071315e-01 -1.379986e+01
Energy of MO: 5 occ -4.363420e-01 -1.187357e+01
Energy of MO: 6 occ -4.362809e-01 -1.187190e+01
Energy of MO: 7 unocc 1.365775e-01 3.716494e+00
Energy of MO: 8 unocc 1.573410e-01 4.281500e+00
Energy of MO: 9 unocc 1.639589e-01 4.461586e+00
Energy of MO: 10 unocc 1.640284e-01 4.463476e+00
Energy of MO: 11 unocc 1.843964e-01 5.017721e+00
Energy of MO: 12 unocc 1.934615e-01 5.264399e+00
Energy of MO: 13 unocc 1.935306e-01 5.266278e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177432e+01 5.925142e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02
====== Optimization Logs ======
Energy difference: -1.431517e-06 [a.u.]
Max gradient: 6.824108e-04 [a.u.]
Rms gradient: 2.408385e-04 [a.u.]
========== START: Steepest Descent step 23
Number of Line search steps: 5
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02
Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02
Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03
Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01
Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01
Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01
Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01
Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288714e+00 -3.506796e+01
Energy of MO: 1 occ -8.690869e-01 -2.364925e+01
Energy of MO: 2 occ -5.573851e-01 -1.516734e+01
Energy of MO: 3 occ -5.573397e-01 -1.516611e+01
Energy of MO: 4 occ -5.071449e-01 -1.380023e+01
Energy of MO: 5 occ -4.362577e-01 -1.187127e+01
Energy of MO: 6 occ -4.362271e-01 -1.187044e+01
Energy of MO: 7 unocc 1.365940e-01 3.716941e+00
Energy of MO: 8 unocc 1.572818e-01 4.279891e+00
Energy of MO: 9 unocc 1.639092e-01 4.460233e+00
Energy of MO: 10 unocc 1.639662e-01 4.461783e+00
Energy of MO: 11 unocc 1.843862e-01 5.017443e+00
Energy of MO: 12 unocc 1.934413e-01 5.263847e+00
Energy of MO: 13 unocc 1.934884e-01 5.265130e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177320e+01 5.924835e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02
====== Optimization Logs ======
Energy difference: -9.285132e-07 [a.u.]
Max gradient: 3.418059e-04 [a.u.]
Rms gradient: 1.491787e-04 [a.u.]
Geometry otimization met convergence criterion(^^b
********** DONE: Geometry optimization **********
Summary for memory usage:
Max Heap: 0.214736[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 10.78[s]. <<<<<
>>>>> Elapsed time: 11[s]. <<<<<
>>>>> Elapsed time(OMP): 10.9197[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_mndo_directCIS_singlet_force.dat 0000644 0001750 0001750 00000556222 12423226372 022144 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:46 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | no |
active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.719166e-01 0.000000e+00
SCF iter 2 7.840671e-02 4.723847e-01
SCF iter 3 3.471404e-02 3.319511e-01
SCF iter 4 1.552814e-02 1.561359e-01
SCF iter 5 6.989448e-03 6.958212e-02
SCF iter 6 2.887553e-05 3.100177e-02 on
SCF iter 7 6.785041e-06 1.543428e-04 on
SCF iter 8 2.577452e-06 3.755984e-05 on
SCF iter 9 5.501233e-07 1.213723e-05 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315630e+00 -3.580040e+01
Energy of MO: 1 occ -9.012459e-01 -2.452434e+01
Energy of MO: 2 occ -5.665117e-01 -1.541569e+01
Energy of MO: 3 occ -5.600988e-01 -1.524119e+01
Energy of MO: 4 occ -4.863008e-01 -1.323303e+01
Energy of MO: 5 occ -4.692403e-01 -1.276878e+01
Energy of MO: 6 occ -4.631586e-01 -1.260329e+01
Energy of MO: 7 unocc 1.376577e-01 3.745888e+00
Energy of MO: 8 unocc 1.425368e-01 3.878655e+00
Energy of MO: 9 unocc 1.581580e-01 4.303733e+00
Energy of MO: 10 unocc 1.722615e-01 4.687511e+00
Energy of MO: 11 unocc 1.780244e-01 4.844330e+00
Energy of MO: 12 unocc 2.129567e-01 5.794894e+00
Energy of MO: 13 unocc 2.198782e-01 5.983239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255203e+01 -3.415609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207380e+01 6.006635e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736798e-02 -1.717367e+01
Elapsed time(omp) for the SCF = 0.112070[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.166058[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10)
Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8)
Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9)
Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10)
Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9)
Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7)
Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9)
Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11)
Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7)
Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9)
Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11)
Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10)
Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11)
Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12)
Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12)
Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13)
Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13)
Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13)
Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12)
Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9)
Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9)
Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7)
Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8)
Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7)
Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8)
Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10)
Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11)
Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10)
Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11)
Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13)
Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13)
Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12)
Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12)
Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7)
Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8)
Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9)
Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10)
Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11)
Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13)
Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12)
Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9)
Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7)
Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8)
Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10)
Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11)
Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13)
Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02
Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02
Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01
Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01
Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02
Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02
Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02
Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01
Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02
Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01
Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02
Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02
Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02
Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01
Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01
Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02
Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01
Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01
Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02
Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01
Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01
Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01
Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02
Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01
Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01
Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01
Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01
Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01
Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01
Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01
Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01
Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01
Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02
Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01
Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01
Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01
Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01
Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01
Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01
Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01
Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01
Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01
Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01
Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01
Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01
Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01
Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01
Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01
Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02
Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02
Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01
Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01
Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01
Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01
Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02
Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02
Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02
Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02
Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02
Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02
Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01
Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01
Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02
Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02
Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02
Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01
Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01
Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01
Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01
Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01
Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02
Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01
Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01
Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01
Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02
Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01
Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01
Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02
Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02
Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02
Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02
Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01
Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01
Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01
Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01
Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01
Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01
Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01
Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01
Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01
Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01
Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01
Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01
Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01
Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01
Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01
Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01
Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01
Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00
Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00
Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00
Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00
Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00
Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00
Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00
Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01
Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00
Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00
Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00
Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02
Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02
Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02
Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01
Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00
Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00
Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00
Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02
Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02
Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02
Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02
Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02
Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02
Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02
Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01
Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01
Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00
Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01
Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01
Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01
Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00
Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00
Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02
Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02
Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02
Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01
Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01
Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01
Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00
Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00
Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01
Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01
Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02
Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02
Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00
Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02
Elapsed time(omp) for the CIS = 0.204896[s].
********** DONE: MNDO-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.207380e+01 6.006635e+02
Electronic
(inc. core rep.): -1.225091e+01 -3.333668e+02
Total: -1.225091e+01 -3.333668e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.401714e-06 0.000000e+00
SCF iter 1 4.310569e-07 4.709635e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315622e+00 -3.580020e+01
Energy of MO: 1 occ -9.012383e-01 -2.452414e+01
Energy of MO: 2 occ -5.665074e-01 -1.541557e+01
Energy of MO: 3 occ -5.600958e-01 -1.524110e+01
Energy of MO: 4 occ -4.863018e-01 -1.323305e+01
Energy of MO: 5 occ -4.692370e-01 -1.276869e+01
Energy of MO: 6 occ -4.631557e-01 -1.260321e+01
Energy of MO: 7 unocc 1.376545e-01 3.745799e+00
Energy of MO: 8 unocc 1.425327e-01 3.878544e+00
Energy of MO: 9 unocc 1.581578e-01 4.303728e+00
Energy of MO: 10 unocc 1.722592e-01 4.687449e+00
Energy of MO: 11 unocc 1.780212e-01 4.844243e+00
Energy of MO: 12 unocc 2.129520e-01 5.794766e+00
Energy of MO: 13 unocc 2.198746e-01 5.983140e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255204e+01 -3.415610e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207368e+01 6.006601e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736965e-02 -1.717471e+01
Elapsed time(omp) for the SCF = 0.090038[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.147485[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7)
Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7)
Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10)
Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8)
Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9)
Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10)
Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9)
Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7)
Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9)
Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11)
Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7)
Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9)
Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11)
Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10)
Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11)
Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12)
Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12)
Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13)
Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13)
Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13)
Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12)
Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9)
Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9)
Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7)
Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8)
Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7)
Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8)
Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10)
Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11)
Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10)
Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11)
Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13)
Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13)
Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12)
Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12)
Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7)
Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8)
Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9)
Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10)
Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11)
Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13)
Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12)
Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9)
Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7)
Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8)
Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10)
Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11)
Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13)
Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01
Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02
Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02
Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01
Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01
Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02
Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02
Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02
Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01
Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02
Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01
Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02
Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02
Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02
Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01
Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01
Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02
Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01
Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01
Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02
Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01
Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01
Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01
Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02
Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01
Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01
Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01
Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01
Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01
Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01
Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01
Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01
Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01
Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02
Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01
Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01
Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01
Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01
Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01
Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01
Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01
Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01
Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01
Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01
Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01
Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01
Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01
Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01
Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01
Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02
Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02
Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02
Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01
Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01
Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01
Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01
Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02
Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02
Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02
Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02
Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02
Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02
Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01
Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01
Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02
Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02
Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02
Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01
Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01
Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01
Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01
Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01
Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02
Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01
Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01
Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01
Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02
Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01
Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01
Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02
Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02
Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02
Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02
Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01
Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01
Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01
Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01
Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01
Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01
Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01
Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01
Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01
Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01
Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01
Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01
Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01
Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01
Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01
Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01
Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01
Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00
Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00
Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00
Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00
Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00
Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00
Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00
Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01
Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00
Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00
Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00
Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02
Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02
Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02
Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01
Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00
Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00
Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00
Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02
Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02
Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02
Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02
Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02
Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02
Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02
Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01
Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01
Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00
Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01
Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01
Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01
Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00
Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00
Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02
Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02
Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02
Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01
Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01
Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01
Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00
Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00
Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01
Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01
Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02
Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02
Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00
Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02
Elapsed time(omp) for the CIS = 0.185634[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.127599e-06 1.395302e-04
Core repulsion: 2.207368e+01 6.006601e+02
Electronic
(inc. core rep.): -1.225091e+01 -3.333670e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.668210e-07 7.260626e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07
Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03
Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04
Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01
Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01
Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01
Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01
Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03
Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03
Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03
Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02
Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02
Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02
Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02
Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.373110e-06 0.000000e+00
SCF iter 1 1.334647e-06 1.548374e-05
SCF iter 2 4.575007e-07 5.037329e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315601e+00 -3.579961e+01
Energy of MO: 1 occ -9.012159e-01 -2.452353e+01
Energy of MO: 2 occ -5.664954e-01 -1.541525e+01
Energy of MO: 3 occ -5.600875e-01 -1.524088e+01
Energy of MO: 4 occ -4.863056e-01 -1.323316e+01
Energy of MO: 5 occ -4.692277e-01 -1.276844e+01
Energy of MO: 6 occ -4.631476e-01 -1.260299e+01
Energy of MO: 7 unocc 1.376445e-01 3.745528e+00
Energy of MO: 8 unocc 1.425204e-01 3.878209e+00
Energy of MO: 9 unocc 1.581575e-01 4.303719e+00
Energy of MO: 10 unocc 1.722530e-01 4.687280e+00
Energy of MO: 11 unocc 1.780121e-01 4.843996e+00
Energy of MO: 12 unocc 2.129381e-01 5.794387e+00
Energy of MO: 13 unocc 2.198636e-01 5.982841e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255204e+01 -3.415611e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207330e+01 6.006498e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.737462e-02 -1.717783e+01
Elapsed time(omp) for the SCF = 0.075037[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.113667[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7)
Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7)
Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10)
Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8)
Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9)
Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10)
Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9)
Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7)
Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9)
Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11)
Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7)
Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9)
Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11)
Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10)
Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11)
Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12)
Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12)
Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13)
Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13)
Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13)
Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12)
Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9)
Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9)
Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7)
Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8)
Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7)
Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8)
Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10)
Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11)
Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10)
Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11)
Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13)
Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13)
Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12)
Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12)
Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7)
Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8)
Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9)
Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10)
Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11)
Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13)
Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12)
Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9)
Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7)
Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8)
Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10)
Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11)
Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13)
Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01
Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02
Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02
Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01
Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01
Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02
Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02
Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02
Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01
Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02
Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01
Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02
Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02
Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02
Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01
Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01
Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02
Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01
Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01
Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02
Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01
Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01
Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01
Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02
Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01
Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01
Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01
Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01
Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01
Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01
Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01
Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01
Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01
Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02
Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01
Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01
Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01
Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01
Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01
Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01
Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01
Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01
Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01
Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01
Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01
Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01
Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01
Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01
Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01
Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02
Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02
Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02
Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01
Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01
Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01
Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01
Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02
Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02
Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02
Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02
Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02
Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02
Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01
Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01
Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02
Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02
Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02
Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01
Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01
Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01
Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01
Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01
Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02
Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01
Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01
Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01
Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02
Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01
Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01
Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02
Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02
Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02
Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02
Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01
Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01
Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01
Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01
Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01
Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01
Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01
Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01
Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01
Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01
Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01
Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01
Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01
Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01
Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01
Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01
Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01
Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00
Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00
Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00
Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00
Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00
Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00
Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00
Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01
Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00
Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00
Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00
Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02
Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02
Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02
Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01
Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00
Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00
Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00
Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02
Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02
Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02
Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02
Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02
Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02
Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02
Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01
Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01
Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00
Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01
Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01
Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01
Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00
Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00
Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02
Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02
Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02
Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01
Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01
Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01
Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00
Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00
Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01
Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01
Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02
Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02
Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00
Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02
Elapsed time(omp) for the CIS = 0.143142[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.049507e-05 5.577038e-04
Core repulsion: 2.207330e+01 6.006498e+02
Electronic
(inc. core rep.): -1.225093e+01 -3.333674e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.675361e-07 7.280087e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07
Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03
Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04
Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01
Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01
Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01
Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01
Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03
Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03
Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03
Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02
Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02
Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02
Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02
Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.211134e-06 0.000000e+00
SCF iter 1 2.199810e-06 2.554065e-05
SCF iter 2 7.536590e-07 8.312104e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315565e+00 -3.579863e+01
Energy of MO: 1 occ -9.011789e-01 -2.452252e+01
Energy of MO: 2 occ -5.664754e-01 -1.541470e+01
Energy of MO: 3 occ -5.600738e-01 -1.524051e+01
Energy of MO: 4 occ -4.863121e-01 -1.323333e+01
Energy of MO: 5 occ -4.692123e-01 -1.276802e+01
Energy of MO: 6 occ -4.631343e-01 -1.260263e+01
Energy of MO: 7 unocc 1.376280e-01 3.745078e+00
Energy of MO: 8 unocc 1.424998e-01 3.877649e+00
Energy of MO: 9 unocc 1.581569e-01 4.303702e+00
Energy of MO: 10 unocc 1.722425e-01 4.686995e+00
Energy of MO: 11 unocc 1.779969e-01 4.843581e+00
Energy of MO: 12 unocc 2.129148e-01 5.793753e+00
Energy of MO: 13 unocc 2.198452e-01 5.982341e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255205e+01 -3.415614e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207267e+01 6.006326e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.738286e-02 -1.718300e+01
Elapsed time(omp) for the SCF = 0.091244[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.146057[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7)
Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7)
Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10)
Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8)
Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9)
Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10)
Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9)
Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7)
Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9)
Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11)
Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7)
Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9)
Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11)
Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10)
Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11)
Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12)
Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12)
Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13)
Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13)
Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13)
Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12)
Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9)
Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9)
Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7)
Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8)
Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7)
Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8)
Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10)
Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11)
Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10)
Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11)
Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13)
Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13)
Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12)
Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12)
Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7)
Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8)
Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9)
Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10)
Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11)
Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13)
Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12)
Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9)
Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7)
Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8)
Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10)
Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11)
Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13)
Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01
Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02
Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02
Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01
Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01
Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02
Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02
Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02
Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01
Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02
Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01
Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02
Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02
Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02
Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01
Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01
Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02
Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01
Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01
Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02
Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01
Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01
Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01
Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02
Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01
Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01
Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01
Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01
Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01
Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01
Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01
Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01
Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01
Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02
Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01
Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01
Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01
Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01
Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01
Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01
Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01
Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01
Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01
Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01
Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01
Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01
Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01
Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01
Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01
Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02
Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02
Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02
Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01
Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01
Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01
Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01
Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02
Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02
Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02
Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02
Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02
Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02
Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01
Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01
Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02
Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02
Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02
Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01
Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01
Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01
Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01
Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01
Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02
Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01
Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01
Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01
Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02
Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01
Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01
Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02
Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02
Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02
Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02
Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01
Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01
Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01
Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01
Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01
Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01
Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01
Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01
Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01
Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01
Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01
Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01
Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01
Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01
Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01
Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01
Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01
Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00
Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00
Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00
Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00
Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00
Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00
Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00
Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01
Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00
Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00
Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00
Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02
Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02
Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02
Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01
Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00
Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00
Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00
Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02
Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02
Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02
Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02
Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02
Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02
Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02
Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01
Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01
Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00
Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01
Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01
Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01
Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00
Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00
Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02
Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02
Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02
Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01
Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01
Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01
Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00
Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00
Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01
Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01
Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02
Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02
Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00
Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02
Elapsed time(omp) for the CIS = 0.184496[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.605663e-05 1.253275e-03
Core repulsion: 2.207267e+01 6.006326e+02
Electronic
(inc. core rep.): -1.225095e+01 -3.333681e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.198940e-07 5.983667e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07
Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03
Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04
Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01
Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01
Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01
Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01
Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02
Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03
Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03
Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02
Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02
Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02
Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02
Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.012219e-05 0.000000e+00
SCF iter 1 3.091957e-06 3.588502e-05
SCF iter 2 1.060428e-06 1.168336e-05
SCF iter 3 3.916775e-07 3.918198e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315515e+00 -3.579728e+01
Energy of MO: 1 occ -9.011272e-01 -2.452111e+01
Energy of MO: 2 occ -5.664476e-01 -1.541395e+01
Energy of MO: 3 occ -5.600549e-01 -1.523999e+01
Energy of MO: 4 occ -4.863214e-01 -1.323358e+01
Energy of MO: 5 occ -4.691908e-01 -1.276743e+01
Energy of MO: 6 occ -4.631158e-01 -1.260212e+01
Energy of MO: 7 unocc 1.376045e-01 3.744438e+00
Energy of MO: 8 unocc 1.424707e-01 3.876857e+00
Energy of MO: 9 unocc 1.581559e-01 4.303677e+00
Energy of MO: 10 unocc 1.722278e-01 4.686594e+00
Energy of MO: 11 unocc 1.779755e-01 4.842998e+00
Energy of MO: 12 unocc 2.128820e-01 5.792860e+00
Energy of MO: 13 unocc 2.198193e-01 5.981635e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255206e+01 -3.415617e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207178e+01 6.006086e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.739430e-02 -1.719018e+01
Elapsed time(omp) for the SCF = 0.062775[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.097151[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7)
Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7)
Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10)
Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8)
Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9)
Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10)
Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9)
Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7)
Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9)
Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11)
Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7)
Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9)
Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11)
Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10)
Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11)
Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12)
Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12)
Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13)
Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13)
Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13)
Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12)
Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9)
Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9)
Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7)
Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8)
Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7)
Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8)
Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10)
Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11)
Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10)
Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11)
Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13)
Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13)
Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12)
Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12)
Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7)
Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8)
Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9)
Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10)
Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11)
Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13)
Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12)
Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9)
Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7)
Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8)
Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10)
Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11)
Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13)
Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01
Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02
Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02
Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01
Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01
Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02
Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02
Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02
Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01
Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02
Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01
Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02
Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02
Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02
Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01
Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01
Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02
Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01
Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01
Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02
Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01
Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01
Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01
Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02
Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01
Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01
Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01
Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01
Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01
Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01
Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01
Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01
Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01
Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02
Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01
Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01
Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01
Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01
Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01
Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01
Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01
Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01
Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01
Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01
Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01
Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01
Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01
Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01
Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01
Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02
Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02
Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02
Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01
Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01
Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01
Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01
Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02
Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02
Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02
Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02
Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02
Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02
Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01
Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01
Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02
Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02
Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02
Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01
Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01
Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01
Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01
Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01
Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02
Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01
Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01
Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01
Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02
Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01
Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01
Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02
Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02
Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02
Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02
Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01
Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01
Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01
Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01
Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01
Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01
Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01
Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01
Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01
Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01
Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01
Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01
Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01
Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01
Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01
Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01
Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01
Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00
Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00
Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00
Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00
Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00
Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00
Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00
Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01
Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00
Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00
Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00
Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02
Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02
Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02
Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01
Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00
Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00
Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00
Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02
Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02
Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02
Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02
Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02
Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02
Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02
Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01
Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01
Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00
Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01
Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01
Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01
Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00
Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00
Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02
Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02
Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02
Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01
Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01
Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01
Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00
Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00
Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01
Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01
Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02
Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02
Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00
Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02
Elapsed time(omp) for the CIS = 0.123303[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 8.173628e-05 2.224175e-03
Core repulsion: 2.207178e+01 6.006086e+02
Electronic
(inc. core rep.): -1.225099e+01 -3.333690e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.970235e-07 8.082486e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06
Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03
Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04
Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01
Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01
Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01
Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01
Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02
Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03
Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03
Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02
Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02
Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01
Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01
Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.282756e-05 0.000000e+00
SCF iter 1 3.901367e-06 4.535038e-05
SCF iter 2 1.333466e-06 1.474612e-05
SCF iter 3 4.911282e-07 4.938554e-06
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315451e+00 -3.579554e+01
Energy of MO: 1 occ -9.010607e-01 -2.451931e+01
Energy of MO: 2 occ -5.664119e-01 -1.541297e+01
Energy of MO: 3 occ -5.600304e-01 -1.523932e+01
Energy of MO: 4 occ -4.863332e-01 -1.323391e+01
Energy of MO: 5 occ -4.691632e-01 -1.276668e+01
Energy of MO: 6 occ -4.630919e-01 -1.260147e+01
Energy of MO: 7 unocc 1.375745e-01 3.743622e+00
Energy of MO: 8 unocc 1.424335e-01 3.875845e+00
Energy of MO: 9 unocc 1.581548e-01 4.303645e+00
Energy of MO: 10 unocc 1.722089e-01 4.686081e+00
Energy of MO: 11 unocc 1.779480e-01 4.842250e+00
Energy of MO: 12 unocc 2.128400e-01 5.791718e+00
Energy of MO: 13 unocc 2.197862e-01 5.980734e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255207e+01 -3.415621e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207065e+01 6.005778e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.740883e-02 -1.719930e+01
Elapsed time(omp) for the SCF = 0.046751[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.078463[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7)
Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7)
Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10)
Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8)
Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9)
Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10)
Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9)
Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7)
Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9)
Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11)
Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7)
Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9)
Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11)
Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10)
Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11)
Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12)
Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12)
Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13)
Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13)
Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13)
Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12)
Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9)
Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9)
Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7)
Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8)
Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7)
Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8)
Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10)
Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11)
Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10)
Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11)
Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13)
Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13)
Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12)
Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12)
Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7)
Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8)
Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9)
Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10)
Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11)
Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13)
Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12)
Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9)
Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7)
Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8)
Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10)
Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11)
Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13)
Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02
Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02
Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02
Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01
Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01
Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02
Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02
Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02
Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01
Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02
Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01
Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02
Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02
Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02
Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01
Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01
Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02
Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01
Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01
Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02
Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01
Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01
Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01
Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02
Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01
Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01
Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01
Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01
Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01
Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01
Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01
Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01
Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01
Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02
Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01
Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01
Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01
Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01
Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01
Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01
Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01
Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01
Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01
Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01
Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01
Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01
Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01
Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01
Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01
Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02
Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02
Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02
Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01
Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01
Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01
Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01
Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02
Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02
Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02
Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02
Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02
Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02
Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01
Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01
Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02
Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02
Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02
Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01
Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01
Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01
Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01
Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01
Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02
Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01
Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01
Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01
Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02
Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01
Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01
Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02
Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02
Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02
Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02
Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01
Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01
Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01
Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01
Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01
Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01
Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01
Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01
Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01
Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01
Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01
Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01
Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01
Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01
Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01
Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01
Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01
Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00
Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00
Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00
Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00
Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00
Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00
Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00
Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01
Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00
Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00
Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00
Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02
Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02
Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02
Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01
Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00
Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00
Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00
Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02
Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02
Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02
Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02
Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02
Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02
Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02
Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01
Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01
Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00
Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01
Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01
Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01
Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00
Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00
Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02
Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02
Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02
Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01
Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01
Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01
Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00
Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00
Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01
Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01
Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02
Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02
Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00
Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02
Elapsed time(omp) for the CIS = 0.103288[s].
********** DONE: MNDO-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.274281e-04 3.467523e-03
Core repulsion: 2.207065e+01 6.005778e+02
Electronic
(inc. core rep.): -1.225103e+01 -3.333703e+02
Total: -1.225091e+01 -3.333668e+02
Error: 2.892434e-07 7.870777e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06
Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03
Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04
Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01
Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01
Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01
Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01
Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02
Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03
Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03
Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02
Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02
Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01
Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01
Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.341064[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 7.97[s]. <<<<<
>>>>> Elapsed time: 8[s]. <<<<<
>>>>> Elapsed time(OMP): 8.04014[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/h2s_zindos_directCIS_singlet.dat 0000644 0001750 0001750 00000022721 12423226372 021261 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:38 <<<<<
********** START: Parse input **********
Total number of atoms: 3
Total number of valence AOs: 6
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 S -1.056922e+00 8.913801e-01 5.669178e-01 -5.592990e-01 4.716980e-01 3.000000e-01
Atom coordinates: 1 H 1.418619e+00 8.913801e-01 0.000000e+00 7.507010e-01 4.716980e-01 0.000000e+00
Atom coordinates: 2 H -1.883275e+00 3.224927e+00 -3.779452e-01 -9.965860e-01 1.706558e+00 -2.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -1.008149e+00 9.603925e-01 5.222083e-01 -5.334893e-01 5.082178e-01 2.763407e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -1.008169e+00 9.603639e-01 5.222269e-01 -5.335000e-01 5.082027e-01 2.763506e-01
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 2
Number of excited states: 8
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 4 | active_vir | 2 | nstates | 8 | cis_end | geometry |
s | -0.559299 | 0.471698 | 0.300000 | h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 |
1.706558 | -0.200000 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.666667e-01 0.000000e+00
SCF iter 1 3.887734e-01 0.000000e+00
SCF iter 2 3.202016e-02 9.382417e-01
SCF iter 3 3.956993e-03 1.033860e-01
SCF iter 4 6.297124e-04 1.118380e-02
SCF iter 5 2.379364e-04 1.417496e-03
SCF iter 6 4.384305e-06 4.129754e-04 on
SCF iter 7 4.681450e-07 1.040225e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -9.222316e-01 -2.509540e+01
Energy of MO: 1 occ -5.958873e-01 -1.621505e+01
Energy of MO: 2 occ -4.857460e-01 -1.321793e+01
Energy of MO: 3 occ -4.086738e-01 -1.112067e+01
Energy of MO: 4 unocc 9.853610e-02 2.681325e+00
Energy of MO: 5 unocc 1.278857e-01 3.479974e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -8.467492e+00 -2.304140e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 4.873186e+00 1.326072e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01
Elapsed time(omp) for the SCF = 0.022164[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.000382[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4)
Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5)
Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4)
Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5)
Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4)
Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5)
Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5)
Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00
Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00
Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00
Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00
Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00
Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00
Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00
Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00
Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00
Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00
Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00
Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00
Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00
Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01
Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01
Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01
Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01
Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02
Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00
Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00
Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00
Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00
Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00
Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00
Elapsed time(omp) for the CIS = 0.002540[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.019012[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.06[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0569069[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_opt_bfgs.dat 0000644 0001750 0001750 00000300554 12423226372 017627 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:3 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.889726e-01 1.889726e-01 0.000000e+00 -1.000000e-01 1.000000e-01 0.000000e+00
Atom coordinates: 1 C 3.200818e+00 0.000000e+00 -1.889726e-01 1.693800e+00 0.000000e+00 -1.000000e-01
Atom coordinates: 2 H -7.199857e-01 2.156367e+00 0.000000e+00 -3.810000e-01 1.141100e+00 0.000000e+00
Atom coordinates: 3 H -5.066356e-01 -9.836025e-01 -1.703777e+00 -2.681000e-01 -5.205000e-01 -9.016000e-01
Atom coordinates: 4 H -6.956082e-01 -8.928956e-01 1.514804e+00 -3.681000e-01 -4.725000e-01 8.016000e-01
Atom coordinates: 5 H 3.688556e+00 9.826576e-01 -1.702076e+00 1.951900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.499584e+00 1.001555e+00 1.513104e+00 1.851900e+00 5.300000e-01 8.007000e-01
Atom coordinates: 7 H 3.310611e+00 -1.965504e+00 -1.889726e-01 1.751900e+00 -1.040100e+00 -1.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.490536e+00 8.549128e-02 -9.448631e-02 7.887578e-01 4.524004e-02 -5.000000e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Optimization conditions:
Method: BFGS
Total steps: 50
Electronic eigenstate: 0
Max gradient: 0.000450
Rms gradient: 0.000300
Initial trust radius: 0.300000
Max size of the optimization step: 0.300000
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | optimization |
method | bfgs | total_steps | 50 | electronic_state | 0 | max_gradient | 0.00045 | rms_gradient | 0.00030 |
optimization_end | geometry | c | -0.1000 | 0.1000 | 0.0000 | c | 1.6938 | 0.0000 | -0.1000 |
h | -0.381 | 1.1411 | 0.0000 | h | -0.2681 | -0.5205 | -0.9016 | h | -0.3681 |
-0.4725 | 0.8016 | h | 1.9519 | 0.5200 | -0.9007 | h | 1.8519 | 0.5300 | 0.8007 |
h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
********** DONE: Parse input ***********
********** START: Geometry optimization **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.268788e-01 0.000000e+00
SCF iter 2 6.813041e-02 3.625677e-01
SCF iter 3 3.735853e-02 2.567713e-01
SCF iter 4 2.054963e-02 1.606437e-01
SCF iter 5 1.131954e-02 9.305247e-02
SCF iter 6 9.751853e-05 5.212422e-02 on
SCF iter 7 1.927478e-05 4.457894e-04 on
SCF iter 8 7.018041e-06 1.028232e-04 on
SCF iter 9 3.005619e-06 3.499462e-05 on
SCF iter 10 9.523678e-07 1.153050e-05 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.259927e+00 -3.428464e+01
Energy of MO: 1 occ -8.922997e-01 -2.428091e+01
Energy of MO: 2 occ -5.710686e-01 -1.553969e+01
Energy of MO: 3 occ -5.495756e-01 -1.495483e+01
Energy of MO: 4 occ -4.834403e-01 -1.315518e+01
Energy of MO: 5 occ -4.681431e-01 -1.273892e+01
Energy of MO: 6 occ -4.113055e-01 -1.119228e+01
Energy of MO: 7 unocc 9.040467e-02 2.460056e+00
Energy of MO: 8 unocc 1.450769e-01 3.947774e+00
Energy of MO: 9 unocc 1.572433e-01 4.278841e+00
Energy of MO: 10 unocc 1.819101e-01 4.950066e+00
Energy of MO: 11 unocc 1.930776e-01 5.253950e+00
Energy of MO: 12 unocc 1.943505e-01 5.288589e+00
Energy of MO: 13 unocc 2.057982e-01 5.600099e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.224512e+01 -3.332094e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.142362e+01 5.829710e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01
Elapsed time(omp) for the SCF = 0.101077[s].
********** DONE: PM3/PDDG-SCF **********
========== START: BFGS step 1
Lowest eigenvalue of the augmented Hessian = -0.041555
2nd lowest eigenvalue of the augmented Hessian = 1.000000
3rd lowest eigenvalue of the augmented Hessian = 1.000000
Calculated RFO step size = 0.199742
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02
Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02
Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04
Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01
Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01
Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01
Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01
Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.264499e+00 -3.440905e+01
Energy of MO: 1 occ -8.734271e-01 -2.376735e+01
Energy of MO: 2 occ -5.712707e-01 -1.554519e+01
Energy of MO: 3 occ -5.468360e-01 -1.488028e+01
Energy of MO: 4 occ -4.681962e-01 -1.274037e+01
Energy of MO: 5 occ -4.602040e-01 -1.252289e+01
Energy of MO: 6 occ -4.367181e-01 -1.188380e+01
Energy of MO: 7 unocc 1.170424e-01 3.184912e+00
Energy of MO: 8 unocc 1.473531e-01 4.009715e+00
Energy of MO: 9 unocc 1.588574e-01 4.322765e+00
Energy of MO: 10 unocc 1.754122e-01 4.773247e+00
Energy of MO: 11 unocc 1.845414e-01 5.021668e+00
Energy of MO: 12 unocc 1.911855e-01 5.202465e+00
Energy of MO: 13 unocc 2.002868e-01 5.450124e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.227649e+01 -3.340629e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.148266e+01 5.845776e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01
actual energy change = -3.136514e-02
expected energy change = -2.077746e-02
actual/expected energy change = 1.509575
====== Optimization Logs ======
Energy difference: -3.136514e-02 [a.u.]
Max gradient: 1.235168e-01 [a.u.]
Rms gradient: 4.246652e-02 [a.u.]
========== START: BFGS step 2
Lowest eigenvalue of the augmented Hessian = -0.037153
2nd lowest eigenvalue of the augmented Hessian = 0.422547
3rd lowest eigenvalue of the augmented Hessian = 1.000000
Calculated RFO step size = 0.293261
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02
Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02
Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03
Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01
Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01
Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01
Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01
Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.286776e+00 -3.501524e+01
Energy of MO: 1 occ -8.457143e-01 -2.301324e+01
Energy of MO: 2 occ -5.741426e-01 -1.562334e+01
Energy of MO: 3 occ -5.472186e-01 -1.489069e+01
Energy of MO: 4 occ -4.998981e-01 -1.360303e+01
Energy of MO: 5 occ -4.417800e-01 -1.202154e+01
Energy of MO: 6 occ -4.223537e-01 -1.149292e+01
Energy of MO: 7 unocc 1.375516e-01 3.743000e+00
Energy of MO: 8 unocc 1.487751e-01 4.048409e+00
Energy of MO: 9 unocc 1.536232e-01 4.180332e+00
Energy of MO: 10 unocc 1.695307e-01 4.613201e+00
Energy of MO: 11 unocc 1.784247e-01 4.855221e+00
Energy of MO: 12 unocc 1.837007e-01 4.998790e+00
Energy of MO: 13 unocc 1.986203e-01 5.404778e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229451e+01 -3.345532e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.171391e+01 5.908703e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02
actual energy change = -1.802074e-02
expected energy change = -1.857656e-02
actual/expected energy change = 0.970080
====== Optimization Logs ======
Energy difference: -1.802074e-02 [a.u.]
Max gradient: 9.653856e-02 [a.u.]
Rms gradient: 2.687443e-02 [a.u.]
========== START: BFGS step 3
Lowest eigenvalue of the augmented Hessian = -0.003292
2nd lowest eigenvalue of the augmented Hessian = 0.495485
3rd lowest eigenvalue of the augmented Hessian = 1.000000
Calculated RFO step size = 0.056675
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02
Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02
Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03
Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01
Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01
Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01
Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01
Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.284867e+00 -3.496330e+01
Energy of MO: 1 occ -8.523825e-01 -2.319469e+01
Energy of MO: 2 occ -5.724612e-01 -1.557759e+01
Energy of MO: 3 occ -5.487359e-01 -1.493198e+01
Energy of MO: 4 occ -4.936554e-01 -1.343315e+01
Energy of MO: 5 occ -4.451960e-01 -1.211450e+01
Energy of MO: 6 occ -4.285238e-01 -1.166082e+01
Energy of MO: 7 unocc 1.373054e-01 3.736300e+00
Energy of MO: 8 unocc 1.498948e-01 4.078878e+00
Energy of MO: 9 unocc 1.592262e-01 4.332800e+00
Energy of MO: 10 unocc 1.714679e-01 4.665917e+00
Energy of MO: 11 unocc 1.750762e-01 4.764105e+00
Energy of MO: 12 unocc 1.864207e-01 5.072807e+00
Energy of MO: 13 unocc 1.981057e-01 5.390774e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229673e+01 -3.346137e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.170727e+01 5.906896e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02
actual energy change = -2.222913e-03
expected energy change = -1.646013e-03
actual/expected energy change = 1.350483
====== Optimization Logs ======
Energy difference: -2.222913e-03 [a.u.]
Max gradient: 3.011362e-02 [a.u.]
Rms gradient: 1.379044e-02 [a.u.]
========== START: BFGS step 4
Lowest eigenvalue of the augmented Hessian = -0.003478
2nd lowest eigenvalue of the augmented Hessian = 0.455108
3rd lowest eigenvalue of the augmented Hessian = 0.826874
Calculated RFO step size = 0.083981
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02
Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02
Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02
Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01
Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01
Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01
Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01
Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.290270e+00 -3.511031e+01
Energy of MO: 1 occ -8.580032e-01 -2.334764e+01
Energy of MO: 2 occ -5.706416e-01 -1.552807e+01
Energy of MO: 3 occ -5.527806e-01 -1.504205e+01
Energy of MO: 4 occ -4.965469e-01 -1.351184e+01
Energy of MO: 5 occ -4.442286e-01 -1.208817e+01
Energy of MO: 6 occ -4.315861e-01 -1.174415e+01
Energy of MO: 7 unocc 1.380535e-01 3.756657e+00
Energy of MO: 8 unocc 1.524091e-01 4.147296e+00
Energy of MO: 9 unocc 1.625866e-01 4.424241e+00
Energy of MO: 10 unocc 1.698114e-01 4.620841e+00
Energy of MO: 11 unocc 1.773861e-01 4.826960e+00
Energy of MO: 12 unocc 1.899711e-01 5.169418e+00
Energy of MO: 13 unocc 1.973021e-01 5.368906e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229923e+01 -3.346817e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.178571e+01 5.928241e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02
actual energy change = -2.499199e-03
expected energy change = -1.738839e-03
actual/expected energy change = 1.437281
====== Optimization Logs ======
Energy difference: -2.499199e-03 [a.u.]
Max gradient: 1.802741e-02 [a.u.]
Rms gradient: 9.797423e-03 [a.u.]
========== START: BFGS step 5
Lowest eigenvalue of the augmented Hessian = -0.002164
2nd lowest eigenvalue of the augmented Hessian = 0.236908
3rd lowest eigenvalue of the augmented Hessian = 0.838349
Calculated RFO step size = 0.089999
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02
Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02
Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02
Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01
Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01
Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01
Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01
Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297479e+00 -3.530649e+01
Energy of MO: 1 occ -8.613893e-01 -2.343978e+01
Energy of MO: 2 occ -5.689867e-01 -1.548304e+01
Energy of MO: 3 occ -5.565941e-01 -1.514582e+01
Energy of MO: 4 occ -5.036479e-01 -1.370507e+01
Energy of MO: 5 occ -4.409445e-01 -1.199881e+01
Energy of MO: 6 occ -4.319315e-01 -1.175355e+01
Energy of MO: 7 unocc 1.391189e-01 3.785649e+00
Energy of MO: 8 unocc 1.548921e-01 4.214863e+00
Energy of MO: 9 unocc 1.629424e-01 4.433925e+00
Energy of MO: 10 unocc 1.673686e-01 4.554369e+00
Energy of MO: 11 unocc 1.816904e-01 4.944088e+00
Energy of MO: 12 unocc 1.921546e-01 5.228836e+00
Energy of MO: 13 unocc 1.969902e-01 5.360418e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230056e+01 -3.347179e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.187969e+01 5.953813e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02
actual energy change = -1.329674e-03
expected energy change = -1.081790e-03
actual/expected energy change = 1.229143
====== Optimization Logs ======
Energy difference: -1.329674e-03 [a.u.]
Max gradient: 1.211386e-02 [a.u.]
Rms gradient: 6.016376e-03 [a.u.]
========== START: BFGS step 6
Lowest eigenvalue of the augmented Hessian = -0.000624
2nd lowest eigenvalue of the augmented Hessian = 0.181748
3rd lowest eigenvalue of the augmented Hessian = 0.827908
Calculated RFO step size = 0.042925
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02
Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02
Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02
Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01
Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01
Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01
Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01
Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.299492e+00 -3.536126e+01
Energy of MO: 1 occ -8.623985e-01 -2.346725e+01
Energy of MO: 2 occ -5.678892e-01 -1.545318e+01
Energy of MO: 3 occ -5.577541e-01 -1.517738e+01
Energy of MO: 4 occ -5.068042e-01 -1.379095e+01
Energy of MO: 5 occ -4.391161e-01 -1.194905e+01
Energy of MO: 6 occ -4.318715e-01 -1.175192e+01
Energy of MO: 7 unocc 1.393550e-01 3.792074e+00
Energy of MO: 8 unocc 1.558551e-01 4.241067e+00
Energy of MO: 9 unocc 1.626698e-01 4.426506e+00
Energy of MO: 10 unocc 1.662721e-01 4.524530e+00
Energy of MO: 11 unocc 1.833970e-01 4.990526e+00
Energy of MO: 12 unocc 1.926963e-01 5.243576e+00
Energy of MO: 13 unocc 1.966886e-01 5.352213e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230105e+01 -3.347314e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.190480e+01 5.960647e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02
actual energy change = -4.952496e-04
expected energy change = -3.120352e-04
actual/expected energy change = 1.587160
====== Optimization Logs ======
Energy difference: -4.952496e-04 [a.u.]
Max gradient: 1.183922e-02 [a.u.]
Rms gradient: 5.151528e-03 [a.u.]
========== START: BFGS step 7
Lowest eigenvalue of the augmented Hessian = -0.001114
2nd lowest eigenvalue of the augmented Hessian = 0.107925
3rd lowest eigenvalue of the augmented Hessian = 0.698604
Calculated RFO step size = 0.084289
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02
Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02
Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02
Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01
Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01
Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01
Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01
Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.299870e+00 -3.537154e+01
Energy of MO: 1 occ -8.650783e-01 -2.354017e+01
Energy of MO: 2 occ -5.648962e-01 -1.537173e+01
Energy of MO: 3 occ -5.589643e-01 -1.521031e+01
Energy of MO: 4 occ -5.100207e-01 -1.387848e+01
Energy of MO: 5 occ -4.367242e-01 -1.188397e+01
Energy of MO: 6 occ -4.329362e-01 -1.178089e+01
Energy of MO: 7 unocc 1.390827e-01 3.784663e+00
Energy of MO: 8 unocc 1.572214e-01 4.278246e+00
Energy of MO: 9 unocc 1.628014e-01 4.430086e+00
Energy of MO: 10 unocc 1.649215e-01 4.487778e+00
Energy of MO: 11 unocc 1.852703e-01 5.041502e+00
Energy of MO: 12 unocc 1.935667e-01 5.267261e+00
Energy of MO: 13 unocc 1.957928e-01 5.327836e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230182e+01 -3.347523e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.191105e+01 5.962348e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02
actual energy change = -7.687431e-04
expected energy change = -5.570941e-04
actual/expected energy change = 1.379916
====== Optimization Logs ======
Energy difference: -7.687431e-04 [a.u.]
Max gradient: 1.029066e-02 [a.u.]
Rms gradient: 4.923371e-03 [a.u.]
========== START: BFGS step 8
Lowest eigenvalue of the augmented Hessian = -0.000640
2nd lowest eigenvalue of the augmented Hessian = 0.081464
3rd lowest eigenvalue of the augmented Hessian = 0.581060
Calculated RFO step size = 0.065397
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02
Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02
Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02
Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01
Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01
Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01
Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01
Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.297054e+00 -3.529492e+01
Energy of MO: 1 occ -8.674527e-01 -2.360478e+01
Energy of MO: 2 occ -5.619087e-01 -1.529044e+01
Energy of MO: 3 occ -5.589446e-01 -1.520978e+01
Energy of MO: 4 occ -5.100176e-01 -1.387840e+01
Energy of MO: 5 occ -4.359994e-01 -1.186424e+01
Energy of MO: 6 occ -4.344693e-01 -1.182261e+01
Energy of MO: 7 unocc 1.382722e-01 3.762609e+00
Energy of MO: 8 unocc 1.577435e-01 4.292455e+00
Energy of MO: 9 unocc 1.632566e-01 4.442475e+00
Energy of MO: 10 unocc 1.645365e-01 4.477303e+00
Energy of MO: 11 unocc 1.855372e-01 5.048766e+00
Energy of MO: 12 unocc 1.939120e-01 5.276657e+00
Energy of MO: 13 unocc 1.949421e-01 5.304686e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230226e+01 -3.347643e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.187781e+01 5.953303e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02
actual energy change = -4.400268e-04
expected energy change = -3.200113e-04
actual/expected energy change = 1.375035
====== Optimization Logs ======
Energy difference: -4.400268e-04 [a.u.]
Max gradient: 1.108484e-02 [a.u.]
Rms gradient: 4.301842e-03 [a.u.]
========== START: BFGS step 9
Lowest eigenvalue of the augmented Hessian = -0.000319
2nd lowest eigenvalue of the augmented Hessian = 0.073679
3rd lowest eigenvalue of the augmented Hessian = 0.473282
Calculated RFO step size = 0.040350
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02
Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02
Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02
Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01
Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01
Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01
Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01
Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.293208e+00 -3.519026e+01
Energy of MO: 1 occ -8.686820e-01 -2.363823e+01
Energy of MO: 2 occ -5.597360e-01 -1.523131e+01
Energy of MO: 3 occ -5.582513e-01 -1.519091e+01
Energy of MO: 4 occ -5.084849e-01 -1.383669e+01
Energy of MO: 5 occ -4.365182e-01 -1.187836e+01
Energy of MO: 6 occ -4.353309e-01 -1.184605e+01
Energy of MO: 7 unocc 1.374229e-01 3.739497e+00
Energy of MO: 8 unocc 1.576362e-01 4.289533e+00
Energy of MO: 9 unocc 1.636189e-01 4.452333e+00
Energy of MO: 10 unocc 1.646008e-01 4.479051e+00
Energy of MO: 11 unocc 1.849346e-01 5.032366e+00
Energy of MO: 12 unocc 1.936462e-01 5.269423e+00
Energy of MO: 13 unocc 1.944621e-01 5.291627e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230247e+01 -3.347700e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.183052e+01 5.940434e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02
actual energy change = -2.107817e-04
expected energy change = -1.595973e-04
actual/expected energy change = 1.320710
====== Optimization Logs ======
Energy difference: -2.107817e-04 [a.u.]
Max gradient: 8.945952e-03 [a.u.]
Rms gradient: 3.004880e-03 [a.u.]
========== START: BFGS step 10
Lowest eigenvalue of the augmented Hessian = -0.000117
2nd lowest eigenvalue of the augmented Hessian = 0.074850
3rd lowest eigenvalue of the augmented Hessian = 0.382434
Calculated RFO step size = 0.018772
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02
Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02
Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02
Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01
Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01
Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01
Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01
Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.290562e+00 -3.511826e+01
Energy of MO: 1 occ -8.688753e-01 -2.364349e+01
Energy of MO: 2 occ -5.586223e-01 -1.520101e+01
Energy of MO: 3 occ -5.577097e-01 -1.517617e+01
Energy of MO: 4 occ -5.071745e-01 -1.380103e+01
Energy of MO: 5 occ -4.369406e-01 -1.188985e+01
Energy of MO: 6 occ -4.357386e-01 -1.185714e+01
Energy of MO: 7 unocc 1.369320e-01 3.726139e+00
Energy of MO: 8 unocc 1.573426e-01 4.281543e+00
Energy of MO: 9 unocc 1.638798e-01 4.459432e+00
Energy of MO: 10 unocc 1.645675e-01 4.478145e+00
Energy of MO: 11 unocc 1.843091e-01 5.015346e+00
Energy of MO: 12 unocc 1.934167e-01 5.263180e+00
Energy of MO: 13 unocc 1.941210e-01 5.282344e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230255e+01 -3.347721e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.179718e+01 5.931362e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02
actual energy change = -7.789505e-05
expected energy change = -5.837057e-05
actual/expected energy change = 1.334492
====== Optimization Logs ======
Energy difference: -7.789505e-05 [a.u.]
Max gradient: 3.914513e-03 [a.u.]
Rms gradient: 1.806713e-03 [a.u.]
========== START: BFGS step 11
Lowest eigenvalue of the augmented Hessian = -0.000045
2nd lowest eigenvalue of the augmented Hessian = 0.076116
3rd lowest eigenvalue of the augmented Hessian = 0.309755
Calculated RFO step size = 0.010569
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02
Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02
Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02
Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01
Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01
Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01
Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01
Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289235e+00 -3.508216e+01
Energy of MO: 1 occ -8.687101e-01 -2.363899e+01
Energy of MO: 2 occ -5.580299e-01 -1.518489e+01
Energy of MO: 3 occ -5.575079e-01 -1.517068e+01
Energy of MO: 4 occ -5.066082e-01 -1.378562e+01
Energy of MO: 5 occ -4.369574e-01 -1.189031e+01
Energy of MO: 6 occ -4.359078e-01 -1.186175e+01
Energy of MO: 7 unocc 1.367227e-01 3.720444e+00
Energy of MO: 8 unocc 1.571394e-01 4.276014e+00
Energy of MO: 9 unocc 1.640182e-01 4.463199e+00
Energy of MO: 10 unocc 1.643550e-01 4.472362e+00
Energy of MO: 11 unocc 1.840164e-01 5.007380e+00
Energy of MO: 12 unocc 1.933502e-01 5.261369e+00
Energy of MO: 13 unocc 1.938362e-01 5.274594e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230258e+01 -3.347730e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177998e+01 5.926680e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02
actual energy change = -3.013499e-05
expected energy change = -2.239544e-05
actual/expected energy change = 1.345586
====== Optimization Logs ======
Energy difference: -3.013499e-05 [a.u.]
Max gradient: 2.348107e-03 [a.u.]
Rms gradient: 1.224477e-03 [a.u.]
========== START: BFGS step 12
Lowest eigenvalue of the augmented Hessian = -0.000022
2nd lowest eigenvalue of the augmented Hessian = 0.075118
3rd lowest eigenvalue of the augmented Hessian = 0.260063
Calculated RFO step size = 0.007479
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02
Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02
Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02
Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01
Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01
Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01
Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01
Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288715e+00 -3.506801e+01
Energy of MO: 1 occ -8.685434e-01 -2.363446e+01
Energy of MO: 2 occ -5.577130e-01 -1.517627e+01
Energy of MO: 3 occ -5.574512e-01 -1.516914e+01
Energy of MO: 4 occ -5.065778e-01 -1.378479e+01
Energy of MO: 5 occ -4.368090e-01 -1.188627e+01
Energy of MO: 6 occ -4.358907e-01 -1.186128e+01
Energy of MO: 7 unocc 1.366528e-01 3.718543e+00
Energy of MO: 8 unocc 1.570582e-01 4.273804e+00
Energy of MO: 9 unocc 1.640452e-01 4.463934e+00
Energy of MO: 10 unocc 1.640953e-01 4.465295e+00
Energy of MO: 11 unocc 1.839992e-01 5.006914e+00
Energy of MO: 12 unocc 1.933011e-01 5.260033e+00
Energy of MO: 13 unocc 1.936848e-01 5.270473e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230260e+01 -3.347734e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177290e+01 5.924756e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02
actual energy change = -1.590690e-05
expected energy change = -1.084130e-05
actual/expected energy change = 1.467251
====== Optimization Logs ======
Energy difference: -1.590690e-05 [a.u.]
Max gradient: 2.466850e-03 [a.u.]
Rms gradient: 9.633209e-04 [a.u.]
========== START: BFGS step 13
Lowest eigenvalue of the augmented Hessian = -0.000022
2nd lowest eigenvalue of the augmented Hessian = 0.070972
3rd lowest eigenvalue of the augmented Hessian = 0.206116
Calculated RFO step size = 0.009318
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02
Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02
Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02
Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01
Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01
Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01
Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01
Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288464e+00 -3.506118e+01
Energy of MO: 1 occ -8.684517e-01 -2.363196e+01
Energy of MO: 2 occ -5.575810e-01 -1.517267e+01
Energy of MO: 3 occ -5.572872e-01 -1.516468e+01
Energy of MO: 4 occ -5.068072e-01 -1.379104e+01
Energy of MO: 5 occ -4.365967e-01 -1.188050e+01
Energy of MO: 6 occ -4.357839e-01 -1.185838e+01
Energy of MO: 7 unocc 1.366178e-01 3.717588e+00
Energy of MO: 8 unocc 1.570461e-01 4.273476e+00
Energy of MO: 9 unocc 1.637883e-01 4.456943e+00
Energy of MO: 10 unocc 1.640306e-01 4.463535e+00
Energy of MO: 11 unocc 1.841284e-01 5.010430e+00
Energy of MO: 12 unocc 1.932001e-01 5.257286e+00
Energy of MO: 13 unocc 1.936279e-01 5.268926e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230261e+01 -3.347738e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176925e+01 5.923761e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02
actual energy change = -1.578546e-05
expected energy change = -1.081302e-05
actual/expected energy change = 1.459857
====== Optimization Logs ======
Energy difference: -1.578546e-05 [a.u.]
Max gradient: 2.510158e-03 [a.u.]
Rms gradient: 8.512001e-04 [a.u.]
========== START: BFGS step 14
Lowest eigenvalue of the augmented Hessian = -0.000021
2nd lowest eigenvalue of the augmented Hessian = 0.062882
3rd lowest eigenvalue of the augmented Hessian = 0.164596
Calculated RFO step size = 0.011127
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02
Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02
Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02
Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01
Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01
Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01
Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01
Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288445e+00 -3.506066e+01
Energy of MO: 1 occ -8.685335e-01 -2.363419e+01
Energy of MO: 2 occ -5.575749e-01 -1.517251e+01
Energy of MO: 3 occ -5.570860e-01 -1.515920e+01
Energy of MO: 4 occ -5.071503e-01 -1.380037e+01
Energy of MO: 5 occ -4.364012e-01 -1.187518e+01
Energy of MO: 6 occ -4.356919e-01 -1.185588e+01
Energy of MO: 7 unocc 1.365995e-01 3.717090e+00
Energy of MO: 8 unocc 1.571082e-01 4.275166e+00
Energy of MO: 9 unocc 1.635773e-01 4.451199e+00
Energy of MO: 10 unocc 1.639795e-01 4.462144e+00
Energy of MO: 11 unocc 1.843315e-01 5.015955e+00
Energy of MO: 12 unocc 1.931387e-01 5.255613e+00
Energy of MO: 13 unocc 1.936136e-01 5.268536e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230263e+01 -3.347742e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.176880e+01 5.923639e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02
actual energy change = -1.521316e-05
expected energy change = -1.049904e-05
actual/expected energy change = 1.449004
====== Optimization Logs ======
Energy difference: -1.521316e-05 [a.u.]
Max gradient: 2.162986e-03 [a.u.]
Rms gradient: 8.142333e-04 [a.u.]
========== START: BFGS step 15
Lowest eigenvalue of the augmented Hessian = -0.000018
2nd lowest eigenvalue of the augmented Hessian = 0.054876
3rd lowest eigenvalue of the augmented Hessian = 0.142142
Calculated RFO step size = 0.011244
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02
Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02
Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02
Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01
Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01
Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01
Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01
Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288603e+00 -3.506495e+01
Energy of MO: 1 occ -8.688027e-01 -2.364151e+01
Energy of MO: 2 occ -5.575580e-01 -1.517205e+01
Energy of MO: 3 occ -5.570214e-01 -1.515745e+01
Energy of MO: 4 occ -5.074289e-01 -1.380795e+01
Energy of MO: 5 occ -4.362733e-01 -1.187170e+01
Energy of MO: 6 occ -4.357316e-01 -1.185696e+01
Energy of MO: 7 unocc 1.365898e-01 3.716827e+00
Energy of MO: 8 unocc 1.572252e-01 4.278349e+00
Energy of MO: 9 unocc 1.635549e-01 4.450592e+00
Energy of MO: 10 unocc 1.639305e-01 4.460812e+00
Energy of MO: 11 unocc 1.845104e-01 5.020823e+00
Energy of MO: 12 unocc 1.931980e-01 5.257228e+00
Energy of MO: 13 unocc 1.935881e-01 5.267841e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230264e+01 -3.347746e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177103e+01 5.924245e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02
actual energy change = -1.272556e-05
expected energy change = -9.130683e-06
actual/expected energy change = 1.393714
====== Optimization Logs ======
Energy difference: -1.272556e-05 [a.u.]
Max gradient: 1.710260e-03 [a.u.]
Rms gradient: 7.745775e-04 [a.u.]
========== START: BFGS step 16
Lowest eigenvalue of the augmented Hessian = -0.000011
2nd lowest eigenvalue of the augmented Hessian = 0.052172
3rd lowest eigenvalue of the augmented Hessian = 0.132414
Calculated RFO step size = 0.007703
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02
Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02
Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02
Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01
Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01
Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01
Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01
Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288808e+00 -3.507054e+01
Energy of MO: 1 occ -8.691054e-01 -2.364975e+01
Energy of MO: 2 occ -5.575238e-01 -1.517111e+01
Energy of MO: 3 occ -5.571049e-01 -1.515972e+01
Energy of MO: 4 occ -5.075011e-01 -1.380992e+01
Energy of MO: 5 occ -4.362409e-01 -1.187081e+01
Energy of MO: 6 occ -4.359060e-01 -1.186170e+01
Energy of MO: 7 unocc 1.365900e-01 3.716832e+00
Energy of MO: 8 unocc 1.573313e-01 4.281237e+00
Energy of MO: 9 unocc 1.637004e-01 4.454549e+00
Energy of MO: 10 unocc 1.639150e-01 4.460391e+00
Energy of MO: 11 unocc 1.845758e-01 5.022603e+00
Energy of MO: 12 unocc 1.933400e-01 5.261090e+00
Energy of MO: 13 unocc 1.935517e-01 5.266851e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347748e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177412e+01 5.925088e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02
actual energy change = -7.530672e-06
expected energy change = -5.539577e-06
actual/expected energy change = 1.359431
====== Optimization Logs ======
Energy difference: -7.530672e-06 [a.u.]
Max gradient: 1.492191e-03 [a.u.]
Rms gradient: 6.115859e-04 [a.u.]
========== START: BFGS step 17
Lowest eigenvalue of the augmented Hessian = -0.000005
2nd lowest eigenvalue of the augmented Hessian = 0.053109
3rd lowest eigenvalue of the augmented Hessian = 0.127049
Calculated RFO step size = 0.004389
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02
Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02
Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02
Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01
Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01
Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01
Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01
Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.288949e+00 -3.507435e+01
Energy of MO: 1 occ -8.692860e-01 -2.365466e+01
Energy of MO: 2 occ -5.574998e-01 -1.517046e+01
Energy of MO: 3 occ -5.572225e-01 -1.516292e+01
Energy of MO: 4 occ -5.074411e-01 -1.380829e+01
Energy of MO: 5 occ -4.362582e-01 -1.187128e+01
Energy of MO: 6 occ -4.360813e-01 -1.186647e+01
Energy of MO: 7 unocc 1.365980e-01 3.717050e+00
Energy of MO: 8 unocc 1.573843e-01 4.282679e+00
Energy of MO: 9 unocc 1.638556e-01 4.458775e+00
Energy of MO: 10 unocc 1.639296e-01 4.460788e+00
Energy of MO: 11 unocc 1.845579e-01 5.022117e+00
Energy of MO: 12 unocc 1.934579e-01 5.264300e+00
Energy of MO: 13 unocc 1.935260e-01 5.266153e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347749e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177630e+01 5.925681e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02
actual energy change = -3.787475e-06
expected energy change = -2.735251e-06
actual/expected energy change = 1.384690
====== Optimization Logs ======
Energy difference: -3.787475e-06 [a.u.]
Max gradient: 1.182928e-03 [a.u.]
Rms gradient: 3.801578e-04 [a.u.]
========== START: BFGS step 18
Lowest eigenvalue of the augmented Hessian = -0.000003
2nd lowest eigenvalue of the augmented Hessian = 0.053532
3rd lowest eigenvalue of the augmented Hessian = 0.120284
Calculated RFO step size = 0.003518
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02
Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02
Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02
Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01
Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01
Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01
Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01
Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289023e+00 -3.507639e+01
Energy of MO: 1 occ -8.693445e-01 -2.365626e+01
Energy of MO: 2 occ -5.574976e-01 -1.517040e+01
Energy of MO: 3 occ -5.573083e-01 -1.516525e+01
Energy of MO: 4 occ -5.073630e-01 -1.380616e+01
Energy of MO: 5 occ -4.362798e-01 -1.187187e+01
Energy of MO: 6 occ -4.361895e-01 -1.186942e+01
Energy of MO: 7 unocc 1.366099e-01 3.717374e+00
Energy of MO: 8 unocc 1.573974e-01 4.283035e+00
Energy of MO: 9 unocc 1.639165e-01 4.460432e+00
Energy of MO: 10 unocc 1.639839e-01 4.462265e+00
Energy of MO: 11 unocc 1.845198e-01 5.021080e+00
Energy of MO: 12 unocc 1.934956e-01 5.265326e+00
Energy of MO: 13 unocc 1.935410e-01 5.266560e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230265e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177745e+01 5.925994e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02
actual energy change = -2.404721e-06
expected energy change = -1.674613e-06
actual/expected energy change = 1.435986
====== Optimization Logs ======
Energy difference: -2.404721e-06 [a.u.]
Max gradient: 6.399565e-04 [a.u.]
Rms gradient: 2.601308e-04 [a.u.]
========== START: BFGS step 19
Lowest eigenvalue of the augmented Hessian = -0.000003
2nd lowest eigenvalue of the augmented Hessian = 0.052582
3rd lowest eigenvalue of the augmented Hessian = 0.108102
Calculated RFO step size = 0.003780
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02
Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02
Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02
Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01
Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01
Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01
Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01
Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289055e+00 -3.507726e+01
Energy of MO: 1 occ -8.693112e-01 -2.365535e+01
Energy of MO: 2 occ -5.575111e-01 -1.517077e+01
Energy of MO: 3 occ -5.573575e-01 -1.516659e+01
Energy of MO: 4 occ -5.073095e-01 -1.380471e+01
Energy of MO: 5 occ -4.362862e-01 -1.187205e+01
Energy of MO: 6 occ -4.362286e-01 -1.187048e+01
Energy of MO: 7 unocc 1.366243e-01 3.717766e+00
Energy of MO: 8 unocc 1.573855e-01 4.282712e+00
Energy of MO: 9 unocc 1.639192e-01 4.460504e+00
Energy of MO: 10 unocc 1.640254e-01 4.463393e+00
Energy of MO: 11 unocc 1.844875e-01 5.020199e+00
Energy of MO: 12 unocc 1.934899e-01 5.265170e+00
Energy of MO: 13 unocc 1.935628e-01 5.267153e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177788e+01 5.926111e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02
actual energy change = -1.972818e-06
expected energy change = -1.382747e-06
actual/expected energy change = 1.426738
====== Optimization Logs ======
Energy difference: -1.972818e-06 [a.u.]
Max gradient: 5.021458e-04 [a.u.]
Rms gradient: 2.523271e-04 [a.u.]
========== START: BFGS step 20
Lowest eigenvalue of the augmented Hessian = -0.000002
2nd lowest eigenvalue of the augmented Hessian = 0.049845
3rd lowest eigenvalue of the augmented Hessian = 0.095474
Calculated RFO step size = 0.003705
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02
Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02
Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02
Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01
Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01
Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01
Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01
Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289050e+00 -3.507713e+01
Energy of MO: 1 occ -8.692141e-01 -2.365271e+01
Energy of MO: 2 occ -5.575229e-01 -1.517109e+01
Energy of MO: 3 occ -5.573770e-01 -1.516712e+01
Energy of MO: 4 occ -5.072965e-01 -1.380435e+01
Energy of MO: 5 occ -4.362630e-01 -1.187142e+01
Energy of MO: 6 occ -4.362130e-01 -1.187005e+01
Energy of MO: 7 unocc 1.366380e-01 3.718140e+00
Energy of MO: 8 unocc 1.573580e-01 4.281963e+00
Energy of MO: 9 unocc 1.638992e-01 4.459960e+00
Energy of MO: 10 unocc 1.640181e-01 4.463196e+00
Energy of MO: 11 unocc 1.844722e-01 5.019783e+00
Energy of MO: 12 unocc 1.934808e-01 5.264922e+00
Energy of MO: 13 unocc 1.935548e-01 5.266935e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347750e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177769e+01 5.926059e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02
actual energy change = -1.505934e-06
expected energy change = -1.069897e-06
actual/expected energy change = 1.407551
====== Optimization Logs ======
Energy difference: -1.505934e-06 [a.u.]
Max gradient: 5.193113e-04 [a.u.]
Rms gradient: 2.500944e-04 [a.u.]
========== START: BFGS step 21
Lowest eigenvalue of the augmented Hessian = -0.000001
2nd lowest eigenvalue of the augmented Hessian = 0.045903
3rd lowest eigenvalue of the augmented Hessian = 0.090581
Calculated RFO step size = 0.003058
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02
Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02
Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02
Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01
Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01
Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01
Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01
Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289026e+00 -3.507646e+01
Energy of MO: 1 occ -8.691048e-01 -2.364974e+01
Energy of MO: 2 occ -5.575278e-01 -1.517122e+01
Energy of MO: 3 occ -5.573802e-01 -1.516721e+01
Energy of MO: 4 occ -5.073049e-01 -1.380458e+01
Energy of MO: 5 occ -4.362324e-01 -1.187058e+01
Energy of MO: 6 occ -4.361719e-01 -1.186894e+01
Energy of MO: 7 unocc 1.366484e-01 3.718423e+00
Energy of MO: 8 unocc 1.573277e-01 4.281138e+00
Energy of MO: 9 unocc 1.638718e-01 4.459214e+00
Energy of MO: 10 unocc 1.639890e-01 4.462404e+00
Energy of MO: 11 unocc 1.844678e-01 5.019665e+00
Energy of MO: 12 unocc 1.934671e-01 5.264550e+00
Energy of MO: 13 unocc 1.935376e-01 5.266469e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177720e+01 5.925926e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02
actual energy change = -1.011309e-06
expected energy change = -7.265312e-07
actual/expected energy change = 1.391970
====== Optimization Logs ======
Energy difference: -1.011309e-06 [a.u.]
Max gradient: 4.522702e-04 [a.u.]
Rms gradient: 2.104509e-04 [a.u.]
========== START: BFGS step 22
Lowest eigenvalue of the augmented Hessian = -0.000001
2nd lowest eigenvalue of the augmented Hessian = 0.043287
3rd lowest eigenvalue of the augmented Hessian = 0.089778
Calculated RFO step size = 0.002218
Trust radius is 0.300000
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02
Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02
Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02
Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01
Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01
Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01
Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01
Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.289005e+00 -3.507588e+01
Energy of MO: 1 occ -8.690247e-01 -2.364755e+01
Energy of MO: 2 occ -5.575282e-01 -1.517124e+01
Energy of MO: 3 occ -5.573856e-01 -1.516735e+01
Energy of MO: 4 occ -5.073051e-01 -1.380458e+01
Energy of MO: 5 occ -4.362141e-01 -1.187008e+01
Energy of MO: 6 occ -4.361427e-01 -1.186814e+01
Energy of MO: 7 unocc 1.366557e-01 3.718622e+00
Energy of MO: 8 unocc 1.573044e-01 4.280505e+00
Energy of MO: 9 unocc 1.638606e-01 4.458909e+00
Energy of MO: 10 unocc 1.639624e-01 4.461679e+00
Energy of MO: 11 unocc 1.844616e-01 5.019494e+00
Energy of MO: 12 unocc 1.934591e-01 5.264332e+00
Energy of MO: 13 unocc 1.935232e-01 5.266075e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.230266e+01 -3.347751e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.177680e+01 5.925818e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02
actual energy change = -6.340346e-07
expected energy change = -4.515859e-07
actual/expected energy change = 1.404018
====== Optimization Logs ======
Energy difference: -6.340346e-07 [a.u.]
Max gradient: 3.002884e-04 [a.u.]
Rms gradient: 1.551034e-04 [a.u.]
Geometry otimization met convergence criterion(^^b
********** DONE: Geometry optimization **********
Summary for memory usage:
Max Heap: 0.220496[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 12.76[s]. <<<<<
>>>>> Elapsed time: 13[s]. <<<<<
>>>>> Elapsed time(OMP): 12.916[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/h2o_zindos_directCIS_singlet.dat 0000644 0001750 0001750 00000022637 12423226372 021263 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:6 <<<<<
********** START: Parse input **********
Total number of atoms: 3
Total number of valence AOs: 6
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 O 1.642686e+00 1.436192e+00 3.800050e-02 8.692720e-01 7.600000e-01 2.010900e-02
Atom coordinates: 1 H 3.456823e+00 1.451179e+00 4.744913e-02 1.829272e+00 7.679310e-01 2.510900e-02
Atom coordinates: 2 H 1.037116e+00 3.161261e+00 2.855187e-02 5.488180e-01 1.672867e+00 1.510900e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.710304e+00 1.533547e+00 3.800050e-02 9.050541e-01 8.115179e-01 2.010900e-02
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.710284e+00 1.533517e+00 3.800050e-02 9.050433e-01 8.115024e-01 2.010900e-02
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 2
Number of excited states: 8
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 4 | active_vir | 2 | nstates | 8 | cis_end | geometry |
o | 0.869272 | 0.760000 | 0.020109 | h | 1.829272 | 0.767931 | 0.025109 | h | 0.548818 |
1.672867 | 0.015109 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.666667e-01 0.000000e+00
SCF iter 1 3.034116e-01 0.000000e+00
SCF iter 2 8.621697e-03 6.622764e-01
SCF iter 3 1.514225e-03 2.159854e-02
SCF iter 4 2.807123e-04 3.811185e-03
SCF iter 5 5.218772e-05 7.187057e-04
SCF iter 6 1.054579e-07 1.391791e-04 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.497693e+00 -4.075463e+01
Energy of MO: 1 occ -7.599206e-01 -2.067866e+01
Energy of MO: 2 occ -5.640827e-01 -1.534959e+01
Energy of MO: 3 occ -5.072245e-01 -1.380239e+01
Energy of MO: 4 unocc 2.129374e-01 5.794368e+00
Energy of MO: 5 unocc 2.810235e-01 7.647101e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.045092e+01 -2.843863e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 6.926433e+00 1.884793e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01
Elapsed time(omp) for the SCF = 0.020332[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.000411[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4)
Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5)
Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4)
Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5)
Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4)
Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5)
Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4)
Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01
Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01
Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01
Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01
Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01
Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01
Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01
Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00
Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00
Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00
Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00
Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00
Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00
Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00
Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00
Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00
Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01
Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02
Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00
Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00
Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00
Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00
Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00
Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00
Elapsed time(omp) for the CIS = 0.002594[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.019012[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0287461[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_mndo_davidsonCIS_singlet_force.in 0000644 0001750 0001750 00000001462 12423226372 022326 0 ustar mbanck mbanck THEORY
mndo
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/ch4_pm3_directCIS_singlet.in 0000644 0001750 0001750 00000000755 12423226372 020275 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 4
active_vir 4
nstates 16
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_directCIS_singlet.dat 0000644 0001750 0001750 00000100732 12423226372 020517 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/15(Fri.) 19:9:14 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Mulliken population of excited states: 3
Mulliken population of excited states: 20
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 | mulliken | 3 |
mulliken | 100 | mulliken | 20 | unpaired_electron_population | yes | cis_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.043375[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.051392[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8)
Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7)
Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10)
Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12)
Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13)
Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9)
Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7)
Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11)
Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11)
Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9)
Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8)
Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12)
Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12)
Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13)
Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8)
Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9)
Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10)
Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12)
Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13)
Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11)
Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7)
Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7)
Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8)
Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9)
Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8)
Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9)
Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10)
Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10)
Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12)
Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11)
Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11)
Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12)
Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13)
Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13)
Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7)
Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8)
Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9)
Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10)
Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12)
Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11)
Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13)
Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7)
Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8)
Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9)
Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10)
Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11)
Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12)
Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01
Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01
Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01
Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01
Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01
Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02
Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01
Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01
Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02
Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01
Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01
Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01
Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02
Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01
Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01
Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01
Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01
Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01
Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01
Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01
Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01
Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01
Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01
Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01
Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01
Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01
Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01
Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01
Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01
Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02
Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01
Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02
Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02
Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02
Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02
Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01
Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01
Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01
Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01
Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01
Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02
Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02
Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01
Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01
Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01
Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01
Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01
Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01
Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01
Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02
Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01
Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01
Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01
Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01
Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01
Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01
Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01
Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02
Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01
Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01
Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01
Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01
Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01
Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01
Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01
Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01
Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01
Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02
Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01
Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01
Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01
Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01
Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01
Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01
Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01
Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01
Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01
Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01
Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01
Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02
Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02
Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02
Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02
Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01
Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01
Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01
Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01
Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01
Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02
Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02
Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01
Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01
Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01
Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01
Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01
Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01
Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01
Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00
Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00
Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01
Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02
Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02
Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01
Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00
Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00
Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00
Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01
Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01
Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02
Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02
Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03
Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00
Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00
Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01
Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02
Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02
Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00
Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02
Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02
Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02
Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01
Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03
Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01
Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00
Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00
Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01
Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01
Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02
Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01
Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01
Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01
Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01
Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02
Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01
Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00
Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02
Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02
Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01
Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00
Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01
Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01
Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02
Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00
Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02
Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01
Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02
Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02
Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02
Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02
Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01
Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02
Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02
Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02
Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01
Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02
Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02
Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02
Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02
Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02
Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02
| k-th eigenstate | i-th atom | atom type | Unpaired electron population[a.u.]|
Unpaired electron population: 3 0 C 1.004204e+00
Unpaired electron population: 3 1 C 1.265832e+00
Unpaired electron population: 3 2 H 2.440941e-01
Unpaired electron population: 3 3 H 3.361990e-01
Unpaired electron population: 3 4 H 2.099696e-01
Unpaired electron population: 3 5 H 3.263558e-01
Unpaired electron population: 3 6 H 4.841367e-01
Unpaired electron population: 3 7 H 2.469540e-01
Unpaired electron population: 20 0 C 7.356056e-01
Unpaired electron population: 20 1 C 5.615854e-01
Unpaired electron population: 20 2 H 2.741914e-01
Unpaired electron population: 20 3 H 1.371743e-01
Unpaired electron population: 20 4 H 1.535948e-01
Unpaired electron population: 20 5 H 1.006008e-01
Unpaired electron population: 20 6 H 1.013331e-01
Unpaired electron population: 20 7 H 2.323780e-01
Elapsed time(omp) for the CIS = 0.072443[s].
********** DONE: PM3-CIS **********
Summary for memory usage:
Max Heap: 0.266276[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.13[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.123206[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_force.dat 0000644 0001750 0001750 00000104173 12423226372 017121 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:29 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
MD conditions:
Electronic eigenstate: 0
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 0 | dt | 0.05 | md_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330623e-01 0.000000e+00
SCF iter 2 7.094566e-02 3.770471e-01
SCF iter 3 3.809637e-02 2.647375e-01
SCF iter 4 2.039204e-02 1.598982e-01
SCF iter 5 1.088625e-02 8.769416e-02
SCF iter 6 4.432294e-05 4.687882e-02 on
SCF iter 7 1.298476e-05 2.256345e-04 on
SCF iter 8 4.134800e-06 7.632600e-05 on
SCF iter 9 1.530547e-06 2.296559e-05 on
SCF iter 10 2.618402e-07 6.763177e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296600e+00 -3.528257e+01
Energy of MO: 1 occ -8.489860e-01 -2.310227e+01
Energy of MO: 2 occ -5.677530e-01 -1.544947e+01
Energy of MO: 3 occ -5.624206e-01 -1.530436e+01
Energy of MO: 4 occ -4.997217e-01 -1.359823e+01
Energy of MO: 5 occ -4.381053e-01 -1.192155e+01
Energy of MO: 6 occ -4.317509e-01 -1.174863e+01
Energy of MO: 7 unocc 1.407288e-01 3.829457e+00
Energy of MO: 8 unocc 1.509286e-01 4.107010e+00
Energy of MO: 9 unocc 1.615462e-01 4.395930e+00
Energy of MO: 10 unocc 1.659177e-01 4.514887e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903692e-01 5.180251e+00
Energy of MO: 13 unocc 1.963613e-01 5.343305e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185255e+01 5.946430e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
Elapsed time(omp) for the SCF = 0.048653[s].
********** DONE: PM3/PDDG-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185255e+01 5.946430e+02
Electronic
(inc. core rep.): -1.229907e+01 -3.346774e+02
Total: -1.229907e+01 -3.346774e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.952363e-07 0.000000e+00
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296602e+00 -3.528261e+01
Energy of MO: 1 occ -8.489886e-01 -2.310234e+01
Energy of MO: 2 occ -5.677525e-01 -1.544946e+01
Energy of MO: 3 occ -5.624214e-01 -1.530439e+01
Energy of MO: 4 occ -4.997224e-01 -1.359825e+01
Energy of MO: 5 occ -4.381054e-01 -1.192155e+01
Energy of MO: 6 occ -4.317522e-01 -1.174867e+01
Energy of MO: 7 unocc 1.407289e-01 3.829458e+00
Energy of MO: 8 unocc 1.509298e-01 4.107043e+00
Energy of MO: 9 unocc 1.615477e-01 4.395972e+00
Energy of MO: 10 unocc 1.659180e-01 4.514894e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903706e-01 5.180288e+00
Energy of MO: 13 unocc 1.963608e-01 5.343293e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185258e+01 5.946437e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02
Elapsed time(omp) for the SCF = 0.092793[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.212184e-06 3.298547e-05
Core repulsion: 2.185258e+01 5.946437e+02
Electronic
(inc. core rep.): -1.229907e+01 -3.346774e+02
Total: -1.229907e+01 -3.346774e+02
Error: 1.803375e-10 4.907273e-09
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07
Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03
Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04
Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01
Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01
Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01
Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01
Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02
Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04
Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04
Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02
Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02
Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02
Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02
Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.608864e-06 0.000000e+00
SCF iter 1 4.825078e-07 5.814290e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296606e+00 -3.528273e+01
Energy of MO: 1 occ -8.489961e-01 -2.310255e+01
Energy of MO: 2 occ -5.677509e-01 -1.544941e+01
Energy of MO: 3 occ -5.624242e-01 -1.530446e+01
Energy of MO: 4 occ -4.997244e-01 -1.359830e+01
Energy of MO: 5 occ -4.381052e-01 -1.192155e+01
Energy of MO: 6 occ -4.317563e-01 -1.174878e+01
Energy of MO: 7 unocc 1.407291e-01 3.829465e+00
Energy of MO: 8 unocc 1.509333e-01 4.107138e+00
Energy of MO: 9 unocc 1.615524e-01 4.396099e+00
Energy of MO: 10 unocc 1.659185e-01 4.514909e+00
Energy of MO: 11 unocc 1.792992e-01 4.879020e+00
Energy of MO: 12 unocc 1.903746e-01 5.180398e+00
Energy of MO: 13 unocc 1.963594e-01 5.343253e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346775e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185265e+01 5.946456e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02
Elapsed time(omp) for the SCF = 0.028211[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 4.845969e-06 1.318666e-04
Core repulsion: 2.185265e+01 5.946456e+02
Electronic
(inc. core rep.): -1.229907e+01 -3.346775e+02
Total: -1.229907e+01 -3.346774e+02
Error: 7.215366e-10 1.963417e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06
Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03
Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04
Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01
Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01
Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01
Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01
Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02
Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04
Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04
Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02
Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02
Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02
Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02
Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.602211e-06 0.000000e+00
SCF iter 1 7.877919e-07 9.487582e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296614e+00 -3.528294e+01
Energy of MO: 1 occ -8.490087e-01 -2.310289e+01
Energy of MO: 2 occ -5.677482e-01 -1.544934e+01
Energy of MO: 3 occ -5.624287e-01 -1.530459e+01
Energy of MO: 4 occ -4.997278e-01 -1.359839e+01
Energy of MO: 5 occ -4.381050e-01 -1.192154e+01
Energy of MO: 6 occ -4.317629e-01 -1.174896e+01
Energy of MO: 7 unocc 1.407295e-01 3.829476e+00
Energy of MO: 8 unocc 1.509392e-01 4.107298e+00
Energy of MO: 9 unocc 1.615601e-01 4.396309e+00
Energy of MO: 10 unocc 1.659195e-01 4.514935e+00
Energy of MO: 11 unocc 1.792992e-01 4.879019e+00
Energy of MO: 12 unocc 1.903813e-01 5.180579e+00
Energy of MO: 13 unocc 1.963569e-01 5.343187e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229908e+01 -3.346777e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185277e+01 5.946488e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02
Elapsed time(omp) for the SCF = 0.029138[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.089310e-05 2.964187e-04
Core repulsion: 2.185277e+01 5.946488e+02
Electronic
(inc. core rep.): -1.229908e+01 -3.346777e+02
Total: -1.229907e+01 -3.346774e+02
Error: 1.636071e-09 4.452011e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06
Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03
Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04
Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01
Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01
Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01
Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01
Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02
Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03
Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04
Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01
Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02
Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02
Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02
Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.676530e-06 0.000000e+00
SCF iter 1 1.118747e-06 1.343228e-05
SCF iter 2 4.059277e-07 4.096500e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296624e+00 -3.528323e+01
Energy of MO: 1 occ -8.490264e-01 -2.310337e+01
Energy of MO: 2 occ -5.677443e-01 -1.544923e+01
Energy of MO: 3 occ -5.624351e-01 -1.530476e+01
Energy of MO: 4 occ -4.997326e-01 -1.359852e+01
Energy of MO: 5 occ -4.381046e-01 -1.192153e+01
Energy of MO: 6 occ -4.317724e-01 -1.174922e+01
Energy of MO: 7 unocc 1.407301e-01 3.829492e+00
Energy of MO: 8 unocc 1.509474e-01 4.107520e+00
Energy of MO: 9 unocc 1.615710e-01 4.396605e+00
Energy of MO: 10 unocc 1.659207e-01 4.514969e+00
Energy of MO: 11 unocc 1.792992e-01 4.879019e+00
Energy of MO: 12 unocc 1.903906e-01 5.180834e+00
Energy of MO: 13 unocc 1.963536e-01 5.343095e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229909e+01 -3.346779e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185293e+01 5.946532e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02
Elapsed time(omp) for the SCF = 0.028372[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.933988e-05 5.262690e-04
Core repulsion: 2.185293e+01 5.946532e+02
Electronic
(inc. core rep.): -1.229909e+01 -3.346779e+02
Total: -1.229907e+01 -3.346774e+02
Error: 2.906285e-09 7.908467e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06
Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03
Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04
Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01
Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01
Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01
Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01
Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02
Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03
Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04
Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01
Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02
Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02
Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02
Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.535217e-06 0.000000e+00
SCF iter 1 1.364841e-06 1.652388e-05
SCF iter 2 4.899507e-07 5.004641e-06
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296638e+00 -3.528360e+01
Energy of MO: 1 occ -8.490491e-01 -2.310399e+01
Energy of MO: 2 occ -5.677394e-01 -1.544910e+01
Energy of MO: 3 occ -5.624433e-01 -1.530498e+01
Energy of MO: 4 occ -4.997387e-01 -1.359869e+01
Energy of MO: 5 occ -4.381042e-01 -1.192152e+01
Energy of MO: 6 occ -4.317844e-01 -1.174955e+01
Energy of MO: 7 unocc 1.407308e-01 3.829512e+00
Energy of MO: 8 unocc 1.509579e-01 4.107805e+00
Energy of MO: 9 unocc 1.615849e-01 4.396983e+00
Energy of MO: 10 unocc 1.659224e-01 4.515013e+00
Energy of MO: 11 unocc 1.792992e-01 4.879018e+00
Energy of MO: 12 unocc 1.904026e-01 5.181161e+00
Energy of MO: 13 unocc 1.963492e-01 5.342977e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229910e+01 -3.346782e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185314e+01 5.946590e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02
Elapsed time(omp) for the SCF = 0.029060[s].
********** DONE: PM3/PDDG-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.016718e-05 8.208974e-04
Core repulsion: 2.185314e+01 5.946590e+02
Electronic
(inc. core rep.): -1.229910e+01 -3.346782e+02
Total: -1.229907e+01 -3.346774e+02
Error: 4.507811e-09 1.226648e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06
Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03
Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04
Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01
Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01
Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01
Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01
Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02
Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03
Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04
Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01
Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01
Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02
Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02
Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.214736[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 1.58[s]. <<<<<
>>>>> Elapsed time: 2[s]. <<<<<
>>>>> Elapsed time(OMP): 1.62287[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/h2s_cndo2.in 0000644 0001750 0001750 00000000500 12423226372 015167 0 ustar mbanck mbanck THEORY
cndo/2
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
S -0.559299 0.471698 0.300000
H 0.750701 0.471698 0.000000
H -0.996586 1.706558 -0.200000
GEOMETRY_END
molds-0.3.1/test/c2h6_am1_directCIS_singlet_force.dat 0000644 0001750 0001750 00000554572 12423226372 021673 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:2 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
MD conditions:
Electronic eigenstate: 1
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | am1 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | md |
total_steps | 5 | electronic_state | 1 | dt | 0.05 | md_end | cis | davidson | no |
active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.608138e-01 0.000000e+00
SCF iter 2 7.616859e-02 4.486968e-01
SCF iter 3 3.465455e-02 3.048606e-01
SCF iter 4 1.582326e-02 1.511189e-01
SCF iter 5 7.251979e-03 6.936625e-02
SCF iter 6 3.397233e-05 3.152567e-02 on
SCF iter 7 8.153662e-06 1.834498e-04 on
SCF iter 8 3.220457e-06 4.045270e-05 on
SCF iter 9 5.871948e-07 1.421681e-05 on
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235274e+00 -3.361378e+01
Energy of MO: 1 occ -8.656521e-01 -2.355578e+01
Energy of MO: 2 occ -5.571086e-01 -1.515982e+01
Energy of MO: 3 occ -5.516951e-01 -1.501251e+01
Energy of MO: 4 occ -4.786097e-01 -1.302374e+01
Energy of MO: 5 occ -4.379987e-01 -1.191865e+01
Energy of MO: 6 occ -4.317765e-01 -1.174933e+01
Energy of MO: 7 unocc 1.524682e-01 4.148904e+00
Energy of MO: 8 unocc 1.566514e-01 4.262737e+00
Energy of MO: 9 unocc 1.686441e-01 4.589075e+00
Energy of MO: 10 unocc 1.840915e-01 5.009425e+00
Energy of MO: 11 unocc 1.861133e-01 5.064440e+00
Energy of MO: 12 unocc 1.890158e-01 5.143422e+00
Energy of MO: 13 unocc 1.950754e-01 5.308314e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390661e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193282e+01 5.968271e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02
Elapsed time(omp) for the SCF = 0.035914[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.036813[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7)
Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11)
Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11)
Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12)
Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13)
Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8)
Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9)
Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9)
Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11)
Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13)
Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8)
Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10)
Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7)
Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12)
Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13)
Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7)
Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8)
Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10)
Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12)
Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9)
Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13)
Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9)
Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9)
Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7)
Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8)
Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7)
Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8)
Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10)
Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12)
Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10)
Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11)
Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12)
Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11)
Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13)
Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13)
Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7)
Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8)
Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9)
Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10)
Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12)
Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12)
Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13)
Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9)
Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7)
Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8)
Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10)
Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12)
Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11)
Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01
Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01
Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01
Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01
Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01
Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01
Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01
Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02
Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01
Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01
Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02
Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01
Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02
Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02
Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01
Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02
Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01
Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01
Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01
Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01
Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01
Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02
Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01
Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01
Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01
Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01
Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01
Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02
Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01
Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02
Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01
Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01
Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01
Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01
Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01
Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02
Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01
Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01
Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01
Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01
Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01
Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01
Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02
Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01
Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01
Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01
Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01
Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01
Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01
Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02
Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02
Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01
Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01
Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01
Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02
Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01
Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02
Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01
Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01
Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01
Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01
Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02
Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02
Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01
Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02
Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01
Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01
Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01
Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01
Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01
Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01
Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01
Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01
Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01
Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01
Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01
Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02
Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01
Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01
Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01
Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01
Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01
Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01
Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01
Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01
Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01
Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01
Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01
Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01
Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01
Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01
Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01
Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01
Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01
Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01
Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01
Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01
Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01
Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00
Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00
Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00
Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01
Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01
Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00
Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00
Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00
Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00
Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01
Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00
Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01
Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01
Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02
Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02
Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01
Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01
Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01
Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02
Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01
Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02
Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02
Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02
Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02
Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02
Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02
Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02
Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00
Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01
Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00
Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01
Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01
Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01
Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00
Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00
Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02
Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02
Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02
Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01
Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01
Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02
Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00
Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00
Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01
Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01
Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02
Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01
Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00
Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02
Elapsed time(omp) for the CIS = 0.047624[s].
********** DONE: AM1-CIS **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.193282e+01 5.968271e+02
Electronic
(inc. core rep.): -1.216942e+01 -3.311495e+02
Total: -1.216942e+01 -3.311495e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.462488e-06 0.000000e+00
SCF iter 1 4.576960e-07 4.857700e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235266e+00 -3.361357e+01
Energy of MO: 1 occ -8.656442e-01 -2.355557e+01
Energy of MO: 2 occ -5.571048e-01 -1.515971e+01
Energy of MO: 3 occ -5.516919e-01 -1.501242e+01
Energy of MO: 4 occ -4.786106e-01 -1.302376e+01
Energy of MO: 5 occ -4.379944e-01 -1.191853e+01
Energy of MO: 6 occ -4.317727e-01 -1.174923e+01
Energy of MO: 7 unocc 1.524652e-01 4.148823e+00
Energy of MO: 8 unocc 1.566483e-01 4.262651e+00
Energy of MO: 9 unocc 1.686448e-01 4.589094e+00
Energy of MO: 10 unocc 1.840896e-01 5.009374e+00
Energy of MO: 11 unocc 1.861109e-01 5.064377e+00
Energy of MO: 12 unocc 1.890132e-01 5.143352e+00
Energy of MO: 13 unocc 1.950715e-01 5.308208e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246035e+01 -3.390662e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193269e+01 5.968237e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02
Elapsed time(omp) for the SCF = 0.022851[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.036676[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7)
Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11)
Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11)
Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12)
Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13)
Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8)
Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9)
Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9)
Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11)
Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13)
Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8)
Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10)
Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7)
Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12)
Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13)
Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7)
Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8)
Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10)
Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12)
Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9)
Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13)
Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9)
Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9)
Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7)
Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8)
Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7)
Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8)
Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10)
Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12)
Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10)
Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11)
Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12)
Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11)
Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13)
Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13)
Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7)
Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8)
Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9)
Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10)
Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12)
Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12)
Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13)
Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9)
Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7)
Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8)
Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10)
Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12)
Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11)
Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01
Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01
Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01
Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01
Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01
Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01
Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01
Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02
Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01
Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01
Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02
Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01
Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02
Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02
Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01
Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02
Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01
Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01
Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01
Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01
Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01
Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02
Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01
Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01
Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01
Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01
Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01
Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02
Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01
Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02
Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01
Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01
Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01
Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01
Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01
Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02
Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01
Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01
Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01
Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01
Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01
Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01
Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02
Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01
Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01
Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01
Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01
Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01
Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01
Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02
Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02
Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01
Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01
Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01
Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02
Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01
Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02
Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01
Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01
Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01
Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01
Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02
Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02
Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01
Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02
Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01
Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01
Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01
Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01
Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01
Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01
Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01
Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01
Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01
Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01
Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01
Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02
Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01
Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01
Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01
Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01
Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01
Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01
Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01
Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01
Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01
Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01
Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01
Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01
Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01
Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01
Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01
Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01
Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01
Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01
Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01
Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01
Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01
Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00
Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00
Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00
Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01
Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01
Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00
Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00
Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00
Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00
Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01
Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00
Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01
Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01
Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02
Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02
Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01
Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01
Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01
Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02
Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01
Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02
Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02
Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02
Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02
Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02
Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02
Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02
Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00
Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01
Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00
Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01
Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01
Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01
Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00
Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00
Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02
Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02
Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02
Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01
Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01
Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02
Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00
Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00
Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01
Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01
Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02
Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01
Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00
Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02
Elapsed time(omp) for the CIS = 0.046773[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.923432e-06 1.611861e-04
Core repulsion: 2.193269e+01 5.968237e+02
Electronic
(inc. core rep.): -1.216943e+01 -3.311496e+02
Total: -1.216942e+01 -3.311495e+02
Error: 2.983714e-07 8.119164e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08
Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03
Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04
Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01
Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01
Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01
Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01
Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03
Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04
Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03
Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02
Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02
Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02
Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02
Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.610784e-06 0.000000e+00
SCF iter 1 1.451265e-06 1.614795e-05
SCF iter 2 5.111384e-07 5.347786e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235244e+00 -3.361297e+01
Energy of MO: 1 occ -8.656208e-01 -2.355493e+01
Energy of MO: 2 occ -5.570942e-01 -1.515943e+01
Energy of MO: 3 occ -5.516830e-01 -1.501218e+01
Energy of MO: 4 occ -4.786144e-01 -1.302387e+01
Energy of MO: 5 occ -4.379825e-01 -1.191820e+01
Energy of MO: 6 occ -4.317622e-01 -1.174894e+01
Energy of MO: 7 unocc 1.524563e-01 4.148580e+00
Energy of MO: 8 unocc 1.566387e-01 4.262391e+00
Energy of MO: 9 unocc 1.686472e-01 4.589160e+00
Energy of MO: 10 unocc 1.840847e-01 5.009240e+00
Energy of MO: 11 unocc 1.861041e-01 5.064191e+00
Energy of MO: 12 unocc 1.890060e-01 5.143155e+00
Energy of MO: 13 unocc 1.950601e-01 5.307897e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246036e+01 -3.390664e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193232e+01 5.968136e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02
Elapsed time(omp) for the SCF = 0.023342[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.037801[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7)
Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11)
Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11)
Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12)
Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13)
Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8)
Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9)
Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9)
Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11)
Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13)
Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8)
Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10)
Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7)
Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12)
Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13)
Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7)
Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8)
Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10)
Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12)
Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9)
Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13)
Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9)
Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9)
Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7)
Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8)
Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7)
Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8)
Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10)
Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12)
Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10)
Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11)
Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12)
Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11)
Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13)
Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13)
Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7)
Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8)
Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9)
Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10)
Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12)
Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12)
Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13)
Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9)
Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7)
Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8)
Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10)
Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12)
Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11)
Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01
Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01
Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01
Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01
Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01
Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01
Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01
Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02
Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01
Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01
Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02
Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01
Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02
Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02
Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01
Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02
Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01
Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01
Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01
Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01
Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01
Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02
Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01
Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01
Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01
Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01
Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01
Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02
Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01
Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02
Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01
Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01
Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01
Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01
Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01
Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02
Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01
Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01
Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01
Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01
Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01
Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01
Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02
Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01
Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01
Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01
Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01
Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01
Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01
Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02
Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02
Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01
Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01
Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01
Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02
Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01
Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02
Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01
Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01
Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01
Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01
Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02
Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02
Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01
Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02
Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01
Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01
Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01
Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01
Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01
Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01
Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01
Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01
Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01
Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01
Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01
Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02
Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01
Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01
Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01
Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01
Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01
Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01
Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01
Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01
Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01
Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01
Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01
Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01
Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01
Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01
Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01
Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01
Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01
Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01
Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01
Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01
Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01
Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00
Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00
Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00
Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01
Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01
Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00
Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00
Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00
Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00
Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01
Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00
Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01
Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01
Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02
Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02
Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01
Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01
Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01
Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02
Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01
Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02
Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02
Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02
Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02
Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02
Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02
Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02
Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00
Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01
Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00
Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01
Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01
Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01
Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00
Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00
Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02
Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02
Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02
Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01
Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01
Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02
Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00
Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00
Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01
Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01
Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02
Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01
Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00
Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02
Elapsed time(omp) for the CIS = 0.048003[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 2.367617e-05 6.442665e-04
Core repulsion: 2.193232e+01 5.968136e+02
Electronic
(inc. core rep.): -1.216945e+01 -3.311501e+02
Total: -1.216942e+01 -3.311495e+02
Error: 2.946238e-07 8.017187e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07
Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03
Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04
Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01
Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01
Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01
Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01
Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03
Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04
Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03
Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02
Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02
Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02
Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02
Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 7.605619e-06 0.000000e+00
SCF iter 1 2.394681e-06 2.665929e-05
SCF iter 2 8.436840e-07 8.833903e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235207e+00 -3.361196e+01
Energy of MO: 1 occ -8.655819e-01 -2.355387e+01
Energy of MO: 2 occ -5.570767e-01 -1.515895e+01
Energy of MO: 3 occ -5.516683e-01 -1.501178e+01
Energy of MO: 4 occ -4.786209e-01 -1.302404e+01
Energy of MO: 5 occ -4.379627e-01 -1.191767e+01
Energy of MO: 6 occ -4.317449e-01 -1.174847e+01
Energy of MO: 7 unocc 1.524413e-01 4.148173e+00
Energy of MO: 8 unocc 1.566228e-01 4.261958e+00
Energy of MO: 9 unocc 1.686511e-01 4.589267e+00
Energy of MO: 10 unocc 1.840764e-01 5.009015e+00
Energy of MO: 11 unocc 1.860927e-01 5.063881e+00
Energy of MO: 12 unocc 1.889938e-01 5.142824e+00
Energy of MO: 13 unocc 1.950409e-01 5.307376e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246037e+01 -3.390667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193170e+01 5.967968e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02
Elapsed time(omp) for the SCF = 0.023195[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.038188[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7)
Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11)
Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11)
Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12)
Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13)
Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8)
Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9)
Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9)
Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11)
Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13)
Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8)
Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10)
Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7)
Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12)
Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13)
Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7)
Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8)
Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10)
Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12)
Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9)
Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13)
Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9)
Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9)
Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7)
Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8)
Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7)
Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8)
Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10)
Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12)
Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10)
Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11)
Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12)
Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11)
Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13)
Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13)
Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7)
Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8)
Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9)
Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10)
Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12)
Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12)
Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13)
Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9)
Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7)
Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8)
Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10)
Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12)
Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11)
Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01
Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01
Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01
Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01
Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01
Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01
Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01
Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02
Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01
Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01
Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02
Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01
Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02
Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02
Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01
Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02
Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01
Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01
Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01
Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01
Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01
Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02
Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01
Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01
Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01
Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01
Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01
Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02
Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01
Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02
Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01
Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01
Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01
Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01
Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01
Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02
Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01
Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01
Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01
Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01
Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01
Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01
Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02
Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01
Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01
Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01
Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01
Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01
Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01
Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02
Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02
Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01
Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01
Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01
Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02
Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01
Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02
Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01
Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01
Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01
Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01
Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02
Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02
Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01
Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02
Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01
Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01
Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01
Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01
Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01
Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01
Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01
Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01
Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01
Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01
Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01
Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02
Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01
Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01
Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01
Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01
Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01
Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01
Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01
Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01
Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01
Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01
Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01
Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01
Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01
Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01
Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01
Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01
Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01
Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01
Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01
Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01
Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01
Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00
Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00
Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00
Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01
Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01
Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00
Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00
Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00
Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00
Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01
Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00
Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01
Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01
Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02
Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02
Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01
Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01
Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01
Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02
Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01
Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02
Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02
Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02
Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02
Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02
Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02
Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02
Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00
Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01
Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00
Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01
Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01
Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01
Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00
Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00
Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02
Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02
Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02
Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01
Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01
Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02
Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00
Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00
Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01
Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01
Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02
Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01
Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00
Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02
Elapsed time(omp) for the CIS = 0.048330[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.320576e-05 1.447814e-03
Core repulsion: 2.193170e+01 5.967968e+02
Electronic
(inc. core rep.): -1.216948e+01 -3.311509e+02
Total: -1.216942e+01 -3.311495e+02
Error: 2.292038e-07 6.237002e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07
Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03
Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04
Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01
Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01
Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01
Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01
Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03
Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03
Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03
Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02
Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02
Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01
Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01
Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.068009e-05 0.000000e+00
SCF iter 1 3.367602e-06 3.746992e-05
SCF iter 2 1.187925e-06 1.242242e-05
SCF iter 3 4.522187e-07 4.265585e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235156e+00 -3.361057e+01
Energy of MO: 1 occ -8.655277e-01 -2.355240e+01
Energy of MO: 2 occ -5.570525e-01 -1.515829e+01
Energy of MO: 3 occ -5.516479e-01 -1.501122e+01
Energy of MO: 4 occ -4.786303e-01 -1.302430e+01
Energy of MO: 5 occ -4.379350e-01 -1.191691e+01
Energy of MO: 6 occ -4.317207e-01 -1.174781e+01
Energy of MO: 7 unocc 1.524201e-01 4.147594e+00
Energy of MO: 8 unocc 1.566002e-01 4.261341e+00
Energy of MO: 9 unocc 1.686565e-01 4.589414e+00
Energy of MO: 10 unocc 1.840647e-01 5.008695e+00
Energy of MO: 11 unocc 1.860765e-01 5.063439e+00
Energy of MO: 12 unocc 1.889766e-01 5.142356e+00
Energy of MO: 13 unocc 1.950140e-01 5.306642e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246039e+01 -3.390671e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.193084e+01 5.967733e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02
Elapsed time(omp) for the SCF = 0.023956[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.039107[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7)
Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11)
Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11)
Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12)
Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13)
Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8)
Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9)
Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9)
Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11)
Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13)
Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8)
Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10)
Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7)
Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12)
Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13)
Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7)
Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8)
Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10)
Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12)
Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9)
Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13)
Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9)
Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9)
Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7)
Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8)
Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7)
Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8)
Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10)
Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12)
Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10)
Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11)
Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12)
Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11)
Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13)
Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13)
Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7)
Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8)
Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9)
Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10)
Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12)
Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12)
Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13)
Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9)
Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7)
Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8)
Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10)
Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12)
Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11)
Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01
Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01
Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01
Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01
Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01
Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01
Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01
Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02
Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01
Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01
Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02
Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01
Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02
Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02
Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01
Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02
Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01
Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01
Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01
Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01
Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01
Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02
Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01
Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01
Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01
Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01
Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01
Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02
Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01
Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02
Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01
Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01
Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01
Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01
Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01
Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02
Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01
Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01
Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01
Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01
Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01
Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01
Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02
Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01
Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01
Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01
Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01
Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01
Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01
Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02
Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02
Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01
Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01
Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01
Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02
Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01
Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02
Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01
Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01
Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01
Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01
Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02
Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02
Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01
Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02
Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01
Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01
Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01
Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01
Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01
Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01
Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01
Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01
Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01
Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01
Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01
Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02
Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01
Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01
Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01
Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01
Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01
Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01
Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01
Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01
Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01
Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01
Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01
Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01
Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01
Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01
Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01
Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01
Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01
Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01
Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01
Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01
Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01
Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00
Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00
Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00
Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01
Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01
Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00
Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00
Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00
Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00
Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01
Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00
Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01
Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01
Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02
Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02
Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01
Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01
Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01
Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02
Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01
Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02
Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02
Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02
Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02
Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02
Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02
Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02
Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00
Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01
Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00
Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01
Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01
Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01
Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00
Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00
Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02
Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02
Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02
Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01
Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01
Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02
Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00
Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00
Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01
Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01
Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02
Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01
Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00
Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02
Elapsed time(omp) for the CIS = 0.049163[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 9.442514e-05 2.569459e-03
Core repulsion: 2.193084e+01 5.967733e+02
Electronic
(inc. core rep.): -1.216952e+01 -3.311521e+02
Total: -1.216942e+01 -3.311495e+02
Error: 3.309167e-07 9.004774e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07
Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03
Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04
Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01
Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01
Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01
Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01
Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03
Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03
Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03
Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02
Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02
Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01
Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01
Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: AM1-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.352112e-05 0.000000e+00
SCF iter 1 4.244439e-06 4.731573e-05
SCF iter 2 1.491710e-06 1.566259e-05
SCF iter 3 5.661618e-07 5.369646e-06
AM1-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.235090e+00 -3.360877e+01
Energy of MO: 1 occ -8.654580e-01 -2.355050e+01
Energy of MO: 2 occ -5.570212e-01 -1.515744e+01
Energy of MO: 3 occ -5.516216e-01 -1.501051e+01
Energy of MO: 4 occ -4.786421e-01 -1.302462e+01
Energy of MO: 5 occ -4.378995e-01 -1.191595e+01
Energy of MO: 6 occ -4.316896e-01 -1.174697e+01
Energy of MO: 7 unocc 1.523929e-01 4.146856e+00
Energy of MO: 8 unocc 1.565712e-01 4.260554e+00
Energy of MO: 9 unocc 1.686634e-01 4.589603e+00
Energy of MO: 10 unocc 1.840497e-01 5.008288e+00
Energy of MO: 11 unocc 1.860559e-01 5.062878e+00
Energy of MO: 12 unocc 1.889547e-01 5.141759e+00
Energy of MO: 13 unocc 1.949795e-01 5.305703e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.246041e+01 -3.390676e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.192973e+01 5.967431e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02
Elapsed time(omp) for the SCF = 0.025711[s].
********** DONE: AM1-SCF **********
********** START: AM1-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.041858[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7)
Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11)
Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11)
Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12)
Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13)
Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8)
Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9)
Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9)
Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11)
Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13)
Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8)
Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10)
Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7)
Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12)
Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13)
Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7)
Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8)
Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10)
Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12)
Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9)
Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13)
Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9)
Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9)
Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7)
Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8)
Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7)
Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8)
Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10)
Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12)
Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10)
Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11)
Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12)
Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11)
Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13)
Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13)
Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7)
Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8)
Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9)
Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10)
Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12)
Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12)
Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13)
Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9)
Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7)
Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8)
Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10)
Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12)
Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11)
Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01
Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01
Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01
Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01
Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01
Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01
Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01
Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02
Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01
Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01
Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02
Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01
Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02
Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02
Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01
Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02
Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01
Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01
Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01
Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01
Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01
Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02
Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01
Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01
Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01
Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01
Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01
Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02
Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01
Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02
Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01
Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01
Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01
Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01
Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01
Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02
Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01
Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01
Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01
Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01
Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01
Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01
Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02
Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01
Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01
Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01
Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01
Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01
Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01
Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02
Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02
Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01
Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01
Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01
Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02
Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01
Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02
Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02
Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01
Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01
Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01
Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02
Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02
Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01
Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02
Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01
Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01
Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01
Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01
Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01
Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01
Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01
Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01
Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01
Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01
Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01
Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02
Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01
Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01
Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01
Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01
Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01
Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01
Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01
Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01
Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01
Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01
Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01
Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01
Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01
Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01
Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01
Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01
Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01
Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01
Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01
Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01
Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01
Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00
Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00
Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00
Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01
Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01
Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00
Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00
Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00
Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00
Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01
Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00
Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01
Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01
Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02
Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02
Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01
Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01
Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01
Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02
Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01
Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02
Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02
Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02
Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02
Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02
Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02
Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02
Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00
Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01
Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00
Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01
Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01
Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01
Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00
Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00
Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02
Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02
Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02
Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01
Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01
Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02
Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00
Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00
Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01
Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01
Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02
Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01
Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00
Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02
Elapsed time(omp) for the CIS = 0.052477[s].
********** DONE: AM1-CIS **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.472130e-04 4.005901e-03
Core repulsion: 2.192973e+01 5.967431e+02
Electronic
(inc. core rep.): -1.216957e+01 -3.311535e+02
Total: -1.216942e+01 -3.311495e+02
Error: 3.183561e-07 8.662979e-06
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07
Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03
Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04
Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01
Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01
Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01
Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01
Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03
Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03
Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03
Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01
Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01
Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01
Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01
Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.341064[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 2.44[s]. <<<<<
>>>>> Elapsed time: 2[s]. <<<<<
>>>>> Elapsed time(OMP): 2.53498[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_vdw_force.dat 0000644 0001750 0001750 00000106265 12423226372 017146 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:55:58 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: yes
vdW corr. scaling factor (s6): 0.880000
vdW corr. damping factor (d): 20.000000
Memory conditions:
Heap limit: 2.560000e+02[MB]
MD conditions:
Electronic eigenstate: 0
Total steps: 5
Time width(dt): 0.050000[fs]
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | vdw | yes |
vdw_s6 | 0.88 | vdw_d | 20 | scf_end | md | total_steps | 5 | electronic_state | 0 |
dt | 0.05 | md_end | geometry | c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 |
-0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 |
h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 |
0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: Molecular dynamics **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212780e+01 -3.300168e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.839038e-03 -5.004318e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.029843[s].
********** DONE: PM3-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 0.000000e+00 0.000000e+00
Core repulsion: 2.185489e+01 5.947066e+02
VdW correction: -1.839038e-03 -5.004318e-02
Electronic
(inc. core rep. and vdW): -1.212780e+01 -3.300168e+02
Total: -1.212780e+01 -3.300168e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
========== START: MD step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.078599e-07 0.000000e+00
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267348e+00 -3.448656e+01
Energy of MO: 1 occ -8.274464e-01 -2.251614e+01
Energy of MO: 2 occ -5.676818e-01 -1.544753e+01
Energy of MO: 3 occ -5.623215e-01 -1.530167e+01
Energy of MO: 4 occ -4.990220e-01 -1.357919e+01
Energy of MO: 5 occ -4.428107e-01 -1.204959e+01
Energy of MO: 6 occ -4.364726e-01 -1.187712e+01
Energy of MO: 7 unocc 1.458246e-01 3.968122e+00
Energy of MO: 8 unocc 1.466743e-01 3.991244e+00
Energy of MO: 9 unocc 1.509549e-01 4.107726e+00
Energy of MO: 10 unocc 1.540661e-01 4.192387e+00
Energy of MO: 11 unocc 1.736397e-01 4.725015e+00
Energy of MO: 12 unocc 1.783163e-01 4.852272e+00
Energy of MO: 13 unocc 1.840265e-01 5.007655e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212780e+01 -3.300168e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185491e+01 5.947072e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.839024e-03 -5.004280e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02
Elapsed time(omp) for the SCF = 0.035111[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.252350e-06 3.407845e-05
Core repulsion: 2.185491e+01 5.947072e+02
VdW correction: -1.839024e-03 -5.004280e-02
Electronic
(inc. core rep. and vdW): -1.212780e+01 -3.300168e+02
Total: -1.212780e+01 -3.300168e+02
Error: 1.999307e-10 5.440436e-09
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07
Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03
Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04
Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01
Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01
Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01
Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01
Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02
Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04
Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04
Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02
Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02
Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02
Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02
Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03
Time in [fs]: 0.050000
========== DONE: MD step 1
========== START: MD step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.608957e-06 0.000000e+00
SCF iter 1 4.901729e-07 6.033933e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267352e+00 -3.448667e+01
Energy of MO: 1 occ -8.274535e-01 -2.251634e+01
Energy of MO: 2 occ -5.676799e-01 -1.544748e+01
Energy of MO: 3 occ -5.623241e-01 -1.530174e+01
Energy of MO: 4 occ -4.990242e-01 -1.357925e+01
Energy of MO: 5 occ -4.428102e-01 -1.204957e+01
Energy of MO: 6 occ -4.364763e-01 -1.187722e+01
Energy of MO: 7 unocc 1.458266e-01 3.968175e+00
Energy of MO: 8 unocc 1.466779e-01 3.991340e+00
Energy of MO: 9 unocc 1.509550e-01 4.107728e+00
Energy of MO: 10 unocc 1.540689e-01 4.192462e+00
Energy of MO: 11 unocc 1.736407e-01 4.725041e+00
Energy of MO: 12 unocc 1.783200e-01 4.852374e+00
Energy of MO: 13 unocc 1.840250e-01 5.007614e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212780e+01 -3.300169e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185498e+01 5.947090e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.838982e-03 -5.004165e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02
Elapsed time(omp) for the SCF = 0.032916[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 5.006334e-06 1.362304e-04
Core repulsion: 2.185498e+01 5.947090e+02
VdW correction: -1.838982e-03 -5.004165e-02
Electronic
(inc. core rep. and vdW): -1.212780e+01 -3.300169e+02
Total: -1.212780e+01 -3.300168e+02
Error: 7.976322e-10 2.170485e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06
Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03
Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04
Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01
Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01
Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01
Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01
Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02
Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04
Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04
Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02
Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02
Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02
Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02
Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03
Time in [fs]: 0.100000
========== DONE: MD step 2
========== START: MD step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 2.602299e-06 0.000000e+00
SCF iter 1 7.981402e-07 9.884390e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267358e+00 -3.448685e+01
Energy of MO: 1 occ -8.274652e-01 -2.251665e+01
Energy of MO: 2 occ -5.676768e-01 -1.544740e+01
Energy of MO: 3 occ -5.623284e-01 -1.530186e+01
Energy of MO: 4 occ -4.990278e-01 -1.357935e+01
Energy of MO: 5 occ -4.428093e-01 -1.204955e+01
Energy of MO: 6 occ -4.364826e-01 -1.187739e+01
Energy of MO: 7 unocc 1.458298e-01 3.968262e+00
Energy of MO: 8 unocc 1.466838e-01 3.991500e+00
Energy of MO: 9 unocc 1.509552e-01 4.107732e+00
Energy of MO: 10 unocc 1.540735e-01 4.192587e+00
Energy of MO: 11 unocc 1.736423e-01 4.725086e+00
Energy of MO: 12 unocc 1.783262e-01 4.852543e+00
Energy of MO: 13 unocc 1.840225e-01 5.007547e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212781e+01 -3.300171e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185509e+01 5.947120e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.838912e-03 -5.003975e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02
Elapsed time(omp) for the SCF = 0.042799[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.125280e-05 3.062068e-04
Core repulsion: 2.185509e+01 5.947120e+02
VdW correction: -1.838912e-03 -5.003975e-02
Electronic
(inc. core rep. and vdW): -1.212781e+01 -3.300171e+02
Total: -1.212780e+01 -3.300168e+02
Error: 1.806463e-09 4.915674e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06
Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03
Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04
Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01
Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01
Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01
Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01
Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02
Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04
Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03
Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01
Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02
Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02
Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02
Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03
Time in [fs]: 0.150000
========== DONE: MD step 3
========== START: MD step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.677457e-06 0.000000e+00
SCF iter 1 1.133020e-06 1.400171e-05
SCF iter 2 4.074406e-07 4.316332e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267368e+00 -3.448711e+01
Energy of MO: 1 occ -8.274816e-01 -2.251710e+01
Energy of MO: 2 occ -5.676724e-01 -1.544728e+01
Energy of MO: 3 occ -5.623346e-01 -1.530203e+01
Energy of MO: 4 occ -4.990329e-01 -1.357949e+01
Energy of MO: 5 occ -4.428080e-01 -1.204952e+01
Energy of MO: 6 occ -4.364914e-01 -1.187763e+01
Energy of MO: 7 unocc 1.458343e-01 3.968384e+00
Energy of MO: 8 unocc 1.466920e-01 3.991725e+00
Energy of MO: 9 unocc 1.509553e-01 4.107735e+00
Energy of MO: 10 unocc 1.540799e-01 4.192762e+00
Energy of MO: 11 unocc 1.736447e-01 4.725149e+00
Energy of MO: 12 unocc 1.783349e-01 4.852779e+00
Energy of MO: 13 unocc 1.840190e-01 5.007453e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212782e+01 -3.300173e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185525e+01 5.947163e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.838814e-03 -5.003708e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02
Elapsed time(omp) for the SCF = 0.040830[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 1.997658e-05 5.435948e-04
Core repulsion: 2.185525e+01 5.947163e+02
VdW correction: -1.838814e-03 -5.003708e-02
Electronic
(inc. core rep. and vdW): -1.212782e+01 -3.300173e+02
Total: -1.212780e+01 -3.300168e+02
Error: 3.207925e-09 8.729277e-08
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06
Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03
Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04
Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01
Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01
Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01
Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01
Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02
Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04
Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03
Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01
Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02
Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02
Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02
Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03
Time in [fs]: 0.200000
========== DONE: MD step 4
========== START: MD step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 4.530865e-06 0.000000e+00
SCF iter 1 1.382430e-06 1.721141e-05
SCF iter 2 4.923802e-07 5.273892e-06
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267380e+00 -3.448745e+01
Energy of MO: 1 occ -8.275026e-01 -2.251767e+01
Energy of MO: 2 occ -5.676668e-01 -1.544712e+01
Energy of MO: 3 occ -5.623424e-01 -1.530224e+01
Energy of MO: 4 occ -4.990395e-01 -1.357966e+01
Energy of MO: 5 occ -4.428064e-01 -1.204947e+01
Energy of MO: 6 occ -4.365027e-01 -1.187794e+01
Energy of MO: 7 unocc 1.458399e-01 3.968537e+00
Energy of MO: 8 unocc 1.467027e-01 3.992015e+00
Energy of MO: 9 unocc 1.509555e-01 4.107740e+00
Energy of MO: 10 unocc 1.540882e-01 4.192987e+00
Energy of MO: 11 unocc 1.736476e-01 4.725230e+00
Energy of MO: 12 unocc 1.783461e-01 4.853082e+00
Energy of MO: 13 unocc 1.840146e-01 5.007332e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212783e+01 -3.300176e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185545e+01 5.947217e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.838688e-03 -5.003365e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02
Elapsed time(omp) for the SCF = 0.040128[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core kinetic: 3.115648e-05 8.478176e-04
Core repulsion: 2.185545e+01 5.947217e+02
VdW correction: -1.838688e-03 -5.003365e-02
Electronic
(inc. core rep. and vdW): -1.212783e+01 -3.300176e+02
Total: -1.212780e+01 -3.300168e+02
Error: 4.976553e-09 1.354200e-07
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06
Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03
Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04
Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01
Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01
Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01
Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01
Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]
Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02
Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04
Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03
Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01
Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01
Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02
Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02
Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03
Time in [fs]: 0.250000
========== DONE: MD step 5
********** DONE: Molecular dynamics **********
Summary for memory usage:
Max Heap: 0.214736[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 1.74[s]. <<<<<
>>>>> Elapsed time: 2[s]. <<<<<
>>>>> Elapsed time(OMP): 1.7476[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_indo.dat 0000644 0001750 0001750 00000012663 12423226372 015340 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | indo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: INDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 9.159221e-03 0.000000e+00
SCF iter 2 2.045006e-03 3.436817e-02
SCF iter 3 5.162899e-04 8.595482e-03
SCF iter 4 1.340468e-04 2.184575e-03
SCF iter 5 3.572665e-05 5.607483e-04
SCF iter 6 2.044342e-07 1.452513e-04 on
INDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.528299e+00 -4.158747e+01
Energy of MO: 1 occ -1.070203e+00 -2.912193e+01
Energy of MO: 2 occ -8.721976e-01 -2.373389e+01
Energy of MO: 3 occ -8.632768e-01 -2.349115e+01
Energy of MO: 4 occ -6.533057e-01 -1.777749e+01
Energy of MO: 5 occ -5.908946e-01 -1.607919e+01
Energy of MO: 6 occ -5.806566e-01 -1.580060e+01
Energy of MO: 7 unocc 2.675549e-01 7.280598e+00
Energy of MO: 8 unocc 2.801597e-01 7.623595e+00
Energy of MO: 9 unocc 2.893591e-01 7.873925e+00
Energy of MO: 10 unocc 2.952464e-01 8.034129e+00
Energy of MO: 11 unocc 3.764671e-01 1.024427e+01
Energy of MO: 12 unocc 3.869631e-01 1.052989e+01
Energy of MO: 13 unocc 4.181759e-01 1.137924e+01
| [a.u.] | [eV] |
Electronic energy(SCF): -1.830835e+01 -4.981995e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.671333e+01 7.269124e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02
Elapsed time(omp) for the SCF = 0.045208[s].
********** DONE: INDO-SCF **********
Summary for memory usage:
Max Heap: 0.035400[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.05[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.057117[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_zindos_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001044 12423226372 021431 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 4
active_vir 4
nstates 4
max_iter 200
max_dim 16
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/c2h6_zindos_force.in 0000644 0001750 0001750 00000001270 12423226372 016721 0 ustar mbanck mbanck THEORY
zindo/s
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 0
dt 0.05
MD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/ch4_pm3_davidsonCIS_singlet.in 0000644 0001750 0001750 00000001040 12423226372 020616 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 4
active_vir 4
nstates 4
max_iter 200
max_dim 16
norm_tol 0.000001
CIS_END
GEOMETRY
C 0.647389 0.820131 0.000000
H 1.004043 -0.188679 0.100000
H 1.004062 1.324529 0.873652
H 1.004062 1.324529 -0.873652
H -0.422611 0.820144 0.000000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_vdw.in 0000644 0001750 0001750 00000001235 12423226372 015615 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
vdW yes
vdW_s6 0.88
vdW_d 20
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6-h2o-cluster_pm3pddg_freq.in 0000644 0001750 0001750 00000001405 12423226372 020755 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 500
rms_density 1e-6
damping_thresh 1.0
damping_weight 0.9
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
FREQUENCIES
electronic_state 0
FREQUENCIES_END
// c2h6-h2o cluster (optimized with pm3/pddg)
GEOMETRY
C -1.220653e-05 2.892184e-06 -5.544101e-06
C 1.510714e+00 -7.959792e-06 -9.304232e-06
H -4.015994e-01 1.020510e+00 5.474372e-06
H -4.091018e-01 -5.128008e-01 -8.760999e-01
H -3.994034e-01 -5.002033e-01 8.907160e-01
H 1.919799e+00 5.272029e-01 -8.678081e-01
H 1.901108e+00 4.985059e-01 9.022204e-01
H 1.918996e+00 -1.015700e+00 -1.379921e-02
O 3.855179e-01 1.521704e+00 2.808518e+00
H -4.325621e-01 1.355289e+00 2.340871e+00
H 1.071944e+00 1.168597e+00 2.234589e+00
GEOMETRY_END
molds-0.3.1/test/ch4_am1.in 0000644 0001750 0001750 00000001006 12423226372 014624 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C -0.29836427 2.57616749 0.00000000
H 0.05829015 1.56735749 0.10000000
H 0.05830857 3.08056568 0.87365150
H 0.05830857 3.08056568 -0.87365150
H -1.36836427 2.57618068 0.00000000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in 0000644 0001750 0001750 00000001613 12423226372 022571 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson yes
active_occ 7
active_vir 7
nstates 4
max_iter 200
max_dim 49
norm_tol 0.000001
CIS_END
RPMD
total_steps 5
electronic_state 1
// num_electronic_states 10
temperature 300
num_beads 3
seed 398
dt 0.05
RPMD_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000027645 12423226372 021067 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 |
max_dim | 49 | norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 |
c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 |
-0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 |
h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212596e+01 -3.299667e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.048026[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.063105[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 6.308604e-02
2-th excited: norm of the residual = 6.681924e-02
3-th excited: norm of the residual = 5.559829e-02
4-th excited: norm of the residual = 3.793367e-02
Davidson iter=1
1-th excited: norm of the residual = 3.368100e-02
2-th excited: norm of the residual = 2.644274e-02
3-th excited: norm of the residual = 7.806253e-02
4-th excited: norm of the residual = 4.457471e-02
Davidson iter=2
1-th excited: norm of the residual = 2.778539e-02
2-th excited: norm of the residual = 5.946089e-03
3-th excited: norm of the residual = 1.987412e-02
4-th excited: norm of the residual = 1.788820e-02
Davidson iter=3
1-th excited: norm of the residual = 5.753433e-03
2-th excited: norm of the residual = 1.827797e-03
3-th excited: norm of the residual = 5.701354e-03
4-th excited: norm of the residual = 4.664862e-02
Davidson iter=4
1-th excited: norm of the residual = 3.110316e-03
2-th excited: norm of the residual = 3.783754e-04
3-th excited: norm of the residual = 1.935713e-03
4-th excited: norm of the residual = 1.840246e-02
Davidson iter=5
1-th excited: norm of the residual = 1.018998e-03
2-th excited: norm of the residual = 1.548347e-04
3-th excited: norm of the residual = 4.427027e-04
4-th excited: norm of the residual = 3.764143e-03
Davidson iter=6
1-th excited: norm of the residual = 2.155634e-04
2-th excited: norm of the residual = 5.853574e-05
3-th excited: norm of the residual = 2.187116e-04
4-th excited: norm of the residual = 2.348406e-03
Davidson iter=7
1-th excited: norm of the residual = 1.604281e-05
2-th excited: norm of the residual = 1.142258e-05
3-th excited: norm of the residual = 6.472631e-05
4-th excited: norm of the residual = 1.324003e-03
Davidson iter=8
1-th excited: norm of the residual = 1.892393e-06
2-th excited: norm of the residual = 1.210118e-06
3-th excited: norm of the residual = 6.361597e-06
4-th excited: norm of the residual = 1.374228e-04
Davidson iter=9
1-th excited: norm of the residual = 1.208981e-07
2-th excited: norm of the residual = 1.281143e-07
3-th excited: norm of the residual = 5.678232e-07
4-th excited: norm of the residual = 1.285412e-05
Davidson iter=10
1-th excited: norm of the residual = 1.172858e-07
2-th excited: norm of the residual = 4.300037e-08
3-th excited: norm of the residual = 1.097067e-07
4-th excited: norm of the residual = 1.381814e-06
Davidson iter=11
1-th excited: norm of the residual = 1.074748e-07
2-th excited: norm of the residual = 4.308144e-08
3-th excited: norm of the residual = 1.097537e-07
4-th excited: norm of the residual = 7.517274e-08
Davidson for PM3-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8)
Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7)
Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7)
Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01
Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01
Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01
Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01
Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02
Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01
Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01
Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00
Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00
Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01
Elapsed time(omp) for the CIS = 0.307533[s].
********** DONE: PM3-CIS **********
Summary for memory usage:
Max Heap: 0.246384[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.34[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.359145[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3_vdw_MC.dat 0000644 0001750 0001750 00000071602 12423226372 016343 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:56:0 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: yes
vdW corr. scaling factor (s6): 0.880000
vdW corr. damping factor (d): 20.000000
Memory conditions:
Heap limit: 2.560000e+02[MB]
MC conditions:
Electronic eigenstate: 0
Total steps: 5
Temperature: 300.000000[K]
Step width: 0.050000[Angst.]
Seed: 398
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | vdw | yes |
vdw_s6 | 0.88 | vdw_d | 20 | scf_end | mc | total_steps | 5 | electronic_state | 0 |
temperature | 300 | step_width | 0.05 | seed | 398 | mc_end | geometry | c | 0.0000 |
0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 |
h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 |
0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 |
geometry_end |
********** DONE: Parse input ***********
********** START: Monte Carlo **********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.364612e-01 0.000000e+00
SCF iter 2 7.458595e-02 3.872759e-01
SCF iter 3 4.066251e-02 2.820935e-01
SCF iter 4 2.204582e-02 1.728758e-01
SCF iter 5 1.191522e-02 9.584873e-02
SCF iter 6 4.695088e-05 5.177961e-02 on
SCF iter 7 1.605686e-05 2.374135e-04 on
SCF iter 8 5.968927e-06 9.666685e-05 on
SCF iter 9 1.927624e-06 3.256104e-05 on
SCF iter 10 3.527340e-07 8.689524e-06 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267346e+00 -3.448652e+01
Energy of MO: 1 occ -8.274441e-01 -2.251608e+01
Energy of MO: 2 occ -5.676823e-01 -1.544755e+01
Energy of MO: 3 occ -5.623206e-01 -1.530165e+01
Energy of MO: 4 occ -4.990213e-01 -1.357917e+01
Energy of MO: 5 occ -4.428108e-01 -1.204959e+01
Energy of MO: 6 occ -4.364713e-01 -1.187708e+01
Energy of MO: 7 unocc 1.458240e-01 3.968104e+00
Energy of MO: 8 unocc 1.466731e-01 3.991211e+00
Energy of MO: 9 unocc 1.509548e-01 4.107723e+00
Energy of MO: 10 unocc 1.540652e-01 4.192360e+00
Energy of MO: 11 unocc 1.736394e-01 4.725006e+00
Energy of MO: 12 unocc 1.783150e-01 4.852237e+00
Energy of MO: 13 unocc 1.840269e-01 5.007667e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212780e+01 -3.300168e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.185489e+01 5.947066e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.839038e-03 -5.004318e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02
Elapsed time(omp) for the SCF = 0.050978[s].
********** DONE: PM3-SCF **********
========= Initial conditions
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.185489e+01 5.947066e+02
VdW correction: -1.839038e-03 -5.004318e-02
Electronic
(inc. core rep. and vdW): -1.212780e+01 -3.300168e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== START: MC step 1
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.359424e-01 0.000000e+00
SCF iter 2 7.440452e-02 3.871061e-01
SCF iter 3 4.069515e-02 2.820950e-01
SCF iter 4 2.214377e-02 1.728840e-01
SCF iter 5 1.201339e-02 9.665312e-02
SCF iter 6 6.841559e-05 5.272528e-02 on
SCF iter 7 2.913808e-05 3.670312e-04 on
SCF iter 8 1.025936e-05 1.538047e-04 on
SCF iter 9 3.304225e-06 5.654721e-05 on
SCF iter 10 5.954779e-07 1.630998e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.270923e+00 -3.458385e+01
Energy of MO: 1 occ -8.305417e-01 -2.260037e+01
Energy of MO: 2 occ -5.669559e-01 -1.542778e+01
Energy of MO: 3 occ -5.648142e-01 -1.536950e+01
Energy of MO: 4 occ -4.996473e-01 -1.359620e+01
Energy of MO: 5 occ -4.425299e-01 -1.204195e+01
Energy of MO: 6 occ -4.384160e-01 -1.193000e+01
Energy of MO: 7 unocc 1.457715e-01 3.966677e+00
Energy of MO: 8 unocc 1.483982e-01 4.038153e+00
Energy of MO: 9 unocc 1.508288e-01 4.104294e+00
Energy of MO: 10 unocc 1.560210e-01 4.245581e+00
Energy of MO: 11 unocc 1.738398e-01 4.730459e+00
Energy of MO: 12 unocc 1.808359e-01 4.920834e+00
Energy of MO: 13 unocc 1.839963e-01 5.006834e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212759e+01 -3.300111e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.190779e+01 5.961461e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.835719e-03 -4.995287e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.955558e-02 -5.748701e-02 4.682209e-03 6.480904e-02 -7.512280e-02 -1.461174e-01 1.190099e-02 1.647282e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02
Elapsed time(omp) for the SCF = 0.061970[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
VdW correction: -1.835719e-03 -4.995287e-02
Electronic
(inc. core rep. and vdW): -1.212759e+01 -3.300111e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 1
========== START: MC step 2
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.453977e-03 0.000000e+00
SCF iter 1 5.359468e-04 6.024614e-03
SCF iter 2 2.268920e-04 2.220063e-03
SCF iter 3 1.028766e-04 9.255643e-04
SCF iter 4 4.818013e-05 4.061469e-04
SCF iter 5 2.293470e-05 1.839732e-04
SCF iter 6 9.053942e-08 8.497041e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.269825e+00 -3.455397e+01
Energy of MO: 1 occ -8.285863e-01 -2.254716e+01
Energy of MO: 2 occ -5.663729e-01 -1.541191e+01
Energy of MO: 3 occ -5.653717e-01 -1.538467e+01
Energy of MO: 4 occ -4.989722e-01 -1.357783e+01
Energy of MO: 5 occ -4.421119e-01 -1.203057e+01
Energy of MO: 6 occ -4.378590e-01 -1.191485e+01
Energy of MO: 7 unocc 1.453597e-01 3.955471e+00
Energy of MO: 8 unocc 1.478249e-01 4.022552e+00
Energy of MO: 9 unocc 1.508733e-01 4.105504e+00
Energy of MO: 10 unocc 1.548085e-01 4.212587e+00
Energy of MO: 11 unocc 1.732411e-01 4.714168e+00
Energy of MO: 12 unocc 1.806441e-01 4.915616e+00
Energy of MO: 13 unocc 1.839025e-01 5.004282e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212678e+01 -3.299892e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.189056e+01 5.956771e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.849242e-03 -5.032083e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02
Elapsed time(omp) for the SCF = 0.049451[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
VdW correction: -1.835719e-03 -4.995287e-02
Electronic
(inc. core rep. and vdW): -1.212759e+01 -3.300111e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 2
========== START: MC step 3
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.471167e-03 0.000000e+00
SCF iter 1 5.482954e-04 5.255079e-03
SCF iter 2 2.387589e-04 2.197513e-03
SCF iter 3 1.106175e-04 9.732724e-04
SCF iter 4 5.251520e-05 4.453534e-04
SCF iter 5 2.522243e-05 2.076299e-04
SCF iter 6 2.216905e-07 9.785983e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.267163e+00 -3.448155e+01
Energy of MO: 1 occ -8.273984e-01 -2.251484e+01
Energy of MO: 2 occ -5.672060e-01 -1.543458e+01
Energy of MO: 3 occ -5.623284e-01 -1.530186e+01
Energy of MO: 4 occ -4.992229e-01 -1.358466e+01
Energy of MO: 5 occ -4.426537e-01 -1.204532e+01
Energy of MO: 6 occ -4.357286e-01 -1.185687e+01
Energy of MO: 7 unocc 1.407026e-01 3.828743e+00
Energy of MO: 8 unocc 1.478798e-01 4.024046e+00
Energy of MO: 9 unocc 1.506241e-01 4.098724e+00
Energy of MO: 10 unocc 1.551403e-01 4.221617e+00
Energy of MO: 11 unocc 1.738838e-01 4.731657e+00
Energy of MO: 12 unocc 1.793866e-01 4.881397e+00
Energy of MO: 13 unocc 1.842203e-01 5.012930e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212499e+01 -3.299404e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.184911e+01 5.945493e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.841313e-03 -5.010508e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02
Elapsed time(omp) for the SCF = 0.043296[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
VdW correction: -1.835719e-03 -4.995287e-02
Electronic
(inc. core rep. and vdW): -1.212759e+01 -3.300111e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 3
========== START: MC step 4
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.641767e-03 0.000000e+00
SCF iter 1 4.823203e-04 6.371443e-03
SCF iter 2 1.803082e-04 2.241399e-03
SCF iter 3 7.814014e-05 8.893059e-04
SCF iter 4 3.615073e-05 3.827196e-04
SCF iter 5 1.717467e-05 1.790896e-04
SCF iter 6 1.102214e-07 8.529034e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.265566e+00 -3.443808e+01
Energy of MO: 1 occ -8.269457e-01 -2.250252e+01
Energy of MO: 2 occ -5.664344e-01 -1.541359e+01
Energy of MO: 3 occ -5.618235e-01 -1.528812e+01
Energy of MO: 4 occ -4.993953e-01 -1.358935e+01
Energy of MO: 5 occ -4.415345e-01 -1.201486e+01
Energy of MO: 6 occ -4.361762e-01 -1.186905e+01
Energy of MO: 7 unocc 1.409821e-01 3.836348e+00
Energy of MO: 8 unocc 1.461115e-01 3.975928e+00
Energy of MO: 9 unocc 1.499630e-01 4.080732e+00
Energy of MO: 10 unocc 1.560123e-01 4.245345e+00
Energy of MO: 11 unocc 1.730921e-01 4.710112e+00
Energy of MO: 12 unocc 1.800516e-01 4.899494e+00
Energy of MO: 13 unocc 1.834913e-01 4.993092e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212488e+01 -3.299374e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.182517e+01 5.938980e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.830324e-03 -4.980606e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02
Elapsed time(omp) for the SCF = 0.058715[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.190779e+01 5.961461e+02
VdW correction: -1.835719e-03 -4.995287e-02
Electronic
(inc. core rep. and vdW): -1.212759e+01 -3.300111e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04
Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03
Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04
Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01
Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01
Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01
Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01
Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 4
========== START: MC step 5
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 1.298522e-03 0.000000e+00
SCF iter 1 3.458977e-04 5.803273e-03
SCF iter 2 1.173371e-04 1.555087e-03
SCF iter 3 4.839436e-05 4.708650e-04
SCF iter 4 2.231598e-05 1.610249e-04
SCF iter 5 1.087915e-05 9.241169e-05
SCF iter 6 2.038559e-07 5.249746e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.269293e+00 -3.453949e+01
Energy of MO: 1 occ -8.297112e-01 -2.257777e+01
Energy of MO: 2 occ -5.666672e-01 -1.541992e+01
Energy of MO: 3 occ -5.640918e-01 -1.534984e+01
Energy of MO: 4 occ -4.996845e-01 -1.359722e+01
Energy of MO: 5 occ -4.420741e-01 -1.202954e+01
Energy of MO: 6 occ -4.381067e-01 -1.192159e+01
Energy of MO: 7 unocc 1.457831e-01 3.966993e+00
Energy of MO: 8 unocc 1.480118e-01 4.027638e+00
Energy of MO: 9 unocc 1.506276e-01 4.098819e+00
Energy of MO: 10 unocc 1.551598e-01 4.222148e+00
Energy of MO: 11 unocc 1.739130e-01 4.732453e+00
Energy of MO: 12 unocc 1.802438e-01 4.904722e+00
Energy of MO: 13 unocc 1.836537e-01 4.997511e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.212795e+01 -3.300209e+02
Note that this electronic energy includes core-repulsions and vdW correction.
| [a.u.] | [eV] |
Core repulsion energy: 2.188459e+01 5.955148e+02
| [a.u.] | [eV] |
Empirical van der Waals correction: -1.831793e-03 -4.984601e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02
Elapsed time(omp) for the SCF = 0.048706[s].
********** DONE: PM3-SCF **********
Energies:
| kind | [a.u.] | [eV] |
Core repulsion: 2.188459e+01 5.955148e+02
VdW correction: -1.831793e-03 -4.984601e-02
Electronic
(inc. core rep. and vdW): -1.212795e+01 -3.300209e+02
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04
Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03
Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04
Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01
Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01
Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01
Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01
Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
========== DONE: MC step 5
Transition Rate: 0.400000
********** DONE: Monte Carlo **********
Summary for memory usage:
Max Heap: 0.404896[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.31[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.319428[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_opt_conjugate.in 0000644 0001750 0001750 00000001136 12423226372 020515 0 ustar mbanck mbanck // example of the input file
THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
OPTIMIZATION
method conjugate_gradient
total_steps 50
electronic_state 0
max_gradient 0.00045
rms_gradient 0.00030
dt 50
OPTIMIZATION_END
// methylene-3
GEOMETRY
C -0.1000 0.1000 0.0000
C 1.6938 0.0000 -0.1000
H -0.381 1.1411 0.0000
H -0.2681 -0.5205 -0.9016
H -0.3681 -0.4725 0.8016
H 1.9519 0.5200 -0.9007
H 1.8519 0.5300 0.8007
H 1.7519 -1.0401 -0.1000
GEOMETRY_END
molds-0.3.1/test/c2h6_mndo_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000027721 12423226372 021320 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:41 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 4
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 49
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | mndo | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 7 | active_vir | 7 | nstates | 4 | max_iter | 200 |
max_dim | 49 | norm_tol | 0.000001 | cis_end | geometry | c | 0.0000 | 0.0200 | 0.0000 |
c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 | 1.0411 | 0.0010 | h | -0.3681 |
-0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 | h | 1.8519 | 0.5200 | -0.9007 |
h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 | -1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: MNDO-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.719166e-01 0.000000e+00
SCF iter 2 7.840671e-02 4.723847e-01
SCF iter 3 3.471404e-02 3.319511e-01
SCF iter 4 1.552814e-02 1.561359e-01
SCF iter 5 6.989448e-03 6.958212e-02
SCF iter 6 2.887553e-05 3.100177e-02 on
SCF iter 7 6.785041e-06 1.543428e-04 on
SCF iter 8 2.577452e-06 3.755984e-05 on
SCF iter 9 5.501233e-07 1.213723e-05 on
MNDO-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.315630e+00 -3.580040e+01
Energy of MO: 1 occ -9.012459e-01 -2.452434e+01
Energy of MO: 2 occ -5.665117e-01 -1.541569e+01
Energy of MO: 3 occ -5.600988e-01 -1.524119e+01
Energy of MO: 4 occ -4.863008e-01 -1.323303e+01
Energy of MO: 5 occ -4.692403e-01 -1.276878e+01
Energy of MO: 6 occ -4.631586e-01 -1.260329e+01
Energy of MO: 7 unocc 1.376577e-01 3.745888e+00
Energy of MO: 8 unocc 1.425368e-01 3.878655e+00
Energy of MO: 9 unocc 1.581580e-01 4.303733e+00
Energy of MO: 10 unocc 1.722615e-01 4.687511e+00
Energy of MO: 11 unocc 1.780244e-01 4.844330e+00
Energy of MO: 12 unocc 2.129567e-01 5.794894e+00
Energy of MO: 13 unocc 2.198782e-01 5.983239e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.255203e+01 -3.415609e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.207380e+01 6.006635e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02
Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04
Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03
Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03
Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03
Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03
Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03
| [a.u.] | [Kcal/mol] |
Heats of formation: -2.736798e-02 -1.717367e+01
Elapsed time(omp) for the SCF = 0.079837[s].
********** DONE: MNDO-SCF **********
********** START: MNDO-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.114006[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 7.337022e-02
2-th excited: norm of the residual = 4.151670e-02
3-th excited: norm of the residual = 4.077213e-02
4-th excited: norm of the residual = 5.234701e-02
Davidson iter=1
1-th excited: norm of the residual = 2.998819e-02
2-th excited: norm of the residual = 1.963585e-02
3-th excited: norm of the residual = 2.430155e-02
4-th excited: norm of the residual = 3.606111e-02
Davidson iter=2
1-th excited: norm of the residual = 6.880459e-03
2-th excited: norm of the residual = 3.563740e-03
3-th excited: norm of the residual = 1.674755e-02
4-th excited: norm of the residual = 1.234469e-02
Davidson iter=3
1-th excited: norm of the residual = 2.634101e-03
2-th excited: norm of the residual = 3.022702e-03
3-th excited: norm of the residual = 6.321530e-03
4-th excited: norm of the residual = 7.294181e-03
Davidson iter=4
1-th excited: norm of the residual = 3.226423e-04
2-th excited: norm of the residual = 1.639920e-03
3-th excited: norm of the residual = 9.439850e-03
4-th excited: norm of the residual = 5.899451e-03
Davidson iter=5
1-th excited: norm of the residual = 1.012151e-04
2-th excited: norm of the residual = 3.741366e-04
3-th excited: norm of the residual = 1.023421e-02
4-th excited: norm of the residual = 5.018593e-03
Davidson iter=6
1-th excited: norm of the residual = 3.277426e-05
2-th excited: norm of the residual = 1.133669e-04
3-th excited: norm of the residual = 2.228419e-03
4-th excited: norm of the residual = 4.566716e-03
Davidson iter=7
1-th excited: norm of the residual = 7.497578e-06
2-th excited: norm of the residual = 3.775333e-05
3-th excited: norm of the residual = 1.300984e-03
4-th excited: norm of the residual = 1.645649e-03
Davidson iter=8
1-th excited: norm of the residual = 1.392621e-06
2-th excited: norm of the residual = 8.620839e-06
3-th excited: norm of the residual = 3.694685e-04
4-th excited: norm of the residual = 5.939757e-04
Davidson iter=9
1-th excited: norm of the residual = 1.678928e-07
2-th excited: norm of the residual = 2.356975e-06
3-th excited: norm of the residual = 1.683180e-04
4-th excited: norm of the residual = 2.797182e-04
Davidson iter=10
1-th excited: norm of the residual = 7.729718e-08
2-th excited: norm of the residual = 1.460810e-07
3-th excited: norm of the residual = 4.278585e-06
4-th excited: norm of the residual = 8.949224e-06
Davidson iter=11
1-th excited: norm of the residual = 6.440569e-08
2-th excited: norm of the residual = 1.416007e-07
3-th excited: norm of the residual = 3.561773e-07
4-th excited: norm of the residual = 7.041609e-07
Davidson for MNDO-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7)
Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7)
Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10)
Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01
Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02
Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02
Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01
Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02
Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02
Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02
Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01
Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01
Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01
Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00
Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00
Elapsed time(omp) for the CIS = 0.523562[s].
********** DONE: MNDO-CIS **********
Summary for memory usage:
Max Heap: 0.248520[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.6[s]. <<<<<
>>>>> Elapsed time: 1[s]. <<<<<
>>>>> Elapsed time(OMP): 0.61087[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/ch4_cndo2.dat 0000644 0001750 0001750 00000011177 12423226372 015327 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:53:38 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C -5.638268e-01 4.868251e+00 0.000000e+00 -2.983643e-01 2.576167e+00 0.000000e+00
Atom coordinates: 1 H 1.101524e-01 2.961876e+00 1.889726e-01 5.829015e-02 1.567357e+00 1.000000e-01
Atom coordinates: 2 H 1.101872e-01 5.821426e+00 1.650962e+00 5.830857e-02 3.080566e+00 8.736515e-01
Atom coordinates: 3 H 1.101872e-01 5.821426e+00 -1.650962e+00 5.830857e-02 3.080566e+00 -8.736515e-01
Atom coordinates: 4 H -2.585834e+00 4.868276e+00 0.000000e+00 -1.368364e+00 2.576181e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -5.638268e-01 4.868251e+00 1.187306e-02 -2.983643e-01 2.576167e+00 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -5.638268e-01 4.868251e+00 1.186984e-02 -2.983643e-01 2.576167e+00 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | cndo/2 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | -0.29836427 | 2.57616749 | 0.00000000 | h | 0.05829015 | 1.56735749 | 0.10000000 | h | 0.05830857 |
3.08056568 | 0.87365150 | h | 0.05830857 | 3.08056568 | -0.87365150 | h | -1.36836427 | 2.57618068 | 0.00000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: CNDO/2-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 1.583399e-03 0.000000e+00
SCF iter 2 2.773294e-04 4.862928e-03
SCF iter 3 6.279672e-05 9.038170e-04
SCF iter 4 1.768805e-05 1.989607e-04
SCF iter 5 5.516178e-06 5.130893e-05
SCF iter 6 3.794775e-09 1.682934e-05 on
CNDO/2-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.287219e+00 -3.502728e+01
Energy of MO: 1 occ -7.426521e-01 -2.020875e+01
Energy of MO: 2 occ -7.302003e-01 -1.986992e+01
Energy of MO: 3 occ -7.161930e-01 -1.948876e+01
Energy of MO: 4 unocc 3.184999e-01 8.666892e+00
Energy of MO: 5 unocc 3.309781e-01 9.006444e+00
Energy of MO: 6 unocc 3.386957e-01 9.216453e+00
Energy of MO: 7 unocc 3.470115e-01 9.442738e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.010335e+01 -2.749284e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 9.720725e+00 2.645165e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02
Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02
Elapsed time(omp) for the SCF = 0.025837[s].
********** DONE: CNDO/2-SCF **********
Summary for memory usage:
Max Heap: 0.013136[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.029165[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg.dat 0000644 0001750 0001750 00000013156 12423226372 015743 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:28 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330623e-01 0.000000e+00
SCF iter 2 7.094566e-02 3.770471e-01
SCF iter 3 3.809637e-02 2.647375e-01
SCF iter 4 2.039204e-02 1.598982e-01
SCF iter 5 1.088625e-02 8.769416e-02
SCF iter 6 4.432294e-05 4.687882e-02 on
SCF iter 7 1.298476e-05 2.256345e-04 on
SCF iter 8 4.134800e-06 7.632600e-05 on
SCF iter 9 1.530547e-06 2.296559e-05 on
SCF iter 10 2.618402e-07 6.763177e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296600e+00 -3.528257e+01
Energy of MO: 1 occ -8.489860e-01 -2.310227e+01
Energy of MO: 2 occ -5.677530e-01 -1.544947e+01
Energy of MO: 3 occ -5.624206e-01 -1.530436e+01
Energy of MO: 4 occ -4.997217e-01 -1.359823e+01
Energy of MO: 5 occ -4.381053e-01 -1.192155e+01
Energy of MO: 6 occ -4.317509e-01 -1.174863e+01
Energy of MO: 7 unocc 1.407288e-01 3.829457e+00
Energy of MO: 8 unocc 1.509286e-01 4.107010e+00
Energy of MO: 9 unocc 1.615462e-01 4.395930e+00
Energy of MO: 10 unocc 1.659177e-01 4.514887e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903692e-01 5.180251e+00
Energy of MO: 13 unocc 1.963613e-01 5.343305e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185255e+01 5.946430e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
Elapsed time(omp) for the SCF = 0.050961[s].
********** DONE: PM3/PDDG-SCF **********
Summary for memory usage:
Max Heap: 0.214472[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.04[s]. <<<<<
>>>>> Elapsed time: 1[s]. <<<<<
>>>>> Elapsed time(OMP): 0.054018[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_pm3pddg_directCIS_singlet.dat 0000644 0001750 0001750 00000075205 12423226372 021364 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:29 <<<<<
********** START: Parse input **********
Total number of atoms: 8
Total number of valence AOs: 14
Total number of valence electrons: 14
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00
Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03
Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03
Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01
Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01
Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01
Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01
Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 7
Number of active Vir.: 7
Number of excited states: 49
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 7 | active_vir | 7 | nstates | 49 | cis_end | geometry |
c | 0.0000 | 0.0200 | 0.0000 | c | 1.4938 | -0.0150 | 0.0020 | h | -0.3500 |
1.0411 | 0.0010 | h | -0.3681 | -0.5205 | -0.9200 | h | -0.3700 | -0.5208 | 0.9016 |
h | 1.8519 | 0.5200 | -0.9007 | h | 1.8300 | 0.5240 | 0.9100 | h | 1.8600 |
-1.0401 | 0.0000 | geometry_end |
********** DONE: Parse input ***********
********** START: PM3/PDDG-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 3.779645e-01 0.000000e+00
SCF iter 1 1.330623e-01 0.000000e+00
SCF iter 2 7.094566e-02 3.770471e-01
SCF iter 3 3.809637e-02 2.647375e-01
SCF iter 4 2.039204e-02 1.598982e-01
SCF iter 5 1.088625e-02 8.769416e-02
SCF iter 6 4.432294e-05 4.687882e-02 on
SCF iter 7 1.298476e-05 2.256345e-04 on
SCF iter 8 4.134800e-06 7.632600e-05 on
SCF iter 9 1.530547e-06 2.296559e-05 on
SCF iter 10 2.618402e-07 6.763177e-06 on
PM3/PDDG-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.296600e+00 -3.528257e+01
Energy of MO: 1 occ -8.489860e-01 -2.310227e+01
Energy of MO: 2 occ -5.677530e-01 -1.544947e+01
Energy of MO: 3 occ -5.624206e-01 -1.530436e+01
Energy of MO: 4 occ -4.997217e-01 -1.359823e+01
Energy of MO: 5 occ -4.381053e-01 -1.192155e+01
Energy of MO: 6 occ -4.317509e-01 -1.174863e+01
Energy of MO: 7 unocc 1.407288e-01 3.829457e+00
Energy of MO: 8 unocc 1.509286e-01 4.107010e+00
Energy of MO: 9 unocc 1.615462e-01 4.395930e+00
Energy of MO: 10 unocc 1.659177e-01 4.514887e+00
Energy of MO: 11 unocc 1.792993e-01 4.879021e+00
Energy of MO: 12 unocc 1.903692e-01 5.180251e+00
Energy of MO: 13 unocc 1.963613e-01 5.343305e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -1.229907e+01 -3.346774e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 2.185255e+01 5.946430e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01
Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02
Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02
Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02
Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02
Elapsed time(omp) for the SCF = 0.046769[s].
********** DONE: PM3/PDDG-SCF **********
********** START: PM3/PDDG-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.069408[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9)
Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7)
Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7)
Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8)
Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8)
Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13)
Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7)
Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10)
Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11)
Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11)
Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10)
Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9)
Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12)
Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12)
Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13)
Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8)
Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9)
Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10)
Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12)
Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13)
Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11)
Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7)
Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7)
Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8)
Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9)
Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8)
Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10)
Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9)
Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10)
Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11)
Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12)
Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11)
Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12)
Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13)
Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13)
Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7)
Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8)
Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9)
Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10)
Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11)
Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12)
Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13)
Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7)
Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8)
Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9)
Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10)
Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11)
Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12)
Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01
Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02
Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02
Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01
Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01
Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01
Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02
Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01
Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02
Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02
Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01
Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02
Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02
Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02
Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02
Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02
Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01
Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01
Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02
Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01
Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01
Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01
Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01
Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01
Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01
Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01
Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01
Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01
Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01
Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02
Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01
Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02
Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01
Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02
Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02
Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02
Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01
Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01
Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01
Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01
Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01
Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01
Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02
Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01
Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01
Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01
Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01
Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01
Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01
Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02
Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02
Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02
Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01
Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01
Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01
Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02
Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01
Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01
Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02
Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02
Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02
Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02
Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01
Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01
Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01
Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01
Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01
Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02
Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01
Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02
Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02
Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01
Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02
Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01
Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01
Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01
Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02
Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01
Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02
Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01
Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02
Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02
Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02
Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02
Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02
Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01
Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01
Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01
Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01
Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01
Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01
Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02
Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01
Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01
Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01
Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02
Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01
Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01
Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01
Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00
Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00
Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01
Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02
Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02
Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00
Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00
Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00
Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00
Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01
Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00
Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01
Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02
Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02
Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01
Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00
Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00
Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01
Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01
Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01
Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02
Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02
Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00
Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01
Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00
Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01
Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02
Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01
Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02
Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01
Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02
Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01
Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00
Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00
Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02
Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00
Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01
Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01
Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02
Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01
Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01
Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00
Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02
Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01
Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00
Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00
Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02
Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02
Elapsed time(omp) for the CIS = 0.087504[s].
********** DONE: PM3/PDDG-CIS **********
Summary for memory usage:
Max Heap: 0.299200[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.12[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.138459[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/Test_Of_MolDS.rb 0000755 0001750 0001750 00000111164 12423226372 016020 0 ustar mbanck mbanck #!/usr/bin/env ruby
#//************************************************************************//
#// Copyright (C) 2011-2012 Mikiya Fujii //
#// Copyright (C) 2012-2013 Katsuhiko Nishimra //
#// //
#// This file is part of MolDS. //
#// //
#// MolDS is free software: you can redistribute it and/or modify //
#// it under the terms of the GNU General Public License as published by //
#// the Free Software Foundation, either version 3 of the License, or //
#// (at your option) any later version. //
#// //
#// MolDS is distributed in the hope that it will be useful, //
#// but WITHOUT ANY WARRANTY; without even the implied warranty of //
#// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
#// GNU General Public License for more details. //
#// //
#// You should have received a copy of the GNU General Public License //
#// along with MolDS. If not, see . //
#//************************************************************************//
Dir.chdir(File.dirname(__FILE__))
MolDSBin = "../src/molds".freeze
module AllInclude
def include? *arg
true
end
end
if ARGV.empty?
Tests = Object.new.extend(AllInclude)
else
Tests = ARGV.collect do |s|
File.basename(s, '.*')
end.freeze
end
class Tester
@@surfixDat = ".dat"
@@surfixInp = ".in"
@@tempFile = "temp.dat"
@@moldsBin = MolDSBin
@@command = "command: "
@@mpiCommand = "mpirun -np "
@@mpiProcesses = "2"
@@deleteDiff = " | gawk '{if(($2!=\"SCF\")&&($3!=\"iter\")){print $0}}' | gawk '{if(($4!=\"time:\")){print $0}}' | gawk '{if(($3!=\"Elapsed\")){print $0}}' | gawk '{if(($2!=\"Elapsed\")){print $0}}' | gawk '{if(($3!=\"Welcome\")){print $0}}' | gawk '{if(($7!=\"residual\")){print $0}}' | gawk '{if(($3!=\"mode(nmw):\") ){print $0}}' | gawk '{if( !(($3==\"mode(mw):\")&&($4<6)) ){print $0}}' | gawk '{if(($3!=\"Heap:\")){print $0}}'"
@@printed_section = []
def doesTestOmp(mklNumThreads, ompNumThreads)
return unless should_run?
ENV["MKL_NUM_THREADS"] = mklNumThreads
ENV["OMP_NUM_THREADS"] = ompNumThreads
puts < " + @@tempFile
@moldsCommandMPI = @@mpiCommand + @@mpiProcesses + " " + @@moldsBin + " " + @inputFile + " > " + @@tempFile
@diffCommand = "diff " + @outputFile + " " + @@tempFile
@title = title
# Update section title if given, otherwise reuse previous one.
@@section = section unless section.nil?
print_title
end
private
def should_run?
@should ||= Tests.include?(@prefix)
end
def print_title
return unless should_run?
unless @@printed_section.include?(@@section)
@@printed_section << @@section
puts @@section,''
end
puts @title, ''
end
end
puts <>> F8BT <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
prefix = "FNC1_rot120"
tester = Tester.new(prefix, <<"SECTION",<<"TITLE")
---------------------------------------------------
----------- Test of rotate ----------------------
---------------------------------------------------
SECTION
\t\t\t>>> F8BT <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
prefix = "FNC1_translate"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
----------- Test of translate -------------------
---------------------------------------------------
SECTION
\t\t\t>>> F8BT <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
prefix = "ch4_cndo2"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---------- Test of CNDO2/HF ---------
-------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_cndo2"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "h2s_cndo2"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> H2S <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_indo"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---------- Test of INDO/HF -----------
-------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_indo"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_zindos_directCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_zindos_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "h2s_zindos_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> H2S <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "h2o_zindos_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> H2O <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c4h4s_zindos_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C4H4S(Thiophene) <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_zindos_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of ZINDO/CIS-singlet ---------
---------- With Davidson for the CIS ---------
------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_zindos_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "h2s_zindos_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> H2S <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_zindos_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of ZINDO/HF-Force ------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_zindos_directCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of ZINDO/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_mndo"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---------- Test of MNDO/HF ----------
-------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_mndo_directCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_mndo_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of MNDO/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of MNDO/HF-Force ------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo_directCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of MNDO/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo_davidsonCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of MNDO/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_am1"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---------- Test of AM1/HF ------------
-------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_am1"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_am1_directCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of AM1/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_am1_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<\n
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_am1_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of AM1/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_am1_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_am1_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of AM1/HF-Force ------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_am1_directCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of AM1/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_am1_davidsonCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of AM1/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_pm3"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---------- Test of PM3/HF ------------
-------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_pm3_directCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of PM3/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_directCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "ch4_pm3_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of PM3/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> CH4 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"TITLE")
\t\t\t>>> C2H6 <<<\n
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of PM3/HF-Force --------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_directCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of PM3/CIS-singlet-force --------
---------- Without Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_davidsonCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of PM3/CIS-singlet-force --------
---------- With Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---------- Test of PM3/PDDG/HF ------------
-------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_directCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of PM3/PDDG/CIS-singlet ---------
---------- Without Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_davidsonCIS_singlet"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---------- Test of PM3/PDDG/CIS-singlet ---------
---------- With Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of PM3/PDDG/HF-Force ---------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_directCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
--------- Test of PM3/PDDG/CIS-singlet-force ----
--------- Without Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_davidsonCIS_singlet_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
--------- Test of PM3/PDDG/CIS-singlet-force ----
--------- With Davidson for the CIS --------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_opt_steepest"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
------ Test of PM3/PDDG/Steepest Descent ------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<\n
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_opt_conjugate"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---- Test of PM3/PDDG/Conjugate gradient ------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_opt_bfgs"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
------ Test of PM3/PDDG/BFGS ------------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_opt_gediis"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
------ Test of PM3/PDDG/GEDIIS ----------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_MC"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
--------- Test of PM3/HF-MC ---------------------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_directCIS_singlet_MC"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
--------- Test of PM3/CIS-singlet-MC ----------
--------- Without Davidson for the CIS ----------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_rpmd"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
------------------------------------------------
---------- Test of PM3/PDDG/RPMD -------------
------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3pddg_davidsonCIS_singlet_rpmd"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
--------- Test of PM3/PDDG/CIS/RPMD ---------
--------- With Davidson for the CIS ---------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3d"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
------------ Test of PM3-D/HF -------------
-------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_vdw"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
------ Test of vdw correction in PM3/HF ---------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_vdw_force"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
---- Test of vdw correction in PM3/HF-Force -----
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_pm3_vdw_MC"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
------ Test of vdw correction in PM3/HF-MC ------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6-h2o-cluster_pm3pddg_freq"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
---- Test of PM3/PDDG/HF/FREQUENCIES ---
-------------------------------------------
SECTION
\t\t\t>>> C2H6 H2O cluster <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6-nh3-cluster_pm3d_freq"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
-------------------------------------------
----- Test of PM3-D/HF/FREQUENCIES ----
-------------------------------------------
SECTION
\t\t\t>>> C2H6 NH3 cluster <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "4"
ompNumThreads = "2"
tester.doesTestMpi(mklNumThreads,ompNumThreads)
prefix = "c2h6_mndo_directCIS_singlet_force_heap_limit"
tester = Tester.new(prefix, <<"SECTION", <<"TITLE")
---------------------------------------------------
----------- Test of limitation of Heap ----------
---------------------------------------------------
SECTION
\t\t\t>>> C2H6 <<<
TITLE
mklNumThreads = "1"
ompNumThreads = "1"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
mklNumThreads = "2"
ompNumThreads = "2"
tester.doesTestOmp(mklNumThreads,ompNumThreads)
system("rm -rf temp.dat")
molds-0.3.1/test/ch4_pm3_directCIS_singlet.dat 0000644 0001750 0001750 00000033550 12423226372 020436 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/2/12(Thu.) 4:54:12 <<<<<
********** START: Parse input **********
Total number of atoms: 5
Total number of valence AOs: 8
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 C 1.223388e+00 1.549823e+00 0.000000e+00 6.473890e-01 8.201310e-01 0.000000e+00
Atom coordinates: 1 H 1.897366e+00 -3.565516e-01 1.889726e-01 1.004043e+00 -1.886790e-01 1.000000e-01
Atom coordinates: 2 H 1.897402e+00 2.502997e+00 1.650963e+00 1.004062e+00 1.324529e+00 8.736520e-01
Atom coordinates: 3 H 1.897402e+00 2.502997e+00 -1.650963e+00 1.004062e+00 1.324529e+00 -8.736520e-01
Atom coordinates: 4 H -7.986191e-01 1.549848e+00 0.000000e+00 -4.226110e-01 8.201440e-01 0.000000e+00
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: 1.223388e+00 1.549823e+00 1.187306e-02 6.473890e-01 8.201309e-01 6.282952e-03
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: 1.223388e+00 1.549823e+00 1.186984e-02 6.473890e-01 8.201309e-01 6.281250e-03
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 4
Number of excited states: 16
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: no
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | pm3 | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | no | active_occ | 4 | active_vir | 4 | nstates | 16 | cis_end | geometry |
c | 0.647389 | 0.820131 | 0.000000 | h | 1.004043 | -0.188679 | 0.100000 | h | 1.004062 |
1.324529 | 0.873652 | h | 1.004062 | 1.324529 | -0.873652 | h | -0.422611 | 0.820144 | 0.000000 |
geometry_end |
********** DONE: Parse input ***********
********** START: PM3-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 5.000000e-01 0.000000e+00
SCF iter 1 1.757835e-01 0.000000e+00
SCF iter 2 1.012048e-01 4.015232e-01
SCF iter 3 5.974196e-02 2.545605e-01
SCF iter 4 3.543926e-02 1.775382e-01
SCF iter 5 2.103250e-02 1.112677e-01
SCF iter 6 4.288957e-05 6.732340e-02 on
SCF iter 7 1.431163e-05 1.425692e-04 on
SCF iter 8 1.199974e-05 3.566057e-05 on
SCF iter 9 4.763709e-06 3.286190e-05 on
SCF iter 10 2.003048e-07 1.334285e-05 on
PM3-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -1.108464e+00 -3.016308e+01
Energy of MO: 1 occ -5.120541e-01 -1.393381e+01
Energy of MO: 2 occ -5.040072e-01 -1.371484e+01
Energy of MO: 3 occ -4.950494e-01 -1.347109e+01
Energy of MO: 4 unocc 1.586576e-01 4.317327e+00
Energy of MO: 5 unocc 1.671379e-01 4.548089e+00
Energy of MO: 6 unocc 1.714483e-01 4.665382e+00
Energy of MO: 7 unocc 1.754100e-01 4.773187e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -6.632910e+00 -1.804921e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 7.590546e+00 2.065509e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02
Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02
Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02
Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02
Elapsed time(omp) for the SCF = 0.022920[s].
********** DONE: PM3-SCF **********
********** START: PM3-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.002318[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Direct-CIS =====
====== DONE: Direct-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5)
Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4)
Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4)
Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4)
Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6)
Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7)
Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7)
Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5)
Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6)
Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4)
Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6)
Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7)
Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4)
Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5)
Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6)
Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01
Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01
Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00
Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00
Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01
Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01
Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01
Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01
Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01
Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01
Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01
Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02
Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01
Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01
Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01
Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01
Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01
Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01
Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00
Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00
Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01
Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01
Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01
Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01
Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01
Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01
Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01
Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01
Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02
Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01
Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01
Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01
Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01
Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00
Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00
Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00
Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01
Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01
Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02
Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02
Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02
Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01
Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01
Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01
Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02
Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01
Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01
Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01
Elapsed time(omp) for the CIS = 0.007097[s].
********** DONE: PM3-CIS **********
Summary for memory usage:
Max Heap: 0.094520[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.03[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.0337441[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/c2h6_am1_directCIS_singlet.in 0000644 0001750 0001750 00000001301 12423226372 020324 0 ustar mbanck mbanck THEORY
am1
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6-nh3-cluster_pm3d_freq.in 0000644 0001750 0001750 00000001470 12423226372 020264 0 ustar mbanck mbanck THEORY
pm3-d
THEORY_END
SCF
max_iter 500
rms_density 1e-6
damping_thresh 1.0
damping_weight 0.9
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
FREQUENCIES
electronic_state 0
FREQUENCIES_END
// c2h6-nh3 cluster (optimized with pm3-d)
GEOMETRY
C 3.355284e-02 -3.429145e-02 -6.950791e-02
C 1.521010e+00 3.312518e-02 6.794435e-02
H -4.186633e-01 9.571554e-01 -4.906945e-02
H -2.540791e-01 -5.072493e-01 -1.008334e+00
H -4.106716e-01 -6.146940e-01 7.389559e-01
H 1.966792e+00 6.113421e-01 -7.398448e-01
H 1.810317e+00 5.039846e-01 1.006119e+00
H 1.976887e+00 -9.822872e-01 4.636385e-02
N 2.650863e+00 -2.658168e+00 3.721047e-03
H 1.914828e+00 -3.291358e+00 -1.010495e-01
H 3.266869e+00 -2.764738e+00 -7.463073e-01
H 3.125594e+00 -2.861722e+00 8.323088e-01
GEOMETRY_END
molds-0.3.1/test/h2s_zindos_davidsonCIS_singlet.dat 0000644 0001750 0001750 00000020563 12423226372 021620 0 ustar mbanck mbanck
>>>>> Welcome to the MolDS world at 2013/12/19(Thu.) 19:52:19 <<<<<
********** START: Parse input **********
Total number of atoms: 3
Total number of valence AOs: 6
Total number of valence electrons: 8
| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Atom coordinates: 0 S -1.056922e+00 8.913801e-01 5.669178e-01 -5.592990e-01 4.716980e-01 3.000000e-01
Atom coordinates: 1 H 1.418619e+00 8.913801e-01 0.000000e+00 7.507010e-01 4.716980e-01 0.000000e+00
Atom coordinates: 2 H -1.883275e+00 3.224927e+00 -3.779452e-01 -9.965860e-01 1.706558e+00 -2.000000e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Mass: -1.008149e+00 9.603925e-01 5.222083e-01 -5.334893e-01 5.082178e-01 2.763407e-01
| x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] |
Center of Core: -1.008169e+00 9.603639e-01 5.222269e-01 -5.335000e-01 5.082027e-01 2.763506e-01
SCF conditions:
Max iterations: 50
RMS density: 1.000000e-06
Damping threshold: 1.000000e+00
Damping weight: 0.000000e+00
DIIS number of error vectors: 5
DIIS starting error: 1.000000e-01
DIIS ending error: 2.000000e-08
van der Waals (vdW) correction: no
Memory conditions:
Heap limit: 2.560000e+02[MB]
CIS conditions:
Number of active Occ.: 4
Number of active Vir.: 2
Number of excited states: 3
Number of printed coefficients of CIS-eigenvector: 1
CIS-Davidson: yes
Max iterations for the Davidson: 200
Max dimensions for the Davidson: 8
Norm tolerance for the residual of the Davidson: 1.000000e-06
Exciton energies: no
All transition dipole moments: no
Input terms:
theory | zindo/s | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 |
damping_weight | 0.0 | diis_num_error_vect | 5 | diis_start_error | 0.1 | diis_end_error | 0.00000002 | scf_end | cis |
davidson | yes | active_occ | 4 | active_vir | 2 | nstates | 3 | max_iter | 200 |
max_dim | 8 | norm_tol | 0.000001 | cis_end | geometry | s | -0.559299 | 0.471698 | 0.300000 |
h | 0.750701 | 0.471698 | 0.000000 | h | -0.996586 | 1.706558 | -0.200000 | geometry_end |
********** DONE: Parse input ***********
********** START: ZINDO/S-SCF **********
| RMS density | DIIS error | DIIS on/off | damping on/off |
SCF iter 0 6.666667e-01 0.000000e+00
SCF iter 1 3.887734e-01 0.000000e+00
SCF iter 2 3.202016e-02 9.382417e-01
SCF iter 3 3.956993e-03 1.033860e-01
SCF iter 4 6.297124e-04 1.118380e-02
SCF iter 5 2.379364e-04 1.417496e-03
SCF iter 6 4.384305e-06 4.129754e-04 on
SCF iter 7 4.681450e-07 1.040225e-05 on
ZINDO/S-SCF met convergence criterion(^^b
| i-th | occ/unocc | e[a.u.] | e[eV] |
Energy of MO: 0 occ -9.222316e-01 -2.509540e+01
Energy of MO: 1 occ -5.958873e-01 -1.621505e+01
Energy of MO: 2 occ -4.857460e-01 -1.321793e+01
Energy of MO: 3 occ -4.086738e-01 -1.112067e+01
Energy of MO: 4 unocc 9.853610e-02 2.681325e+00
Energy of MO: 5 unocc 1.278857e-01 3.479974e+00
| [a.u.] | [eV] |
Electronic energy(SCF): -8.467492e+00 -2.304140e+02
Note that this electronic energy includes core-repulsions.
| [a.u.] | [eV] |
Core repulsion energy: 4.873186e+00 1.326072e+02
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00
| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00
| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]|
Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01
Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01
Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01
Elapsed time(omp) for the SCF = 0.023222[s].
********** DONE: ZINDO/S-SCF **********
********** START: ZINDO/S-CIS **********
----------- START: Calculation of the CIS matrix -----------
Elapsed time(omp) for the calc. of the CIS matrix = 0.000425[s].
----------- DONE: Calculation of the CIS matrix -----------
====== START: Davidson-CIS =====
Davidson iter=0
1-th excited: norm of the residual = 4.583679e-17
2-th excited: norm of the residual = 5.832975e-17
3-th excited: norm of the residual = 7.153482e-02
Davidson iter=1
1-th excited: norm of the residual = 8.619124e-17
2-th excited: norm of the residual = 1.356343e-16
3-th excited: norm of the residual = 3.179950e-03
Davidson iter=2
1-th excited: norm of the residual = 6.716761e-17
2-th excited: norm of the residual = 1.805788e-16
3-th excited: norm of the residual = 1.855425e-03
Davidson iter=3
1-th excited: norm of the residual = 5.302999e-17
2-th excited: norm of the residual = 1.195034e-16
3-th excited: norm of the residual = 1.158656e-04
Davidson iter=4
1-th excited: norm of the residual = 2.517463e-17
2-th excited: norm of the residual = 1.116522e-16
3-th excited: norm of the residual = 2.943814e-06
Davidson iter=5
1-th excited: norm of the residual = 3.034868e-17
2-th excited: norm of the residual = 1.954274e-17
3-th excited: norm of the residual = 7.434778e-17
Davidson for ZINDO/S-CIS met convergence criterion(^^b
====== DONE: Davidson-CIS =====
| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |
Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4)
Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5)
Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4)
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00
Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00
Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00
Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00
| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00
Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00
Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00
Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00
| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] |
Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01
Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02
Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00
Elapsed time(omp) for the CIS = 0.002887[s].
********** DONE: ZINDO/S-CIS **********
Summary for memory usage:
Max Heap: 0.017172[MB].
Current Heap(Leaked): 0.000000[MB].
>>>>> The MolDS finished normally! <<<<<
>>>>> CPU time: 0.04[s]. <<<<<
>>>>> Elapsed time: 0[s]. <<<<<
>>>>> Elapsed time(OMP): 0.03215[s]. <<<<<
>>>>> See you. <<<<<
molds-0.3.1/test/FNC4_PNC2-2.in 0000644 0001750 0001750 00000100011 12423226372 015017 0 ustar mbanck mbanck THEORY
//cndo/2
//indo
zindo/s
//none
//principal_axes
//translate
//rotate
THEORY_END
SCF
max_iter 100
rms_density 0.000001
damping_thresh 10
damping_weight 0.98
diis_start_error 0.010
diis_end_error 0.0
diis_num_error_vect 5
SCF_END
CIS
davidson yes
active_occ 10
active_vir 10
max_iter 100
max_dim 100
norm_tol 0.000001
nstates 10
CIS_END
GEOMETRY
C -23.68849 1.68954 -0.60930
N -18.78448 3.38960 -0.10899
N -16.41815 3.33783 0.54861
S -17.76653 4.43964 0.90074
C -10.99275 0.45113 -1.66459
N -6.21478 1.53878 -2.40409
N -3.77771 1.67166 -2.59712
S -5.10656 1.78568 -3.76830
H -26.71663 1.06322 -4.96949
H -24.24134 0.99568 -5.03564
H -27.89410 1.43075 -2.80714
H -26.57207 1.72785 -0.71426
H -21.99137 1.01042 -4.67807
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H -14.74820 1.94014 1.77300
H -12.36383 2.00310 2.28670
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H -7.66871 2.00245 2.16709
H -8.17480 0.28348 -1.78598
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H -24.76295 3.16520 0.59132
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H -11.85460 -1.30293 -2.64378
C 1.51917 1.12397 1.32532
N 6.32068 3.05147 2.47209
N 8.77444 3.09580 2.61605
S 7.46926 3.37637 3.78940
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N 20.76126 2.35183 -3.73505
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C -19.92522 -1.98480 -0.20270
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C -19.53510 -1.10102 2.02596
C -20.41401 -1.39162 0.97273
C -16.38990 -2.13153 0.83277
C -15.52830 -2.66113 -0.13574
C -14.15765 -2.72617 0.14437
C -13.65857 -2.29879 1.39857
C -14.57079 -1.77208 2.34042
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C -17.06125 -1.17334 2.85093
C -12.20661 -2.41748 1.71432
C -11.44865 -3.47351 1.17774
C -10.08105 -3.56636 1.42229
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C -7.43963 -2.55699 3.72294
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C 9.10203 2.50890 0.27772
C 8.46366 2.22488 -0.94533
C 11.26959 1.95869 1.44989
C 10.58565 2.53083 0.35098
C 11.34035 3.09274 -0.69927
C 12.73253 3.07556 -0.60681
C 13.36890 2.51898 0.49361
C 12.67248 1.97077 1.50761
C 15.65024 2.17958 1.18580
C 14.68789 2.60304 0.34603
C 14.99400 3.20848 -0.86572
C 16.32293 3.39662 -1.25846
C 17.35070 2.92500 -0.41272
C 16.99688 2.32846 0.82063
C 18.77935 3.00090 -0.81769
C 19.76774 3.33413 0.13232
C 21.11960 3.36504 -0.23621
C 21.48923 3.05515 -1.54889
C 20.49529 2.70723 -2.46660
C 19.20574 2.68161 -2.12726
C 19.38041 -1.15069 0.09526
C 19.71817 -1.77882 -1.11652
C 20.95115 -1.52405 -1.72356
C 21.85968 -0.64880 -1.12315
C 21.53657 -0.02690 0.08531
C 20.30007 -0.26907 0.68991
C -17.73968 4.30717 -4.38006
C -17.45256 5.04719 -3.20545
C -18.52910 5.61857 -2.49349
C -20.06895 4.69022 -4.11368
C -19.06602 4.13287 -4.81705
C -21.37735 4.62826 -4.34195
C -22.06171 3.97342 -5.37448
C -23.46403 4.02964 -5.38979
C -24.16136 4.72860 -4.38731
C -23.46251 5.39108 -3.36729
C -22.06600 5.33145 -3.36338
C -19.82534 5.44047 -2.97419
C -16.05723 5.15422 -2.68775
C -15.17612 4.05591 -2.79343
C -13.91556 4.09963 -2.18381
C -13.53879 5.22179 -1.43593
C -14.40392 6.32496 -1.39905
C -15.59122 6.30429 -2.00702
C -11.04930 5.33528 -1.13380
C -12.33696 5.17469 -0.58932
C -12.48529 4.97098 0.79524
C -11.35777 4.92161 1.62171
C -10.08984 5.09666 1.04461
C -9.94468 5.30175 -0.26784
C -7.92270 5.31011 0.77205
C -8.90688 5.10232 1.65570
C -8.66305 4.94039 2.97419
C -7.34288 5.00505 3.44377
C -6.28617 5.22886 2.54399
C -6.57773 5.37249 1.17247
C 15.85505 -2.11665 0.12913
C 16.89848 -1.30464 -0.10127
C 16.83047 -0.32601 -1.20743
C 15.69528 -0.08215 -1.85636
C 14.41180 -0.78686 -1.48518
C 14.62589 -2.10764 -0.73366
C 17.90948 -2.09023 4.91494
C 18.95060 -2.63642 4.15034
C 19.00705 -2.40809 2.77274
C 18.02036 -1.63840 2.13314
C 16.97639 -1.09837 2.90498
C 16.92231 -1.32201 4.28319
C -24.03576 1.33401 -2.89219
C -24.67223 1.52508 -1.73334
C -26.07106 1.56689 -1.65981
C -26.81281 1.40012 -2.83790
C -26.14822 1.19271 -4.05774
C -24.74614 1.15432 -4.09256
C -21.10069 1.58309 -0.95657
C -22.42570 1.54819 -1.41647
C -22.71576 1.34535 -2.70714
C -21.75210 1.17469 -3.63616
C -20.40407 1.21195 -3.24690
C -20.06071 1.41653 -1.89278
C -18.08891 2.34735 -0.59854
C -16.80320 2.31149 -0.23271
C -15.93139 1.28813 -0.67278
C -16.45338 0.32831 -1.56283
C -17.78968 0.38453 -1.96550
C -18.63867 1.38748 -1.47055
C -13.52176 0.78054 -1.19121
C -12.17510 0.82259 -0.82122
C -11.78495 1.26720 0.37727
C -12.67796 1.66037 1.31017
C -14.05063 1.63609 1.00747
C -14.49373 1.22806 -0.27377
C 7.84521 -5.88766 0.19721
C 6.49892 -6.06964 0.55003
C 5.56052 -6.31258 -0.46549
C 5.92828 -6.36114 -1.74744
C 7.25775 -6.17504 -2.14218
C 8.24258 -5.94673 -1.15867
C 11.56143 -6.56843 -2.88824
C 10.20716 -6.64018 -2.55685
C 9.67458 -5.82856 -1.53849
C 10.52969 -4.93630 -0.86685
C 11.88704 -4.87239 -1.19508
C 12.41525 -5.68967 -2.20559
C 14.20843 -5.55286 -3.93017
C 13.47428 -4.75561 -4.82571
C 13.83800 -4.67760 -6.17197
C 14.94310 -5.39511 -6.64804
C 15.67270 -6.20353 -5.76343
C 15.30400 -6.28783 -4.41768
C 2.84963 3.43100 -1.18927
C 2.06702 2.69203 -0.38036
C 2.60261 1.90828 0.63311
C 3.98441 1.84944 0.84385
C 4.82195 2.59472 -0.00782
C 4.24215 3.38558 -1.02381
C 0.74792 2.53118 -0.43136
C -0.13492 3.13283 -1.24666
C -1.49292 2.79619 -1.15506
C -1.93784 1.77702 -0.27400
C -0.99020 1.18408 0.59090
C 0.34441 1.59547 0.50954
C -3.97808 1.05401 1.01594
C -3.38450 1.40212 -0.21213
C -4.22839 1.47408 -1.34336
C -5.55691 1.37025 -1.24171
C -6.19399 1.12813 -0.00108
C -5.36703 0.91593 1.11857
C -7.68074 1.13972 0.16301
C -8.27506 1.62522 1.35441
C -9.67488 1.66954 1.48643
C -10.45146 1.26234 0.45975
C -9.92239 0.80127 -0.67638
C -8.54281 0.70933 -0.86624
C 6.88894 -1.22032 -2.45283
C 7.87420 -1.64934 -1.54130
C 7.47998 -2.35394 -0.38532
C 6.12990 -2.67137 -0.18178
C 5.18724 -2.26321 -1.13911
C 5.54878 -1.54604 -2.20620
C 3.70198 -6.71938 -1.55317
C 4.24823 -6.52247 -0.34880
C 3.50641 -6.54052 0.77980
C 2.11890 -6.75652 0.69090
C 1.51045 -6.95367 -0.57006
C 2.32977 -6.93629 -1.71496
C 0.04536 -7.15181 -0.69634
C -0.47305 -8.06100 -1.63547
C -1.85279 -8.20917 -1.79393
C -2.22692 -6.56482 -0.05932
C -0.84772 -6.41479 0.09944
C -5.75142 -7.58340 -5.21127
C -6.39076 -8.29782 -4.18694
C -4.58407 -6.86489 -4.92284
C -4.06478 -6.85514 -3.62633
C -4.69989 -7.56708 -2.59293
C -5.86747 -8.29297 -2.89036
C -6.97875 -7.04004 4.58230
C -5.94059 -6.11421 4.77424
C -5.36034 -5.95279 6.03425
C -5.80637 -6.71755 7.12089
C -6.83282 -7.65607 6.92909
C -7.41363 -7.81704 5.66750
C -9.05894 -6.99161 3.18439
C -9.77942 -7.55959 2.11536
C -11.16116 -7.36455 2.00039
C -11.85865 -6.62059 2.96622
C -11.14681 -6.06725 4.04066
C -9.76935 -6.25457 4.15053
C -18.29151 -5.39185 1.93409
C -17.39421 -5.91034 2.86774
C -17.84177 -6.26154 4.24750
C -18.89408 -5.30143 4.74717
C -19.76736 -4.75801 3.87895
C -19.67810 -5.00313 2.38266
H -15.80317 -5.66772 0.66498
H 5.74113 -7.94658 -4.07919
H 3.54853 -5.69489 -4.18767
H 14.48808 -5.63941 -8.72972
H 15.91143 -6.78231 7.45117
H 16.87594 -2.78772 6.66188
H -24.82428 0.60842 0.91339
H -18.16485 -1.70565 4.66137
H -17.33268 -7.90020 6.44268
H -5.33399 -5.46995 8.79994
H 4.21764 6.82814 4.87408
H 2.29419 1.29141 3.36097
H 14.62953 10.18974 0.91468
H -8.74040 7.06518 -2.11058
H 5.26133 -1.17030 -5.03134
H -6.52071 -6.54326 -6.92463
H -20.38352 7.94577 -1.81846
H -22.31286 5.79871 -0.57667
H -22.96852 3.25130 0.74059
H -15.96784 0.49414 3.74815
H 2.63410 4.01535 4.70343
H -8.26876 3.41315 -1.22229
H -11.76369 1.14213 -3.59216
H 12.63069 5.33925 -2.26642
H 15.69352 7.12974 -1.13493
H 13.56385 1.71539 -2.74932
H -7.37849 -2.25041 -7.69160
H -11.04875 -1.65572 -1.07056
H -15.22831 -5.48112 6.51777
H -5.54110 -1.36110 7.98958
H 0.91349 -0.95307 1.62572
H 3.12209 0.52716 -3.57212
H 14.84745 -1.48811 -8.68012
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3.in 0000644 0001750 0001750 00000001167 12423226372 014741 0 ustar mbanck mbanck THEORY
pm3
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/test/c2h6_pm3pddg_directCIS_singlet_force.in 0000644 0001750 0001750 00000001403 12423226372 022365 0 ustar mbanck mbanck THEORY
pm3/pddg
THEORY_END
SCF
max_iter 50
rms_density 0.000001
damping_thresh 1.0
damping_weight 0.0
diis_num_error_vect 5
diis_start_error 0.1
diis_end_error 0.00000002
SCF_END
MD
total_steps 5
electronic_state 1
dt 0.05
MD_END
CIS
davidson no
active_occ 7
active_vir 7
nstates 49
CIS_END
GEOMETRY
C 0.0000 0.0200 0.0000
C 1.4938 -0.0150 0.0020
H -0.3500 1.0411 0.0010
H -0.3681 -0.5205 -0.9200
H -0.3700 -0.5208 0.9016
H 1.8519 0.5200 -0.9007
H 1.8300 0.5240 0.9100
H 1.8600 -1.0401 0.0000
GEOMETRY_END
molds-0.3.1/src/ 0000755 0001750 0001750 00000000000 12423226357 012676 5 ustar mbanck mbanck molds-0.3.1/src/Main.cpp 0000644 0001750 0001750 00000005300 12423226355 014262 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#include
#include
#include
#include
#include
#include
#include
#include"base/Enums.h"
#include"base/Uncopyable.h"
#include"base/PrintController.h"
#include"base/MolDSException.h"
#include"base/MallocerFreer.h"
#include"mpi/MpiInt.h"
#include"mpi/MpiProcess.h"
#include"base/EularAngle.h"
#include"base/RealSphericalHarmonicsIndex.h"
#include"base/atoms/Atom.h"
#include"base/Molecule.h"
#include"base/MolDS.h"
using namespace std;
using namespace MolDS_base;
int main(int argc, char *argv[]){
string optionHelp="-h";
string optionVersion="-v";
string messageHelp="See README.txt: \"http://sourceforge.jp/projects/molds/scm/svn/blobs/head/tags/0.3.1/doc/README.txt\"\n";
string messageVersion="MolDS 0.3.1\n";
for(int i=0; i molds(new MolDS_base::MolDS());
molds->Run(argc, argv);
MolDS_mpi::MpiProcess::DeleteInstance();
}
catch(exception& ex){
cout << ex.what();
}
return 0;
}
molds-0.3.1/src/md/ 0000755 0001750 0001750 00000000000 12423226356 013275 5 ustar mbanck mbanck molds-0.3.1/src/md/MD.h 0000644 0001750 0001750 00000005566 12423226356 013762 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_MD
#define INCLUDED_MD
namespace MolDS_md{
/***
* Velocty Verlet is used here.
*/
class MD : public MolDS_base::PrintController{
public:
MD();
~MD();
void SetMolecule(MolDS_base::Molecule* molecule);
void DoMD();
private:
std::string messageinitialConditionMD;
std::string messageStartMD;
std::string messageEndMD;
std::string messageStartStepMD;
std::string messageEndStepMD;
std::string messageEnergies;
std::string messageEnergiesTitle;
std::string messageCoreKineticEnergy;
std::string messageCoreRepulsionEnergy;
std::string messageVdWCorrectionEnergy;
std::string messageElectronicEnergy;
std::string messageElectronicEnergyVdW;
std::string messageTotalEnergy;
std::string messageErrorEnergy;
std::string messageTime;
std::string errorMessageNotEnebleTheoryType;
std::string errorMessageTheoryType;
MolDS_base::Molecule* molecule;
std::vector enableTheoryTypes;
void CheckEnableTheoryType(MolDS_base::TheoryType theoryType);
void SetMessages();
void SetEnableTheoryTypes();
void UpdateMomenta (const MolDS_base::Molecule& molecule, double const* const* matrixForce, double dt) const;
void UpdateCoordinates( MolDS_base::Molecule& molecule, double dt) const;
void OutputEnergies(boost::shared_ptr electronicStructure, double initialEnergy);
double OutputEnergies(boost::shared_ptr electronicStructure);
};
}
#endif
molds-0.3.1/src/md/MD.cpp 0000644 0001750 0001750 00000026444 12423226356 014313 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include"../config.h"
#include"../base/Enums.h"
#include"../base/Uncopyable.h"
#include"../base/PrintController.h"
#include"../base/MolDSException.h"
#include"../base/MallocerFreer.h"
#include"../mpi/MpiInt.h"
#include"../mpi/MpiProcess.h"
#include"../base/EularAngle.h"
#include"../base/Parameters.h"
#include"../base/RealSphericalHarmonicsIndex.h"
#include"../base/atoms/Atom.h"
#include"../base/Molecule.h"
#include"../base/ElectronicStructure.h"
#include"../base/factories/ElectronicStructureFactory.h"
#include"MD.h"
using namespace std;
using namespace MolDS_base;
using namespace MolDS_base_atoms;
using namespace MolDS_base_factories;
namespace MolDS_md{
MD::MD(){
this->molecule = NULL;
this->SetMessages();
this->SetEnableTheoryTypes();
//this->OutputLog("MD created \n");
}
MD::~MD(){
//this->OutputLog("MD deleted\n");
}
void MD::SetMolecule(Molecule* molecule){
// check enable electonic theory
this->molecule = molecule;
}
void MD::DoMD(){
this->OutputLog(this->messageStartMD);
// malloc electornic structure
TheoryType theory = Parameters::GetInstance()->GetCurrentTheory();
this->CheckEnableTheoryType(theory);
boost::shared_ptr electronicStructure(ElectronicStructureFactory::Create());
electronicStructure->SetMolecule(this->molecule);
electronicStructure->SetCanOutputLogs(this->CanOutputLogs());
this->molecule->SetCanOutputLogs(this->CanOutputLogs());
int totalSteps = Parameters::GetInstance()->GetTotalStepsMD();
int elecState = Parameters::GetInstance()->GetElectronicStateIndexMD();
double dt = Parameters::GetInstance()->GetTimeWidthMD();
double time = 0.0;
bool requireGuess = false;
double initialEnergy = 0.0;
double const* const* matrixForce = NULL;
// initial calculation
electronicStructure->DoSCF();
if(Parameters::GetInstance()->RequiresCIS()){
electronicStructure->DoCIS();
}
matrixForce = electronicStructure->GetForce(elecState);
// output initial conditions
this->OutputLog(this->messageinitialConditionMD);
initialEnergy = this->OutputEnergies(electronicStructure);
this->OutputLog("\n");
this->molecule->OutputConfiguration();
this->molecule->OutputXyzCOM();
this->molecule->OutputXyzCOC();
this->molecule->OutputMomenta();
for(int s=0; sOutputLog(boost::format("%s%d\n") % this->messageStartStepMD.c_str() % (s+1) );
// update momenta & coordinates
this->UpdateMomenta (*this->molecule, matrixForce, dt);
this->UpdateCoordinates(*this->molecule, dt);
// update electronic structure
electronicStructure->DoSCF(requireGuess);
if(Parameters::GetInstance()->RequiresCIS()){
electronicStructure->DoCIS();
}
// update force
matrixForce = electronicStructure->GetForce(elecState);
// update momenta
this->UpdateMomenta(*this->molecule, matrixForce, dt);
// Broadcast to all processes
int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank();
this->molecule->BroadcastPhaseSpacePointToAllProcesses(root);
// output results
this->OutputEnergies(electronicStructure, initialEnergy);
this->molecule->OutputConfiguration();
this->molecule->OutputXyzCOM();
this->molecule->OutputXyzCOC();
this->molecule->OutputMomenta();
this->OutputLog(boost::format("%s%lf\n") % this->messageTime.c_str()
% (dt*static_cast(s+1)/Parameters::GetInstance()->GetFs2AU()));
this->OutputLog(boost::format("%s%d\n") % this->messageEndStepMD.c_str() % (s+1) );
}
this->OutputLog(this->messageEndMD);
}
void MD::UpdateMomenta(const Molecule& molecule, double const* const* matrixForce, double dt) const{
#pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE)
for(int a=0; aGetPxyz()[i] += 0.5*dt*(matrixForce[a][i]);
}
}
}
void MD::UpdateCoordinates(Molecule& molecule, double dt) const{
#pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE)
for(int a=0; aGetAtomicMass() - static_cast(atom->GetNumberValenceElectrons());
for(int i=0; iGetXyz()[i] += dt*atom->GetPxyz()[i]/coreMass;
}
}
molecule.CalcBasicsConfiguration();
}
void MD::SetMessages(){
this->errorMessageTheoryType = "\ttheory type = ";
this->errorMessageNotEnebleTheoryType
= "Error in md::MD::CheckEnableTheoryType: Non available theory is set.\n";
this->messageStartMD = "********** START: Molecular dynamics **********\n";
this->messageEndMD = "********** DONE: Molecular dynamics **********\n";
this->messageinitialConditionMD = "\n\t========= Initial conditions \n";
this->messageStartStepMD = "\n\t========== START: MD step ";
this->messageEndStepMD = "\t========== DONE: MD step ";
this->messageEnergies = "\tEnergies:\n";
this->messageEnergiesTitle = "\t\t|\tkind\t\t\t| [a.u.] | [eV] | \n";
this->messageCoreKineticEnergy = "Core kinetic: ";
this->messageCoreRepulsionEnergy = "Core repulsion: ";
this->messageVdWCorrectionEnergy = "VdW correction: ";
this->messageElectronicEnergy = "Electronic\n\t\t(inc. core rep.):";
this->messageElectronicEnergyVdW = "Electronic\n\t\t(inc. core rep. and vdW):";
this->messageTotalEnergy = "Total: ";
this->messageErrorEnergy = "Error: ";
this->messageTime = "\tTime in [fs]: ";
}
double MD::OutputEnergies(boost::shared_ptr electronicStructure){
int elecState = Parameters::GetInstance()->GetElectronicStateIndexMD();
double eV2AU = Parameters::GetInstance()->GetEV2AU();
double coreKineticEnergy = 0.0;
for(int a=0; amolecule->GetNumberAtoms(); a++){
Atom* atom = this->molecule->GetAtom(a);
double coreMass = atom->GetAtomicMass() - static_cast(atom->GetNumberValenceElectrons());
for(int i=0; iGetPxyz()[i],2.0)/coreMass;
}
}
// output energies:
this->OutputLog(this->messageEnergies);
this->OutputLog(this->messageEnergiesTitle);
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageCoreKineticEnergy.c_str()
% coreKineticEnergy
% (coreKineticEnergy/eV2AU));
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageCoreRepulsionEnergy.c_str()
% electronicStructure->GetCoreRepulsionEnergy()
% (electronicStructure->GetCoreRepulsionEnergy()/eV2AU));
if(Parameters::GetInstance()->RequiresVdWSCF()){
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageVdWCorrectionEnergy.c_str()
% electronicStructure->GetVdWCorrectionEnergy()
% (electronicStructure->GetVdWCorrectionEnergy()/eV2AU));
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageElectronicEnergyVdW.c_str()
% electronicStructure->GetElectronicEnergy(elecState)
% (electronicStructure->GetElectronicEnergy(elecState)/eV2AU));
}
else{
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageElectronicEnergy.c_str()
% electronicStructure->GetElectronicEnergy(elecState)
% (electronicStructure->GetElectronicEnergy(elecState)/eV2AU));
}
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageTotalEnergy.c_str()
% (coreKineticEnergy + electronicStructure->GetElectronicEnergy(elecState))
% ((coreKineticEnergy + electronicStructure->GetElectronicEnergy(elecState))/eV2AU));
return (coreKineticEnergy + electronicStructure->GetElectronicEnergy(elecState));
}
void MD::OutputEnergies(boost::shared_ptr electronicStructure,
double initialEnergy){
double energy = this->OutputEnergies(electronicStructure);
double eV2AU = Parameters::GetInstance()->GetEV2AU();
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n\n") % this->messageErrorEnergy.c_str()
% (initialEnergy - energy)
% ((initialEnergy - energy)/eV2AU));
}
void MD::SetEnableTheoryTypes(){
this->enableTheoryTypes.clear();
this->enableTheoryTypes.push_back(ZINDOS);
this->enableTheoryTypes.push_back(MNDO);
this->enableTheoryTypes.push_back(AM1);
this->enableTheoryTypes.push_back(AM1D);
this->enableTheoryTypes.push_back(PM3);
this->enableTheoryTypes.push_back(PM3D);
this->enableTheoryTypes.push_back(PM3PDDG);
}
void MD::CheckEnableTheoryType(TheoryType theoryType){
bool isEnable = false;
for(int i=0; ienableTheoryTypes.size();i++){
if(theoryType == this->enableTheoryTypes[i]){
isEnable = true;
break;
}
}
if(!isEnable){
stringstream ss;
ss << this->errorMessageNotEnebleTheoryType;
ss << this->errorMessageTheoryType << TheoryTypeStr(theoryType) << endl;
throw MolDSException(ss.str());
}
}
}
molds-0.3.1/src/license/ 0000755 0001750 0001750 00000000000 12423226355 014316 5 ustar mbanck mbanck molds-0.3.1/src/license/COPYING.txt 0000644 0001750 0001750 00000104513 12423226355 016173 0 ustar mbanck mbanck GNU GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
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but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
Also add information on how to contact you by electronic and paper mail.
If the program does terminal interaction, make it output a short
notice like this when it starts in an interactive mode:
Copyright (C)
This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
This is free software, and you are welcome to redistribute it
under certain conditions; type `show c' for details.
The hypothetical commands `show w' and `show c' should show the appropriate
parts of the General Public License. Of course, your program's commands
might be different; for a GUI interface, you would use an "about box".
You should also get your employer (if you work as a programmer) or school,
if any, to sign a "copyright disclaimer" for the program, if necessary.
For more information on this, and how to apply and follow the GNU GPL, see
.
The GNU General Public License does not permit incorporating your program
into proprietary programs. If your program is a subroutine library, you
may consider it more useful to permit linking proprietary applications with
the library. If this is what you want to do, use the GNU Lesser General
Public License instead of this License. But first, please read
.
molds-0.3.1/src/Makefile 0000644 0001750 0001750 00000014642 12423226355 014343 0 ustar mbanck mbanck #//************************************************************************//
#// Copyright (C) 2011-2013 Mikiya Fujii //
#// Copyright (C) 2012-2013 Katsuhiko Nishimra //
#// //
#// This file is part of MolDS. //
#// //
#// MolDS is free software: you can redistribute it and/or modify //
#// it under the terms of the GNU General Public License as published by //
#// the Free Software Foundation, either version 3 of the License, or //
#// (at your option) any later version. //
#// //
#// MolDS is distributed in the hope that it will be useful, //
#// but WITHOUT ANY WARRANTY; without even the implied warranty of //
#// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
#// GNU General Public License for more details. //
#// //
#// You should have received a copy of the GNU General Public License //
#// along with MolDS. If not, see . //
#//************************************************************************//
CC = mpiicpc
CFLAGS = -O2
override CFLAGS += -openmp -DMKL_INT=intptr_t
ifeq ($(INTEL), 64)
override CFLAGS += -DMKL_ILP64
endif
BOOST_TOP_DIR = /usr/local/boost/
BOOST_INC_DIR = $(BOOST_TOP_DIR)/include/
BOOST_LIB_DIR = $(BOOST_TOP_DIR)/lib/
BOOST_LIBS = -lboost_serialization -lboost_mpi -lboost_thread
LIBSBASE = -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
ifeq ($(INTEL), 64)
LIBS = -lmkl_intel_ilp64 $(LIBSBASE) $(BOOST_LIBS)
else
LIBS = -lmkl_intel $(LIBSBASE) $(BOOST_LIBS)
endif
EXENAME = molds
DEPFILE = obj/objfile.dep
LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR)
THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST))
ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/RealSphericalHarmonicsIndex.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp
ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/RealSphericalHarmonicsIndex.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/atoms/mm/EnvironmentalPointCharge.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h
ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/RealSphericalHarmonicsIndex.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o
$(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES)
$(CC) -o $@ $(LDFLAGS) -L$(BOOST_LIB_DIR) $(ALL_OBJ_FILES) $(LIBS)
-include $(DEPFILE)
.PHONY: depend
depend:
-rm -f $(DEPFILE)
+make -f $(THIS_MAKEFILE) $(DEPFILE)
$(DEPFILE): $(THIS_MAKEFILE) $(ALL_CPP_FILES) $(ALL_HEAD_FILES)
$(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($$*\)\.o[ :]*/\1.o : /g' > $(DEPFILE)
$(ALL_OBJ_FILES):
$(CC) -I$(BOOST_INC_DIR) -o $@ $< $(CFLAGS) -c
.PHONY: clean
clean:
-rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE)
all: clean depend $(EXENAME)
molds-0.3.1/src/wrappers/ 0000755 0001750 0001750 00000000000 12423226357 014541 5 ustar mbanck mbanck molds-0.3.1/src/wrappers/Lapack.h 0000644 0001750 0001750 00000005234 12423226357 016111 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_LAPACK
#define INCLUDED_LAPACK
namespace MolDS_wrappers{
//typedef intptr_t molds_lapack_int;
typedef intptr_t molds_lapack_int;
// Lapacke is singleton
class Lapack: public MolDS_base::PrintController, private MolDS_base::Uncopyable{
public:
static Lapack* GetInstance();
static void DeleteInstance();
molds_lapack_int Dsyevd(double** matrix, double* eigenValues, molds_lapack_int size, bool calcEigenVectors);
molds_lapack_int Dsysv(double** matrix, double* b, molds_lapack_int size);
molds_lapack_int Dgetrs(double** matrix, double** b, molds_lapack_int size, molds_lapack_int nrhs) const;
molds_lapack_int Dgetrf(double** matrix, molds_lapack_int sizeM, molds_lapack_int sizeN) const;
molds_lapack_int Dgetrf(double** matrix, molds_lapack_int* ipiv, molds_lapack_int sizeM, molds_lapack_int sizeN) const;
private:
Lapack();
~Lapack();
static Lapack* lapack;
std::string errorMessageDsyevdInfo;
std::string errorMessageDsyevdSize;
std::string errorMessageDsysvInfo;
std::string errorMessageDsysvSize;
std::string errorMessageDgetrsInfo;
std::string errorMessageDgetrsSize;
std::string errorMessageDgetrfInfo;
molds_lapack_int Dgetrf(double* matrix, molds_lapack_int* ipiv, molds_lapack_int sizeM, molds_lapack_int sizeN) const;
};
}
#endif
molds-0.3.1/src/wrappers/Lapack.cpp 0000644 0001750 0001750 00000022233 12423226357 016442 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#include
#include
#include
#include
#include
#include
#include
#include
#include"../base/Enums.h"
#include"../base/Uncopyable.h"
#include"../base/PrintController.h"
#include"../base/MolDSException.h"
#include"../base/MallocerFreer.h"
#include"../mpi/MpiInt.h"
#include"../mpi/MpiProcess.h"
#include"Lapack.h"
#ifdef __INTEL_COMPILER
#include"mkl.h"
#include"mkl_lapacke.h"
#else
#if ( __WORDSIZE == 32 )
#else
#define HAVE_LAPACK_CONFIG_H
#define LAPACK_ILP64
#endif
#include"lapacke.h"
#endif
#ifdef __INTEL_COMPILER
#define MOLDS_LAPACK_malloc(a,b) mkl_malloc(a,b)
#define MOLDS_LAPACK_free(a) mkl_free(a)
#else
#define MOLDS_LAPACK_malloc(a,b) malloc(a)
#define MOLDS_LAPACK_free(a) free(a)
#endif
using namespace std;
using namespace MolDS_base;
namespace MolDS_wrappers{
Lapack* Lapack::lapack = NULL;
Lapack::Lapack(){
this->errorMessageDsyevdInfo = "Error in wrappers::Lapack::Dsyevd: info != 0: info = ";
this->errorMessageDsyevdSize = "Error in wrappers::Lapack::Dsyevd: size of matirx < 1\n";
this->errorMessageDsysvInfo = "Error in wrappers::Lapack::Dsysv: info != 0: info = ";
this->errorMessageDsysvSize = "Error in wrappers::Lapack::Dsysv: size of matirx < 1\n";
this->errorMessageDgetrsInfo = "Error in wrappers::Lapack::Dgetrs: info != 0: info = ";
this->errorMessageDgetrsSize = "Error in wrappers::Lapack::Dgetrs: size of matirx < 1\n";
this->errorMessageDgetrfInfo = "Error in wrappers::Lapack::Dgetrf: info != 0: info = ";
}
Lapack::~Lapack(){
}
Lapack* Lapack::GetInstance(){
if(lapack == NULL){
lapack = new Lapack();
//this->OutputLog("Lapack created.\n\n");
}
return lapack;
}
void Lapack::DeleteInstance(){
if(lapack != NULL){
delete lapack;
//this->OutputLog("Lapack deleted\n\n");
}
lapack = NULL;
}
/***
*
* Eigenvalue and eigenvector of a real symmetirc matrix are calculated:
* - i-th eigenvalue will be stored in eigenValues[i].
* - i-th eigenvector will be stored as (matirx[i][0], matirx[i][1], matirx[i][2], ....).
*
* ***/
molds_lapack_int Lapack::Dsyevd(double** matrix, double* eigenValues, molds_lapack_int size, bool calcEigenVectors){
molds_lapack_int info = 0;
char uplo = 'U';
molds_lapack_int lda = size;
// set job type
char job;
if(calcEigenVectors){
job = 'V';
}
else{
job = 'N';
}
// call Lapack
info = LAPACKE_dsyevd(LAPACK_ROW_MAJOR, job, uplo, size, &matrix[0][0], lda, eigenValues);
// make i-th row i-the eigenvector
double** tmpMatrix=NULL;
try{
MallocerFreer::GetInstance()->Malloc(&tmpMatrix, size, size);
for(molds_lapack_int i = 0; i < size; i++){
for(molds_lapack_int j = 0; j < size; j++){
tmpMatrix[j][i] = matrix[i][j];
}
}
for(molds_lapack_int i = 0; i < size; i++){
for(molds_lapack_int j = 0; j < size; j++){
matrix[i][j] = tmpMatrix[i][j];
}
}
}
catch(MolDSException ex){
MallocerFreer::GetInstance()->Free(&tmpMatrix, size, size);
throw ex;
}
MallocerFreer::GetInstance()->Free(&tmpMatrix, size, size);
// adjust phase of eigenvectors
for(molds_lapack_int i=0;i(LapackInfo, info);
throw ex;
}
return info;
}
/***
*
* "matrix*X=b" is solved, then we get X by this method.
* The X will be stored in b.
* The matrix will be overwriten by this method.
*
*/
molds_lapack_int Lapack::Dsysv(double** matrix, double* b, molds_lapack_int size){
molds_lapack_int info = 0;
char uplo = 'U';
molds_lapack_int nrhs = 1;
molds_lapack_int lda = size;
molds_lapack_int ldb = nrhs;
molds_lapack_int* ipiv;
if(size < 1 ){
stringstream ss;
ss << errorMessageDsysvSize;
throw MolDSException(ss.str());
}
// malloc
ipiv = (molds_lapack_int*)MOLDS_LAPACK_malloc( sizeof(molds_lapack_int)*2*size, 16 );
// call Lapack
info = LAPACKE_dsysv(LAPACK_ROW_MAJOR, uplo, size, nrhs, &matrix[0][0], lda, ipiv, b, ldb);
// free
MOLDS_LAPACK_free(ipiv);
if(info != 0){
stringstream ss;
ss << errorMessageDsysvInfo;
ss << info << endl;
MolDSException ex(ss.str());
ex.SetKeyValue(LapackInfo, info);
throw ex;
}
return info;
}
/***
*
* "matrix*X[i]=b[i] (i=0, 1, ... , nrhs-1) is solved, then we get X[i] by this method.
* The X[i] will be stored in b[i], namely
* the b[i][j] will be j-th element of i-th solution, b[i].
* Besides, the matrix will be overwriten by this method.
*
*/
molds_lapack_int Lapack::Dgetrs(double** matrix, double** b, molds_lapack_int size, molds_lapack_int nrhs) const{
molds_lapack_int info = 0;
char trans = 'N';
molds_lapack_int lda = size;
molds_lapack_int ldb = nrhs;
double* tmpB;
molds_lapack_int* ipiv;
if(size < 1 ){
stringstream ss;
ss << errorMessageDgetrsSize;
throw MolDSException(ss.str());
}
try{
// malloc
ipiv = (molds_lapack_int*)MOLDS_LAPACK_malloc( sizeof(molds_lapack_int)*2*size, 16 );
tmpB = (double*)MOLDS_LAPACK_malloc( sizeof(double)*size*nrhs, 16 );
// matrix b should be transposed
for(molds_lapack_int i = 0; i < nrhs; i++){
for(molds_lapack_int j = 0; j < size; j++){
tmpB[j*nrhs+i] = b[i][j];
}
}
this->Dgetrf(&matrix[0][0], ipiv, size, size);
// call Lapack
info = LAPACKE_dgetrs(LAPACK_ROW_MAJOR, trans, size, nrhs, &matrix[0][0], lda, ipiv, tmpB, ldb);
for(molds_lapack_int i = 0; i < nrhs; i++){
for(molds_lapack_int j = 0; j < size; j++){
b[i][j] = tmpB[j*nrhs+i];
}
}
}
catch(MolDSException ex){
// free
MOLDS_LAPACK_free(tmpB);
MOLDS_LAPACK_free(ipiv);
throw ex;
}
// free
MOLDS_LAPACK_free(ipiv);
MOLDS_LAPACK_free(tmpB);
if(info != 0){
stringstream ss;
ss << errorMessageDgetrsInfo;
ss << info << endl;
throw MolDSException(ss.str());
}
return info;
}
// Argument "matrix" is sizeM*sizeN matrix.
// Argument "matrix" will be LU-decomposed.
molds_lapack_int Lapack::Dgetrf(double** matrix, molds_lapack_int sizeM, molds_lapack_int sizeN) const{
molds_lapack_int* ipiv = (molds_lapack_int*)MOLDS_LAPACK_malloc( sizeof(molds_lapack_int)*2*sizeM, 16 );
this->Dgetrf(&matrix[0][0], ipiv, sizeM, sizeN);
MOLDS_LAPACK_free(ipiv);
molds_lapack_int info = 0;
return info;
}
// Argument "matrix" is sizeM*sizeN matrix in Row-major (C/C++ style)
// Argument "matrix" will be LU-decomposed.
molds_lapack_int Lapack::Dgetrf(double** matrix, molds_lapack_int* ipiv, molds_lapack_int sizeM, molds_lapack_int sizeN) const{
this->Dgetrf(&matrix[0][0], ipiv, sizeM, sizeN);
molds_lapack_int info = 0;
return info;
}
// Argument "matrix" is sizeM*sizeN matrix.
// The each element of "matrix" should be stored in 1-dimensional vecotre with Row major (C/C++ style).
molds_lapack_int Lapack::Dgetrf(double* matrix, molds_lapack_int* ipiv, molds_lapack_int sizeM, molds_lapack_int sizeN) const{
molds_lapack_int info = 0;
molds_lapack_int lda = sizeM;
// call Lapack
info = LAPACKE_dgetrf(LAPACK_ROW_MAJOR, sizeM, sizeN, matrix, lda, ipiv);
if(info != 0){
stringstream ss;
ss << errorMessageDgetrfInfo;
ss << info << endl;
MolDSException ex(ss.str());
ex.SetKeyValue(LapackInfo, info);
throw ex;
}
return info;
}
}
molds-0.3.1/src/wrappers/Blas.h 0000644 0001750 0001750 00000017747 12423226357 015613 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// Copyright (C) 2012-2013 Katsuhiko Nishimra //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_BLAS
#define INCLUDED_BLAS
namespace MolDS_wrappers{
//typedef intptr_t molds_blas_int;
typedef intptr_t molds_blas_int;
// Blas is singleton
class Blas: public MolDS_base::PrintController, private MolDS_base::Uncopyable{
public:
static Blas* GetInstance();
static void DeleteInstance();
void Dcopy(molds_blas_int n,
double const* vectorX,
double* vectorY) const;
void Dcopy(molds_blas_int n,
double const* vectorX, molds_blas_int incrementX,
double* vectorY, molds_blas_int incrementY) const;
void Daxpy(molds_blas_int n, double alpha,
double const* vectorX,
double* vectorY) const;
void Daxpy(molds_blas_int n, double alpha,
double const* vectorX, molds_blas_int incrementX,
double* vectorY, molds_blas_int incrementY) const;
double Ddot(molds_blas_int n,
double const* vectorX,
double const* vectorY) const;
double Ddot(molds_blas_int n,
double const* vectorX, molds_blas_int incrementX,
double const* vectorY, molds_blas_int incrementY)const;
double Damax(molds_blas_int n,
double const* vectorX) const;
double Damax(molds_blas_int n,
double const* vectorX, molds_blas_int incrementX)const;
void Dgemv(molds_blas_int m, molds_blas_int n,
double const* const* matrixA,
double const* vectorX,
double* vectorY) const;
void Dgemv(bool isColumnMajorMatrixA,
molds_blas_int m, molds_blas_int n,
double alpha,
double const* const* matrixA,
double const* vectorX,
molds_blas_int incrementX,
double beta,
double* vectorY,
molds_blas_int incrementY) const;
void Dsymv(molds_blas_int n,
double const* const* matrixA,
double const* vectorX,
double* vectorY) const;
void Dsymv(molds_blas_int n, double alpha,
double const* const* matrixA,
double const* vectorX, molds_blas_int incrementX,
double beta,
double* vectorY, molds_blas_int incrementY) const;
void Dsyr(molds_blas_int n, double alpha,
double const* vectorX,
double ** matrixA)const;
void Dsyr(molds_blas_int n, double alpha,
double const* vectorX, molds_blas_int incrementX,
double ** matrixA)const;
void Dgemm(molds_blas_int m, molds_blas_int n, molds_blas_int k,
double const* const* matrixA,
double const* const* matrixB,
double** matrixC) const;
void Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC) const;
void Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC) const;
void Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC,
double* tmpC) const;
void Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC,
double* tmpC) const;
void Dgemmm(molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double** matrixD) const;
void Dgemmm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double beta,
double** matrixD) const;
void Dgemmm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double beta,
double** matrixD,
double** tmpMatrixBC) const;
void Dgemmm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double beta,
double** matrixD,
double* tmpVectorD,
double** tmpMatrixBC,
double* tmpVectorBC) const;
void Dsyrk(molds_blas_int n, molds_blas_int k,
double const *const* matrixA,
double** matrixC)const;
void Dsyrk(molds_blas_int n, molds_blas_int k,
bool isMatrixAColumnMajor,
bool isMatrixATransposed,
bool isLowerTriangularPartMatrixCUsed,
double alpha, double const* const* matrixA,
double beta, double** matrixC)const;
private:
Blas();
~Blas();
static Blas* blas;
};
}
#endif
molds-0.3.1/src/wrappers/Blas.cpp 0000644 0001750 0001750 00000051610 12423226357 016131 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// Copyright (C) 2012-2013 Katsuhiko Nishimra //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#include
#include
#include
#include
#include
#include
#include
#include
#include"../config.h"
#include"../base/Uncopyable.h"
#include"../base/PrintController.h"
#include"../base/MolDSException.h"
#include"../base/MallocerFreer.h"
#include"../mpi/MpiInt.h"
#include"../mpi/MpiProcess.h"
#include"Blas.h"
#ifdef __INTEL_COMPILER
#include"mkl.h"
#else
#include"cblas.h"
#endif
using namespace std;
using namespace MolDS_base;
namespace MolDS_wrappers{
Blas* Blas::blas = NULL;
Blas::Blas(){
}
Blas::~Blas(){
}
Blas* Blas::GetInstance(){
if(blas == NULL){
blas = new Blas();
//this->OutputLog("Blas created.\n\n");
}
return blas;
}
void Blas::DeleteInstance(){
if(blas != NULL){
delete blas;
//this->OutputLog("Blas deleted\n\n");
}
blas = NULL;
}
// vectorY = vectorX
// vectorX: n-vector
// vectorY: n-vector
void Blas::Dcopy(molds_blas_int n,
double const* vectorX,
double * vectorY)const{
molds_blas_int incrementX=1;
molds_blas_int incrementY=1;
this->Dcopy(n, vectorX, incrementX, vectorY, incrementY);
}
// vectorY = vectorX
// vectorX: n-vector
// vectorY: n-vector
void Blas::Dcopy(molds_blas_int n,
double const* vectorX, molds_blas_int incrementX,
double* vectorY, molds_blas_int incrementY) const{
double* x = const_cast(&vectorX[0]);
cblas_dcopy(n, x, incrementX, vectorY, incrementY);
}
// vectorY = alpha*vectorX + vectorY
// vectorX: n-vector
// vectorY: n-vector
void Blas::Daxpy(molds_blas_int n, double alpha,
double const* vectorX,
double* vectorY) const{
molds_blas_int incrementX=1;
molds_blas_int incrementY=1;
this->Daxpy(n, alpha, vectorX, incrementX, vectorY, incrementY);
}
// vectorY = alpha*vectorX + vectorY
// vectorX: n-vector
// vectorY: n-vector
void Blas::Daxpy(molds_blas_int n, double alpha,
double const* vectorX, molds_blas_int incrementX,
double* vectorY, molds_blas_int incrementY) const{
double* x = const_cast(&vectorX[0]);
cblas_daxpy(n, alpha, x, incrementX, vectorY, incrementY);
}
// returns vectorX^T*vectorY
// vectorX: n-vector
// vectorY: n-vector
double Blas::Ddot(molds_blas_int n,
double const* vectorX,
double const* vectorY) const{
molds_blas_int incrementX=1;
molds_blas_int incrementY=1;
return this->Ddot(n, vectorX, incrementX, vectorY, incrementY);
}
// returns vectorX^T*vectorY
// vectorX: n-vector
// vectorY: n-vector
double Blas::Ddot(molds_blas_int n,
double const* vectorX, molds_blas_int incrementX,
double const* vectorY, molds_blas_int incrementY)const{
double* x=const_cast(vectorX),
* y=const_cast(vectorY);
return cblas_ddot(n, x, incrementX, y, incrementY);
}
// returns max(abs(vectorX[i]))
// vectorX: n-vector
double Blas::Damax(molds_blas_int n,
double const* vectorX) const{
molds_blas_int incrementX=1;
return this->Damax(n, vectorX, incrementX);
}
// returns max(abs(vectorX[i]))
// vectorX: n-vector
double Blas::Damax(molds_blas_int n,
double const* vectorX, molds_blas_int incrementX)const{
double* x=const_cast(vectorX);
molds_blas_int i = cblas_idamax(n, x, incrementX);
return abs(vectorX[incrementX*i]);
}
// vectorY = matrixA*vectorX
// matrixA: m*n-matrix (matrixA[m][n] in row-major (C/C++ style))
// vectorX: n-vector
// vectorY: m-vector
void Blas::Dgemv(molds_blas_int m, molds_blas_int n,
double const* const* matrixA,
double const* vectorX,
double* vectorY) const{
bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major.
molds_blas_int incrementX=1;
molds_blas_int incrementY=1;
double alpha =1.0;
double beta =0.0;
this->Dgemv(isColumnMajorMatrixA, m, n, alpha, matrixA, vectorX, incrementX, beta, vectorY, incrementY);
}
// vectorY = alpha*matrixA*vectorX + beta*vectorY
// matrixA: m*n-matrix
// vectorX: n-vector
// vectorY: m-vector
void Blas::Dgemv(bool isColumnMajorMatrixA,
molds_blas_int m, molds_blas_int n,
double alpha,
double const* const* matrixA,
double const* vectorX ,
molds_blas_int incrementX,
double beta,
double* vectorY,
molds_blas_int incrementY) const{
double* a = const_cast(&matrixA[0][0]);
double* x = const_cast(&vectorX[0]);
CBLAS_TRANSPOSE transA;
if(isColumnMajorMatrixA){
transA = CblasNoTrans;
}
else{
transA = CblasTrans;
swap(m,n);
}
molds_blas_int lda = m;
cblas_dgemv(CblasColMajor, transA, m, n, alpha, a, lda, x, incrementX, beta, vectorY, incrementY);
}
// vectorY = matrixA*vectorX
// matrixA: n*n-matrix,symmetric (Use the upper triangular part)
// vectorX: n-vector
// vectorY: n-vector
void Blas::Dsymv(molds_blas_int n,
double const* const* matrixA,
double const* vectorX,
double* vectorY) const{
bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major.
molds_blas_int incrementX=1, incrementY=1;
double alpha=1.0, beta=0.0;
this->Dsymv(n, alpha, matrixA, vectorX, incrementX, beta, vectorY, incrementY);
}
// vectorY = alpha*matrixA*vectorX + beta*vectorY
// matrixA: n*n-matrix,symmetric (Use the upper triangular part in row-major(C/C++ style))
// vectorX: n-vector
// vectorY: n-vector
void Blas::Dsymv(molds_blas_int n, double alpha,
double const* const* matrixA,
double const* vectorX, molds_blas_int incrementX,
double beta,
double* vectorY, molds_blas_int incrementY) const{
double* a = const_cast(&matrixA[0][0]);
double* x = const_cast(&vectorX[0]);
CBLAS_UPLO uploA=CblasUpper;
molds_blas_int lda = n;
cblas_dsymv(CblasRowMajor, uploA, n, alpha, a, lda, x, incrementX, beta, vectorY, incrementY);
}
// matrixA = alpha*vectorX*vectorX^T + matrixA
// matrixA: n*n-matrix,symmetric (Use the upper triangular part, and copy it to the lower part.)
// vectorX: n-matrix
void Blas::Dsyr(molds_blas_int n, double alpha,
double const* vectorX,
double ** matrixA)const{
molds_blas_int incrementX=1;
this->Dsyr(n, alpha, vectorX, incrementX, matrixA);
}
void Blas::Dsyr(molds_blas_int n, double alpha,
double const* vectorX, molds_blas_int incrementX,
double ** matrixA)const{
double* a = &matrixA[0][0];
double* x = const_cast(&vectorX[0]);
CBLAS_UPLO uploA=CblasUpper;
molds_blas_int lda = n;
cblas_dsyr(CblasRowMajor, uploA, n, alpha, x, incrementX, a, lda);
#pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE)
for(molds_blas_int i=0;iDgemm(isColumnMajorMatrixA, isColumnMajorMatrixB, m, n, k, alpha, matrixA, matrixB, beta, matrixC);
}
// matrixC = alpha*matrixA*matrixB + beta*matrixC
// matrixA: m*k-matrix
// matrixB: k*n-matrix
// matrixC: m*n-matrix (matrixC[m][n] in row-major (C/C++ style))
void Blas::Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC) const{
bool isColumnMajorMatrixC = false;
this->Dgemm(isColumnMajorMatrixA, isColumnMajorMatrixB, isColumnMajorMatrixC,m, n, k, alpha, matrixA, matrixB, beta, matrixC);
}
// matrixC = alpha*matrixA*matrixB + beta*matrixC
// matrixA: m*k-matrix
// matrixB: k*n-matrix
// matrixC: m*n-matrix
void Blas::Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC) const{
double* tmpC;
#ifdef __INTEL_COMPILER
tmpC = (double*)mkl_malloc( sizeof(double)*m*n, 16 );
#else
tmpC = (double*)malloc( sizeof(double)*m*n);
#endif
this->Dgemm(isColumnMajorMatrixA,
isColumnMajorMatrixB,
isColumnMajorMatrixC,
m, n, k,
alpha,
matrixA,
matrixB,
beta,
matrixC,
tmpC);
#ifdef __INTEL_COMPILER
mkl_free(tmpC);
#else
free(tmpC);
#endif
}
// matrixC = alpha*matrixA*matrixB + beta*matrixC
// matrixA: m*k-matrix
// matrixB: k*n-matrix
// matrixC: m*n-matrix (matrixC[m][n] in row-major (C/C++ style))
// tmpC: temporary 1-dimensional m*n-array for matrixC
void Blas::Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC,
double* tmpC) const{
bool isColumnMajorMatrixC = false;
this->Dgemm(isColumnMajorMatrixA, isColumnMajorMatrixB, isColumnMajorMatrixC,m, n, k, alpha, matrixA, matrixB, beta, matrixC, tmpC);
}
// matrixC = alpha*matrixA*matrixB + beta*matrixC
// matrixA: m*k-matrix
// matrixB: k*n-matrix
// matrixC: m*n-matrix
// tmpC: temporary 1-dimensional m*n-array for matrixC
void Blas::Dgemm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double beta,
double** matrixC,
double* tmpC) const{
double* a = const_cast(&matrixA[0][0]);
double* b = const_cast(&matrixB[0][0]);
molds_blas_int lda;
CBLAS_TRANSPOSE transA;
if(isColumnMajorMatrixA){
transA = CblasNoTrans;
lda = m;
}
else{
transA = CblasTrans;
lda = k;
}
molds_blas_int ldb;
CBLAS_TRANSPOSE transB;
if(isColumnMajorMatrixB){
transB = CblasNoTrans;
ldb = k;
}
else{
transB = CblasTrans;
ldb = n;
}
molds_blas_int ldc = m;
if(isColumnMajorMatrixC){
this->Dcopy(m*n, &matrixC[0][0], tmpC);
}
else{
for(molds_blas_int i=0; iDcopy(m*n, tmpC, &matrixC[0][0]);
}
else{
for(molds_blas_int i=0; iDgemmm(isColumnMajorMatrixA, isColumnMajorMatrixB, isColumnMajorMatrixC, m, n, k, l, alpha, matrixA, matrixB, matrixC, beta, matrixD);
}
// matrixD = alpha*matrixA*matrixB*matrixC + beta*matrixD
// matrixA: m*k-matrix
// matrixB: k*l-matrix
// matrixC: l*n-matrix
// matrixD: m*n-matrix (matrixC[m][n] in row-major (C/C++ style))
void Blas::Dgemmm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double beta,
double** matrixD) const{
double** matrixBC = NULL;
try{
MallocerFreer::GetInstance()->Malloc(&matrixBC, k, n);
this->Dgemmm(isColumnMajorMatrixA, isColumnMajorMatrixB, isColumnMajorMatrixC,
m, n, k, l,
alpha,
matrixA,
matrixB,
matrixC,
beta,
matrixD,
matrixBC);
}
catch(MolDSException ex){
MallocerFreer::GetInstance()->Free(&matrixBC, k, n);
throw ex;
}
MallocerFreer::GetInstance()->Free(&matrixBC, k, n);
}
// matrixD = alpha*matrixA*matrixB*matrixC + beta*matrixD
// matrixA: m*k-matrix
// matrixB: k*l-matrix
// matrixC: l*n-matrix
// matrixD: m*n-matrix (matrixC[m][n] in row-major (C/C++ style))
// tmpMatrixBC is temporary calculated matrix in row-major, (C/C++ style)
// tmpMatrixBC = matrixB*matrixC
void Blas::Dgemmm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double beta,
double** matrixD,
double** tmpMatrixBC) const{
double alphaBC = 1.0;
double betaBC = 0.0;
bool isColumnMajorMatrixBC = false;
this->Dgemm(isColumnMajorMatrixB, isColumnMajorMatrixC, k, n, l, alphaBC, matrixB, matrixC, betaBC, tmpMatrixBC);
this->Dgemm(isColumnMajorMatrixA, isColumnMajorMatrixBC, m, n, k, alpha, matrixA, tmpMatrixBC, beta, matrixD );
}
// matrixD = alpha*matrixA*matrixB*matrixC + beta*matrixD
// matrixA: m*k-matrix
// matrixB: k*l-matrix
// matrixC: l*n-matrix
// matrixD: m*n-matrix (matrixC[m][n] in row-major (C/C++ style))
// tmpMatrixBC is temporary calculated matrix in row-major, (C/C++ style)
// tmpMatrixBC = matrixB*matrixC
// tmpVectorBC is temporary 1 dimensional k*n-array for matrixBC
// tmpVectorD is temporary 1 dimensional m*n-array for matrixD
void Blas::Dgemmm(bool isColumnMajorMatrixA,
bool isColumnMajorMatrixB,
bool isColumnMajorMatrixC,
molds_blas_int m, molds_blas_int n, molds_blas_int k, molds_blas_int l,
double alpha,
double const* const* matrixA,
double const* const* matrixB,
double const* const* matrixC,
double beta,
double** matrixD,
double* tmpVectorD,
double** tmpMatrixBC,
double* tmpVectorBC) const{
double alphaBC = 1.0;
double betaBC = 0.0;
bool isColumnMajorMatrixBC = false;
this->Dgemm(isColumnMajorMatrixB, isColumnMajorMatrixC, k, n, l, alphaBC, matrixB, matrixC, betaBC, tmpMatrixBC, tmpVectorBC);
this->Dgemm(isColumnMajorMatrixA, isColumnMajorMatrixBC, m, n, k, alpha, matrixA, tmpMatrixBC, beta, matrixD, tmpVectorD);
}
// matrixC = matrixA*matrixA^T
// matrixA: n*k-matrix
// matrixC: n*n-matrix,symmetric (Use the upper triangular part, and copy it to the lower part.)
void Blas::Dsyrk(molds_blas_int n, molds_blas_int k,
double const* const* matrixA,
double ** matrixC)const{
bool isMatrixAColumnMajor = false;
bool isMatrixATransposed = false;
bool isLowerTriangularPartMatrixCUsed = false;
double alpha = 1.0 , beta = 0.0;
this->Dsyrk(n, k, isMatrixAColumnMajor, isMatrixATransposed, isLowerTriangularPartMatrixCUsed, alpha, matrixA, beta, matrixC);
}
// matrixC = alpha*matrixA*matrixA^T + beta*matrixC (isMatrixATransposed==false)
// or
// matrixC = alpha*matrixA^T*matrixA + beta*matrixC (isMatrixATransposed==true)
// matrixA: n*k-matrix (isMatrixATransposed==false) or k*n-matrix (isMatrixATransposed==true)
// matrixC: n*n-matrix,symmetric (Use the upper triangular part, and copy it to the lower part.)
void Blas::Dsyrk(molds_blas_int n, molds_blas_int k,
bool isMatrixAColumnMajor,
bool isMatrixATransposed,
bool isLowerTriangularPartMatrixCUsed,
double alpha, double const* const* matrixA,
double beta, double ** matrixC)const{
double* c = &matrixC[0][0];
double* a = const_cast(&matrixA[0][0]);
CBLAS_ORDER orderA = isMatrixAColumnMajor ? CblasColMajor : CblasRowMajor;
CBLAS_UPLO uploC= isLowerTriangularPartMatrixCUsed ? CblasLower : CblasUpper;
CBLAS_TRANSPOSE transA= isMatrixATransposed ? CblasTrans : CblasNoTrans;
molds_blas_int lda = &matrixA[1][0] - &matrixA[0][0];
molds_blas_int ldc = &matrixC[1][0] - &matrixC[0][0];
cblas_dsyrk(orderA, uploC, transA, n, k, alpha, a, lda, beta, c, ldc);
#pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE)
for(molds_blas_int i=0;i. //
//************************************************************************//
#ifndef INCLUDED_NASCO
#define INCLUDED_NASCO
namespace MolDS_nasco{
/***
* Non-Adiabatic SemiClassical kernel based on Overlap integrals
* see [F_2011]
*/
class NASCO : public MolDS_base::PrintController{
public:
NASCO();
~NASCO();
void DoNASCO(MolDS_base::Molecule& molecule);
private:
std::string messageInitialConditionNASCO;
std::string messageStartNASCO;
std::string messageEndNASCO;
std::string messageStartStepNASCO;
std::string messageEndStepNASCO;
std::string messageEnergies;
std::string messageEnergiesTitle;
std::string messageCoreKineticEnergy;
std::string messageCoreRepulsionEnergy;
std::string messageVdWCorrectionEnergy;
std::string messageElectronicEnergy;
std::string messageElectronicEnergyVdW;
std::string messageTotalEnergy;
std::string messageErrorEnergy;
std::string messageElectronicState;
std::string messageTime;
std::string errorMessageNotEnebleTheoryType;
std::string errorMessageTheoryType;
std::vector enableTheoryTypes;
void CheckEnableTheoryType(MolDS_base::TheoryType theoryType);
void SetMessages();
void SetEnableTheoryTypes();
void UpdateMomenta(MolDS_base::Molecule& molecule,
double const* const* matrixForce,
const double dt) const;
void UpdateCoordinates(MolDS_base::Molecule& tmpMolecule,
const MolDS_base::Molecule& molecule,
const double dt) const;
void DecideNextElecState(int* elecState,
int* nonAdiabaticPhaseIndex,
int numElecStates,
double const* const* overlapESs,
boost::variate_generator<
boost::mt19937&,
boost::uniform_real<>
> (*realRand)) const;
void OutputEnergies(const MolDS_base::ElectronicStructure& electronicStructure,
const MolDS_base::Molecule& molecule,
const double initialEnergy,
const int elecState) const;
double OutputEnergies(const MolDS_base::ElectronicStructure& electronicStructure,
const MolDS_base::Molecule& molecule,
const int elecState) const;
void MallocOverlapsDifferentMolecules(double*** overlapAOs,
double*** overlapMOs,
double*** overlapSingleSDs,
double*** overlapESs,
const MolDS_base::Molecule& molecule) const;
void FreeOverlapsDifferentMolecules(double*** overlapAOs,
double*** overlapMOs,
double*** overlapSingleSDs,
double*** overlapESs,
const MolDS_base::Molecule& molecule) const;
};
}
#endif
molds-0.3.1/src/nasco/NASCO.cpp 0000644 0001750 0001750 00000042103 12423226357 015350 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include"../base/Enums.h"
#include"../base/Uncopyable.h"
#include"../base/PrintController.h"
#include"../base/MolDSException.h"
#include"../base/MallocerFreer.h"
#include"../mpi/MpiInt.h"
#include"../mpi/MpiProcess.h"
#include"../base/EularAngle.h"
#include"../base/Parameters.h"
#include"../base/RealSphericalHarmonicsIndex.h"
#include"../base/atoms/Atom.h"
#include"../base/Molecule.h"
#include"../base/ElectronicStructure.h"
#include"../base/factories/ElectronicStructureFactory.h"
#include"NASCO.h"
using namespace std;
using namespace MolDS_base;
using namespace MolDS_base_atoms;
using namespace MolDS_base_factories;
namespace MolDS_nasco{
NASCO::NASCO(){
this->SetMessages();
this->SetEnableTheoryTypes();
//this->OutputLog("NASCO created \n");
}
NASCO::~NASCO(){
//this->OutputLog("NASCO deleted\n");
}
void NASCO::DoNASCO(Molecule& molecule){
this->OutputLog(this->messageStartNASCO);
TheoryType theory = Parameters::GetInstance()->GetCurrentTheory();
this->CheckEnableTheoryType(theory);
// create tmp molecule and electronic structure
Molecule tmpMolecule(molecule);
// malloc electornic structure
boost::shared_ptr electronicStructure1(ElectronicStructureFactory::Create());
ElectronicStructure* currentES = electronicStructure1.get();
currentES->SetMolecule(&molecule);
currentES->SetCanOutputLogs(this->CanOutputLogs());
molecule.SetCanOutputLogs(this->CanOutputLogs());
// create temporary electronic structure
boost::shared_ptr electronicStructure2(ElectronicStructureFactory::Create());
ElectronicStructure* tmpES = electronicStructure2.get();
tmpES->SetMolecule(&tmpMolecule);
tmpES->SetCanOutputLogs(this->CanOutputLogs());
tmpMolecule.SetCanOutputLogs(this->CanOutputLogs());
// create real random generator
boost::mt19937 realGenerator(Parameters::GetInstance()->GetSeedNASCO());
boost::uniform_real<> range(0, 1);
boost::variate_generator > realRand( realGenerator, range );
const int totalSteps = Parameters::GetInstance()->GetTotalStepsNASCO();
const double dt = Parameters::GetInstance()->GetTimeWidthNASCO();
const int numElecStates = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
int elecState = 0;
int nonAdiabaticPhaseIndex = 0;
double time = 0.0;
bool requireGuess = false;
double initialEnergy = 0.0;
double const* const* matrixForce = NULL;
// initial calculation
elecState = Parameters::GetInstance()->GetInitialElectronicStateNASCO();
currentES->DoSCF();
currentES->DoCIS();
matrixForce = currentES->GetForce(elecState);
// output initial conditions
this->OutputLog(this->messageInitialConditionNASCO);
this->OutputLog(boost::format("%s%d\n\n") % this->messageElectronicState % elecState );
initialEnergy = this->OutputEnergies(*currentES, molecule, elecState);
this->OutputLog("\n");
molecule.OutputConfiguration();
molecule.OutputXyzCOM();
molecule.OutputXyzCOC();
molecule.OutputMomenta();
// malloc ovelap AOs, MOs, Singlet Slater Determinants, and Eigenstates between differentMolecules
double** overlapAOs = NULL;
double** overlapMOs = NULL;
double** overlapSingletSDs = NULL;
double** overlapESs = NULL;
try{
this->MallocOverlapsDifferentMolecules(&overlapAOs, &overlapMOs, &overlapSingletSDs, &overlapESs, molecule);
for(int s=0; sOutputLog(boost::format("%s%d\n") % this->messageStartStepNASCO.c_str() % (s+1) );
// update momenta
this->UpdateMomenta(molecule, matrixForce, dt);
// update coordinates
this->UpdateCoordinates(tmpMolecule, molecule, dt);
// update electronic structure
requireGuess = (s==0);
tmpES->DoSCF(requireGuess);
tmpES->DoCIS();
// update force
matrixForce = tmpES->GetForce(elecState);
// update momenta
this->UpdateMomenta(molecule, matrixForce, dt);
// calculate overlaps
currentES->CalcOverlapAOsWithAnotherConfiguration(overlapAOs, tmpMolecule);
currentES->CalcOverlapMOsWithAnotherElectronicStructure(overlapMOs, overlapAOs, *tmpES);
currentES->CalcOverlapSingletSDsWithAnotherElectronicStructure(overlapSingletSDs, overlapMOs);
currentES->CalcOverlapESsWithAnotherElectronicStructure(overlapESs, overlapSingletSDs, *tmpES);
// decide next eigenstates
this->DecideNextElecState(&elecState, &nonAdiabaticPhaseIndex, numElecStates, overlapESs, &realRand);
// Synchronize molecular configuration and electronic states
molecule.SynchronizeConfigurationTo(tmpMolecule);
swap(currentES, tmpES);
currentES->SetMolecule(&molecule);
tmpES->SetMolecule(&tmpMolecule);
// output results
this->OutputLog(boost::format("%s%d\n\n") % this->messageElectronicState % elecState );
this->OutputEnergies(*currentES, molecule, initialEnergy, elecState);
molecule.OutputConfiguration();
molecule.OutputXyzCOM();
molecule.OutputXyzCOC();
molecule.OutputMomenta();
this->OutputLog(boost::format("%s%lf\n") % this->messageTime.c_str()
% (dt*static_cast(s+1)/Parameters::GetInstance()->GetFs2AU()));
this->OutputLog(boost::format("%s%d\n") % this->messageEndStepNASCO.c_str() % (s+1) );
}
}
catch(MolDSException ex){
this->FreeOverlapsDifferentMolecules(&overlapAOs, &overlapMOs, &overlapSingletSDs, &overlapESs, molecule);
throw ex;
}
this->FreeOverlapsDifferentMolecules(&overlapAOs, &overlapMOs, &overlapSingletSDs, &overlapESs, molecule);
this->OutputLog(this->messageEndNASCO);
}
void NASCO::UpdateMomenta(Molecule& molecule,
double const* const* matrixForce,
const double dt) const{
for(int a=0; aGetPxyz()[i] += 0.5*dt*(matrixForce[a][i]);
}
}
}
void NASCO::UpdateCoordinates(Molecule& tmpMolecule,
const Molecule& molecule,
const double dt) const{
for(int a=0; aGetCoreMass();
for(int i=0; iGetXyz()[i] = atom->GetXyz()[i] + dt*atom->GetPxyz()[i]/coreMass;
}
}
tmpMolecule.CalcBasicsConfiguration();
}
void NASCO::DecideNextElecState(int* elecState,
int* nonAdiabaticPhaseIndex,
int numElecStates,
double const* const* overlapESs,
boost::variate_generator<
boost::mt19937&,
boost::uniform_real<>
> (*realRand)) const{
double normalizedConstantHoppProbability=0.0;
for(int i=0; i(numElecStates*(*realRand)());
hoppingProbability = fabs(overlapESs[hoppingDestinationState][*elecState])
/normalizedConstantHoppProbability;
if((*realRand)() < hoppingProbability){
if(overlapESs[hoppingDestinationState][*elecState]<0.0){
*nonAdiabaticPhaseIndex += 1;
}
*elecState = hoppingDestinationState;
break;
}
}
}
void NASCO::SetMessages(){
this->errorMessageTheoryType = "\ttheory type = ";
this->errorMessageNotEnebleTheoryType = "Error in nasco::NASCO::CheckEnableTheoryType: Non available theory is set.\n";
this->messageStartNASCO = "********** START: NASCO **********\n";
this->messageEndNASCO = "********** DONE: NASCO **********\n";
this->messageInitialConditionNASCO = "\n\t========= Initial conditions \n";
this->messageStartStepNASCO = "\n\t========== START: NASCO step ";
this->messageEndStepNASCO = "\t========== DONE: NASCO step ";
this->messageEnergies = "\tEnergies:\n";
this->messageEnergiesTitle = "\t\t|\tkind\t\t\t| [a.u.] | [eV] | \n";
this->messageCoreKineticEnergy = "Core kinetic: ";
this->messageCoreRepulsionEnergy = "Core repulsion: ";
this->messageVdWCorrectionEnergy = "VdW correction: ";
this->messageElectronicEnergy = "Electronic\n\t\t(inc. core rep.):";
this->messageElectronicEnergyVdW = "Electronic\n\t\t(inc. core rep. and vdW):";
this->messageTotalEnergy = "Total: ";
this->messageErrorEnergy = "Error: ";
this->messageElectronicState = "\tElectronic eigenstate: ";
this->messageTime = "\tTime in [fs]: ";
}
double NASCO::OutputEnergies(const ElectronicStructure& electronicStructure,
const Molecule& molecule,
int elecState) const{
double eV2AU = Parameters::GetInstance()->GetEV2AU();
double coreKineticEnergy = 0.0;
for(int a=0; aGetCoreMass();
for(int i=0; iGetPxyz()[i],2.0)/coreMass;
}
}
// output energies:
this->OutputLog(this->messageEnergies);
this->OutputLog(this->messageEnergiesTitle);
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageCoreKineticEnergy.c_str()
% coreKineticEnergy
% (coreKineticEnergy/eV2AU));
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageCoreRepulsionEnergy.c_str()
% electronicStructure.GetCoreRepulsionEnergy()
% (electronicStructure.GetCoreRepulsionEnergy()/eV2AU));
if(Parameters::GetInstance()->RequiresVdWSCF()){
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageVdWCorrectionEnergy.c_str()
% electronicStructure.GetVdWCorrectionEnergy()
% (electronicStructure.GetVdWCorrectionEnergy()/eV2AU));
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageElectronicEnergyVdW.c_str()
% electronicStructure.GetElectronicEnergy(elecState)
% (electronicStructure.GetElectronicEnergy(elecState)/eV2AU));
}
else{
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageElectronicEnergy.c_str()
% electronicStructure.GetElectronicEnergy(elecState)
% (electronicStructure.GetElectronicEnergy(elecState)/eV2AU));
}
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageTotalEnergy.c_str()
% (coreKineticEnergy + electronicStructure.GetElectronicEnergy(elecState))
% ((coreKineticEnergy + electronicStructure.GetElectronicEnergy(elecState))/eV2AU));
return (coreKineticEnergy + electronicStructure.GetElectronicEnergy(elecState));
}
void NASCO::OutputEnergies(const ElectronicStructure& electronicStructure,
const Molecule& molecule,
const double initialEnergy,
int elecState) const{
double energy = this->OutputEnergies(electronicStructure, molecule, elecState);
double eV2AU = Parameters::GetInstance()->GetEV2AU();
this->OutputLog(boost::format("\t\t%s\t%e\t%e\n\n") % this->messageErrorEnergy.c_str()
% (initialEnergy - energy)
% ((initialEnergy - energy)/eV2AU));
}
void NASCO::SetEnableTheoryTypes(){
this->enableTheoryTypes.clear();
this->enableTheoryTypes.push_back(MNDO);
this->enableTheoryTypes.push_back(AM1);
this->enableTheoryTypes.push_back(AM1D);
this->enableTheoryTypes.push_back(PM3);
this->enableTheoryTypes.push_back(PM3D);
this->enableTheoryTypes.push_back(PM3PDDG);
}
void NASCO::CheckEnableTheoryType(TheoryType theoryType){
bool isEnable = false;
for(int i=0; ienableTheoryTypes.size();i++){
if(theoryType == this->enableTheoryTypes[i]){
isEnable = true;
break;
}
}
if(!isEnable){
stringstream ss;
ss << this->errorMessageNotEnebleTheoryType;
ss << this->errorMessageTheoryType << TheoryTypeStr(theoryType) << endl;
throw MolDSException(ss.str());
}
}
void NASCO::MallocOverlapsDifferentMolecules(double*** overlapAOs,
double*** overlapMOs,
double*** overlapSingletSDs,
double*** overlapESs,
const Molecule& molecule) const{
int dimOverlapAOs = molecule.GetTotalNumberAOs();
int dimOverlapMOs = dimOverlapAOs;
int dimOverlapSingletSDs = Parameters::GetInstance()->GetActiveOccCIS()
*Parameters::GetInstance()->GetActiveVirCIS()
+1;
int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
MallocerFreer::GetInstance()->Malloc(overlapAOs, dimOverlapAOs, dimOverlapAOs);
MallocerFreer::GetInstance()->Malloc(overlapMOs, dimOverlapMOs, dimOverlapMOs);
MallocerFreer::GetInstance()->Malloc(overlapSingletSDs, dimOverlapSingletSDs, dimOverlapSingletSDs);
MallocerFreer::GetInstance()->Malloc(overlapESs, dimOverlapESs, dimOverlapESs);
}
void NASCO::FreeOverlapsDifferentMolecules(double*** overlapAOs,
double*** overlapMOs,
double*** overlapSingletSDs,
double*** overlapESs,
const MolDS_base::Molecule& molecule) const{
int dimOverlapAOs = molecule.GetTotalNumberAOs();
int dimOverlapMOs = dimOverlapAOs;
int dimOverlapSingletSDs = Parameters::GetInstance()->GetActiveOccCIS()
*Parameters::GetInstance()->GetActiveVirCIS()
+1;
int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO();
MallocerFreer::GetInstance()->Free(overlapAOs, dimOverlapAOs, dimOverlapAOs);
MallocerFreer::GetInstance()->Free(overlapMOs, dimOverlapMOs, dimOverlapMOs);
MallocerFreer::GetInstance()->Free(overlapSingletSDs, dimOverlapSingletSDs, dimOverlapSingletSDs);
MallocerFreer::GetInstance()->Free(overlapESs, dimOverlapESs, dimOverlapESs);
}
}
molds-0.3.1/src/third_parties/ 0000755 0001750 0001750 00000000000 12423226356 015536 5 ustar mbanck mbanck molds-0.3.1/src/third_parties/rEnumStr/ 0000755 0001750 0001750 00000000000 12423226356 017315 5 ustar mbanck mbanck molds-0.3.1/src/third_parties/rEnumStr/rEnumStr.h 0000755 0001750 0001750 00000012531 12423226356 021252 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// //
// This file is part of MolDS. //
// This file is a modified version of the original rEnumStr.h. //
// The modification is carried in 2013/03/01 to delete Japanese. //
// The original rEnumStr.h is distributed at //
// http://www.geocities.jp/rage2050a/rEnumStr/rEnumStr.html //
// The copyright of the original rEnumStr.h is shown below. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
/*---------------------------------------------------------------------------
Copyright (C) 2004 rage2050 rage2050@mail.goo.ne.jp
(name MD5/UTF-8: ab93b9b4f0bec5870b90ceb98d08b7e2)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
---------------------------------------------------------------------------*/
//---------------------------------------------------------------------------
//#ifndef rEnumStrH
//#define rEnumStrH
//---------------------------------------------------------------------------
#ifndef RENUMSTR_BODY //{
#error RENUMSTR_BODY should be defined before #include "rEnumStr.h"
#define RENUMSTR_BEGIN(nameEnum, nameStr)
#define RENUMSTR(idEnum, idStr)
#define RENUMSTR1(idEnum)
#define RENUMSTR_LET(idEnum, val, idStr)
#define RENUMSTR_ENUMONLY(line)
#define RENUMSTR_END()
#define RENUMSTR_BODY
#define RENUMSTR_BODYFLAG
// doxygen }
#else //}{
//---------------------------------------------------------------------------
#if RENUMSTR_BODY //{
#undef RENUMSTR_BEGIN
#undef RENUMSTR
#undef RENUMSTR1
#undef RENUMSTR_LET
#undef RENUMSTR_ENUMONLY
#undef RENUMSTR_END
#ifndef RENUMSTR_BODYFLAG
#define RENUMSTR_BODYFLAG 1
#endif
#ifndef RENUMSTR_DEFAULTSTR
#define RENUMSTR_DEFAULTSTR "???"
#endif
#define RENUMSTR_BEGIN(nameEnum, nameStr) const char *nameStr(int i) { \
switch (i) { \
default: return RENUMSTR_DEFAULTSTR;
#if RENUMSTR_BODYFLAG //{
#define RENUMSTR(idEnum, idStr) case idEnum: return idStr;
#define RENUMSTR1(idEnum) case idEnum: return #idEnum;
#define RENUMSTR_LET(idEnum, val, idStr) case idEnum: return idStr;
#else //}{
#define RENUMSTR(idEnum, idStr)
#define RENUMSTR1(idEnum)
#define RENUMSTR_LET(idEnum, val, idStr)
#endif //}
#define RENUMSTR_ENUMONLY(line)
#define RENUMSTR_END() } \
}
//---------------------------------------------------------------------------
#else //}{ !RENUMSTR_BODY
#undef RENUMSTR_BEGIN
#undef RENUMSTR
#undef RENUMSTR1
#undef RENUMSTR_LET
#undef RENUMSTR_ENUMONLY
#undef RENUMSTR_END
#ifdef RENUMSTR_BODYFLAG
#error RENUMSTR_BODYFLAG should be difeined in the source files
#endif
#define RENUMSTR_BEGIN(nameEnum, nameStr) const char *nameStr(int); \
enum nameEnum {
#define RENUMSTR(idEnum, idStr) idEnum,
#define RENUMSTR1(idEnum) idEnum,
#define RENUMSTR_LET(idEnum, val, idStr) idEnum=val,
#define RENUMSTR_ENUMONLY(line) line,
#define RENUMSTR_END() };
//---------------------------------------------------------------------------
#endif //}
//#undef RENUMSTR_DEFAULTSTR
#undef RENUMSTR_BODYFLAG
#undef RENUMSTR_BODY
//---------------------------------------------------------------------------
#endif //}
//#endif
molds-0.3.1/src/base/ 0000755 0001750 0001750 00000000000 12423226355 013606 5 ustar mbanck mbanck molds-0.3.1/src/base/Uncopyable.h 0000644 0001750 0001750 00000003173 12423226355 016064 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_UNCOPYABLE
#define INCLUDED_UNCOPYABLE
namespace MolDS_base{
class Uncopyable{
public:
protected:
Uncopyable(){};
~Uncopyable(){};
private:
Uncopyable(const Uncopyable&);
Uncopyable& operator = (const Uncopyable&);
};
}
#endif
molds-0.3.1/src/base/Enums.h 0000644 0001750 0001750 00000014340 12423226355 015050 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// Copyright (C) 2012-2012 Katsuhiko Nishimra //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_ENUMS
#define INCLUDED_ENUMS
#ifndef RENUMSTR_BODY
#define RENUMSTR_BODY 0
#endif
#include "../third_parties/rEnumStr/rEnumStr.h"
namespace MolDS_base{
RENUMSTR_BEGIN( SimulationType, SimulationTypeStr )
RENUMSTR( Once, "Once" )
RENUMSTR( MD, "MD" )
RENUMSTR( MC, "MC" )
RENUMSTR( RPMD, "RPMD" )
RENUMSTR( NASCO, "NASCO" )
RENUMSTR( PrincipalAxes, "PrincipalAxes" )
RENUMSTR( Translate, "Translate" )
RENUMSTR( Rotate, "Rotate" )
RENUMSTR( Optimization, "Optimization" )
RENUMSTR( SimulationType_end, "SimulationType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( TheoryType, TheoryTypeStr )
RENUMSTR( CNDO2, "CNDO/2" )
RENUMSTR( INDO, "INDO" )
RENUMSTR( ZINDOS, "ZINDO/S" )
RENUMSTR( MNDO, "MNDO" )
RENUMSTR( AM1, "AM1" )
RENUMSTR( AM1D, "AM1-D" )
RENUMSTR( PM3, "PM3" )
RENUMSTR( PM3D, "PM3-D" )
RENUMSTR( PM3PDDG, "PM3/PDDG" )
RENUMSTR( TheoryType_end, "TheoryType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( OptimizationMethodType, OptimizationMethodTypeStr )
RENUMSTR( ConjugateGradientMethod, "Conjugate gradient" )
RENUMSTR( SteepestDescentMethod, "Steepest descent" )
RENUMSTR( BFGSMethod, "BFGS" )
RENUMSTR( GEDIISMethod, "GEDIIS" )
RENUMSTR( OptimizationMethodType_end, "OptimizationMethodType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( RotatingType, RotatingTypeStr )
RENUMSTR( Axis, "Axis" )
RENUMSTR( Eular, "EularAngle" )
RENUMSTR( RotatingType_end, "RotatingType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( RotatedObjectType, RotatedObjectTypeStr )
RENUMSTR( System, "System" )
RENUMSTR( Frame, "Frame" )
RENUMSTR( RotatedObjectType_end, "RotatedObjectType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( ShellType, ShellTypeStr )
RENUMSTR( k, "k" )
RENUMSTR( l, "l" )
RENUMSTR( m, "m" )
RENUMSTR( ShellType_end, "ShellType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( CartesianType, CartesianTypeStr )
RENUMSTR( XAxis, "XAxis" )
RENUMSTR( YAxis, "YAxis" )
RENUMSTR( ZAxis, "ZAxis" )
RENUMSTR( CartesianType_end, "CartesianType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( AzimuthalType, AzimuthalTypeStr )
RENUMSTR( sAzimuthal, "s-azimuthal-quantum-number" )
RENUMSTR( pAzimuthal, "p-azimuthal-quantum-number" )
RENUMSTR( dAzimuthal, "d-azimuthal-quantum-number" )
RENUMSTR( AzimuthalType_end, "AzimuthalType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( OrbitalType, OrbitalTypeStr )
RENUMSTR( s, "s" )
RENUMSTR( py, "py" )
RENUMSTR( pz, "pz" )
RENUMSTR( px, "px" )
RENUMSTR( dxy, "dxy" )
RENUMSTR( dyz, "dyz" )
RENUMSTR( dzz, "dzz" )
RENUMSTR( dzx, "dzx" )
RENUMSTR( dxxyy, "dxxyy" )
RENUMSTR( OrbitalType_end, "OrbitalType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( AtomType, AtomTypeStr )
RENUMSTR( H, "H" )
RENUMSTR( He, "He" )
RENUMSTR( Li, "Li" )
RENUMSTR( Be, "Be" )
RENUMSTR( B, "B" )
RENUMSTR( C, "C" )
RENUMSTR( N, "N" )
RENUMSTR( O, "O" )
RENUMSTR( F, "F" )
RENUMSTR( Ne, "Ne" )
RENUMSTR( Na, "Na" )
RENUMSTR( Mg, "Mg" )
RENUMSTR( Al, "Al" )
RENUMSTR( Si, "Si" )
RENUMSTR( P, "P" )
RENUMSTR( S, "S" )
RENUMSTR( Cl, "Cl" )
RENUMSTR( Ar, "Ar" )
RENUMSTR( EPC, "Environmental Point Charge" )
RENUMSTR( AtomType_end, "AtomType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( STOnGType, STOnGTypeStr )
RENUMSTR( STO1G, "STO1G" )
RENUMSTR( STO2G, "STO2G" )
RENUMSTR( STO3G, "STO3G" )
RENUMSTR( STO4G, "STO4G" )
RENUMSTR( STO5G, "STO5G" )
RENUMSTR( STO6G, "STO6G" )
RENUMSTR( STOnGType_end, "STOnGType_end" )
RENUMSTR_END()
// For the definition of the MultipopleType, see appendix in [DT_1977].
RENUMSTR_BEGIN( MultipoleType, MultipoleTypeStr )
RENUMSTR( sQ, "q(small Q)" )
RENUMSTR( Qxx, "Qxx" )
RENUMSTR( Qyy, "Qyy" )
RENUMSTR( Qzz, "Qzz" )
RENUMSTR( Qxz, "Qxz" )
RENUMSTR( Qyz, "Qyz" )
RENUMSTR( Qxy, "Qxy" )
RENUMSTR( mux, "mux" )
RENUMSTR( muy, "muy" )
RENUMSTR( muz, "muz" )
RENUMSTR( MultipoleType_end, "MultipoleType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( ExceptionKey, ExceptionKeyStr )
RENUMSTR( LapackInfo, "LapackInfo" )
RENUMSTR( EmptyQueue, "EmptyQueue" )
RENUMSTR( GEDIISErrorID, "GEDIISErrorID" )
RENUMSTR( ExceptionKey_end, "ExceptionKey_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( MpiFunctionType, MpiFunctionTypeStr )
RENUMSTR( Send, "Send" )
RENUMSTR( Recv, "Recv" )
RENUMSTR( Broadcast, "Broadcast" )
RENUMSTR( MpiFunctionType_end, "MpiFunctionType_end" )
RENUMSTR_END()
RENUMSTR_BEGIN( GEDIISErrorID, GEDIISErrorStr )
RENUMSTR( GEDIISNotSufficientHistory, "GEDIISNotSufficientHistory" )
RENUMSTR( GEDIISNegativeCoefficient, "GEDIISNegativeCoefficient" )
RENUMSTR( GEDIISLapackInfo, "GEDIISLapackInfo" )
RENUMSTR( GEDIISErrorID_end, "GEDIISErrorID_end" )
RENUMSTR_END()
}
#endif
molds-0.3.1/src/base/Parameters.cpp 0000644 0001750 0001750 00000033052 12423226355 016420 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// Copyright (C) 2012-2012 Katsuhiko Nishimra //
// Copyright (C) 2012-2013 Michihiro Okuyama
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include"Enums.h"
#include"Uncopyable.h"
#include"PrintController.h"
#include"MolDSException.h"
#include"MallocerFreer.h"
#include"../mpi/MpiInt.h"
#include"../mpi/MpiProcess.h"
#include"MallocerFreer.h"
#include"EularAngle.h"
#include"Parameters.h"
using namespace std;
namespace MolDS_base{
Parameters* Parameters::parameters = NULL;
// Physical constsnts
const double Parameters::eV2AU = 0.03674903;
const double Parameters::j2AU = 1.0e18/4.35974394;
const double Parameters::kcalMolin2AU = 0.00159360175;
const double Parameters::angstrom2AU = 1.0/0.5291772;
const double Parameters::nm2AU = 10.0*Parameters::angstrom2AU;
const double Parameters::kayser2AU = 4.556336e-6;
const double Parameters::fs2AU = 1.0/(2.418884326505e-2);
const double Parameters::gMolin2AU = 1.0e5/(6.0221415*9.1095);
const double Parameters::degree2Radian = M_PI / 180.0;
const double Parameters::boltzmann = 3.166791e-6;
const double Parameters::avogadro = 6.0221415e23;
const double Parameters::debye2AU = 0.393430191;
// constant
const double Parameters::vdWScalingFactorSCFPM3DAM1D = 1.40;
const double Parameters::vdWDampingFactorSCFPM3DAM1D = 23.0;
Parameters::Parameters(){
this->SetDefaultValues();
this->SetMessages();
this->indecesMOPlot = NULL;
this->elecIndecesHolePlot = NULL;
this->elecIndecesParticlePlot = NULL;
this->electronicStateIndecesMullikenCIS = NULL;
}
Parameters::~Parameters(){
MallocerFreer::GetInstance()->Free(&this->inertiaTensorOrigin,
CartesianType_end);
MallocerFreer::GetInstance()->Free(&this->rotatingOrigin,
CartesianType_end);
if(this->indecesMOPlot != NULL){
delete this->indecesMOPlot;
this->indecesMOPlot = NULL;
//this->OutputLog("indecesMOPlot deleted\n");
}
if(this->elecIndecesHolePlot != NULL){
delete this->elecIndecesHolePlot;
this->elecIndecesHolePlot = NULL;
//this->OutputLog("elecIndecesHolePlot deleted\n");
}
if(this->elecIndecesParticlePlot != NULL){
delete this->elecIndecesParticlePlot;
this->elecIndecesParticlePlot = NULL;
//this->OutputLog("elecIndecesParticlePlot deleted\n");
}
if(this->electronicStateIndecesMullikenCIS != NULL){
delete this->electronicStateIndecesMullikenCIS;
this->electronicStateIndecesMullikenCIS= NULL;
//this->OutputLog("electronicStateIndecesMullikenCIS deleted\n");
}
}
Parameters* Parameters::GetInstance(){
if(parameters == NULL){
parameters = new Parameters();
}
return parameters;
}
void Parameters::DeleteInstance(){
if(parameters != NULL){
delete parameters;
}
parameters = NULL;
}
void Parameters::SetDefaultValues(){
this->currentSimulation = Once;
this->currentTheory = CNDO2;
// SCF
this->thresholdSCF = 1.0e-8;
this->maxIterationsSCF = 100;
this->dampingThreshSCF = 1.0;
this->dampingWeightSCF = 0.8;
this->diisNumErrorVectSCF = 5;
this->diisStartErrorSCF = 1.0e-2;
this->diisEndErrorSCF = 1.0e-8;
this->requiresVdWSCF = false;
this->vdWScalingFactorSCF = 1.40;
this->vdWDampingFactorSCF = 23.0;
// MOPlot
this->fileNamePrefixMOPlot = "MO_";
this->gridNumberMOPlot[XAxis] = 25;
this->gridNumberMOPlot[YAxis] = 25;
this->gridNumberMOPlot[ZAxis] = 25;
this->frameLengthMOPlot[XAxis] = 20.0;
this->frameLengthMOPlot[YAxis] = 20.0;
this->frameLengthMOPlot[ZAxis] = 20.0;
// HolePlot
this->fileNamePrefixHolePlot = "hole_";
this->gridNumberHolePlot[XAxis] = 25;
this->gridNumberHolePlot[YAxis] = 25;
this->gridNumberHolePlot[ZAxis] = 25;
this->frameLengthHolePlot[XAxis] = 20.0;
this->frameLengthHolePlot[YAxis] = 20.0;
this->frameLengthHolePlot[ZAxis] = 20.0;
// ParticlePlot
this->fileNamePrefixParticlePlot = "particle_";
this->gridNumberParticlePlot[XAxis] = 25;
this->gridNumberParticlePlot[YAxis] = 25;
this->gridNumberParticlePlot[ZAxis] = 25;
this->frameLengthParticlePlot[XAxis] = 20.0;
this->frameLengthParticlePlot[YAxis] = 20.0;
this->frameLengthParticlePlot[ZAxis] = 20.0;
// Translation
this->translatingDifference[0] = 0.0;
this->translatingDifference[1] = 0.0;
this->translatingDifference[2] = 0.0;
// Principal axes
this->inertiaTensorOrigin = NULL;
// Rotation
this->rotatingOrigin = NULL;
this->rotatingAxis[0] = 0.0;
this->rotatingAxis[1] = 0.0;
this->rotatingAxis[2] = 1.0;
this->rotatingType = Axis;
this->rotatingEularAngles.SetAlpha(0.0);
this->rotatingEularAngles.SetBeta(0.0);
this->rotatingEularAngles.SetGamma(0.0);
// CIS
this->activeOccCIS = 10;
this->activeVirCIS = 10;
this->numberExcitedStatesCIS = 5;
this->requiresCIS = false;
this->isDavidsonCIS = true;
this->maxIterationsCIS = 100;
this->maxDimensionsCIS = 100;
this->normToleranceCIS = 1.0e-6;
this->numberPrintCoefficientsCIS = 1;
this->requiresExcitonEnergiesCIS = false;
this->requiresAllTransitionDipoleMomentsCIS = false;
this->requiresUnpairedPopCIS = false;
// Memory
this->limitHeapMemory = 256;
// MD
this->electronicStateIndexMD = 0;
this->totalStepsMD = 10;
this->timeWidthMD = 0.1*this->fs2AU;
// MC
this->electronicStateIndexMC = 0;
this->totalStepsMC = 10;
this->stepWidthMC = 0.05*this->angstrom2AU;
this->temperatureMC = 300;
this->seedMC = static_cast(time(0));
// RPMD
this->electronicStateIndexRPMD = 0;
this->numberElectronicStatesRPMD = 1;
this->totalStepsRPMD = 10;
this->timeWidthRPMD = 0.1*this->fs2AU;
this->temperatureRPMD = 300;
this->numberBeadsRPMD = 10;
this->seedRPMD = static_cast(time(0));
// NASCO
this->numberElectronicStatesNASCO = 3;
this->initialElectronicStateNASCO = 0;
this->totalStepsNASCO = 10;
this->timeWidthNASCO = 0.1*this->fs2AU;
this->seedNASCO = static_cast(time(0));
// Optimization
this->methodOptimization = ConjugateGradientMethod;
this->totalStepsOptimization = 50;
this->electronicStateIndexOptimization = 0;
this->maxGradientOptimization = 0.00045;
this->rmsGradientOptimization = 0.00030;
this->timeWidthOptimization = 50.0*this->fs2AU;
this->initialTrustRadiusOptimization = 0.3;
this->maxNormStepOptimization = 0.3;
// Frequencies
this->requiresFrequencies = false;
this->electronicStateIndexFrequencies = 0;
}
void Parameters::SetMessages(){
this->errorMessageGetIndecesMOPlotNull
= "Error in base::Parameters::GetIndecesMOPlot: indecesMOPlot is NULL.\n";
this->errorMessageGetIndecesHolePlotNull
= "Error in base::Parameters::GetIndecesHolePlot: elecIndecesHolePlot is NULL.\n";
this->errorMessageGetIndecesParticlePlotNull
= "Error in base::Parameters::GetIndecesParticlePlot: elecIndecesParticlePlot is NULL.\n";
this->errorMessageGetElectronicStateIndecesMullikenCISNull
= "Error in base::Parameters::GetElectronicStateIndecesMullikenCIS: electronicStateIndecesMullikenCIS is NULL.\n";
}
// methods for translation
void Parameters::SetTranslatingDifference(double x, double y, double z){
this->translatingDifference[0] = x;
this->translatingDifference[1] = y;
this->translatingDifference[2] = z;
}
// methods for principal axes
void Parameters::SetInertiaTensorOrigin(double x, double y, double z){
MallocerFreer::GetInstance()->Malloc(&this->inertiaTensorOrigin, CartesianType_end);
this->inertiaTensorOrigin[0] = x;
this->inertiaTensorOrigin[1] = y;
this->inertiaTensorOrigin[2] = z;
}
// methods for rotation
void Parameters::SetRotatingOrigin(double x, double y, double z){
MallocerFreer::GetInstance()->Malloc(&this->rotatingOrigin, CartesianType_end);
this->rotatingOrigin[0] = x;
this->rotatingOrigin[1] = y;
this->rotatingOrigin[2] = z;
}
void Parameters::SetRotatingAxis(double x, double y, double z){
this->rotatingAxis[0] = x;
this->rotatingAxis[1] = y;
this->rotatingAxis[2] = z;
}
void Parameters::SetRotatingEularAngles(double alpha, double beta, double gamma){
this->rotatingEularAngles.SetAlpha(alpha);
this->rotatingEularAngles.SetBeta(beta);
this->rotatingEularAngles.SetGamma(gamma);
}
// methods for MOPlot
vector* Parameters::GetIndecesMOPlot() const{
#ifdef MOLDS_DBG
if(this->indecesMOPlot==NULL) throw MolDSException(this->errorMessageGetIndecesMOPlotNull);
#endif
return this->indecesMOPlot;
}
void Parameters::AddIndexMOPlot(int moIndex){
if(this->indecesMOPlot==NULL){
this->indecesMOPlot = new vector;
}
this->indecesMOPlot->push_back(moIndex);
}
void Parameters::SetGridNumberMOPlot(int Nx, int Ny, int Nz){
this->gridNumberMOPlot[XAxis] = Nx;
this->gridNumberMOPlot[YAxis] = Ny;
this->gridNumberMOPlot[ZAxis] = Nz;
}
void Parameters::SetFrameLengthMOPlot(double lx, double ly, double lz){
this->frameLengthMOPlot[XAxis] = lx;
this->frameLengthMOPlot[YAxis] = ly;
this->frameLengthMOPlot[ZAxis] = lz;
}
// methods for HolePlot
vector* Parameters::GetElecIndecesHolePlot() const{
#ifdef MOLDS_DBG
if(this->elecIndecesHolePlot==NULL) throw MolDSException(this->errorMessageGetIndecesHolePlotNull);
#endif
return this->elecIndecesHolePlot;
}
void Parameters::AddElecIndexHolePlot(int elecIndex){
if(this->elecIndecesHolePlot==NULL){
this->elecIndecesHolePlot = new vector;
}
this->elecIndecesHolePlot->push_back(elecIndex);
}
void Parameters::SetGridNumberHolePlot(int Nx, int Ny, int Nz){
this->gridNumberHolePlot[XAxis] = Nx;
this->gridNumberHolePlot[YAxis] = Ny;
this->gridNumberHolePlot[ZAxis] = Nz;
}
void Parameters::SetFrameLengthHolePlot(double lx, double ly, double lz){
this->frameLengthHolePlot[XAxis] = lx;
this->frameLengthHolePlot[YAxis] = ly;
this->frameLengthHolePlot[ZAxis] = lz;
}
// methods for ParticlePlot
const vector* Parameters::GetElecIndecesParticlePlot() const{
#ifdef MOLDS_DBG
if(this->elecIndecesParticlePlot==NULL) throw MolDSException(this->errorMessageGetIndecesParticlePlotNull);
#endif
return this->elecIndecesParticlePlot;
}
void Parameters::AddElecIndexParticlePlot(int elecIndex){
if(this->elecIndecesParticlePlot==NULL){
this->elecIndecesParticlePlot = new vector;
}
this->elecIndecesParticlePlot->push_back(elecIndex);
}
void Parameters::SetGridNumberParticlePlot(int Nx, int Ny, int Nz){
this->gridNumberParticlePlot[XAxis] = Nx;
this->gridNumberParticlePlot[YAxis] = Ny;
this->gridNumberParticlePlot[ZAxis] = Nz;
}
void Parameters::SetFrameLengthParticlePlot(double lx, double ly, double lz){
this->frameLengthParticlePlot[XAxis] = lx;
this->frameLengthParticlePlot[YAxis] = ly;
this->frameLengthParticlePlot[ZAxis] = lz;
}
// methods for CIS
vector* Parameters::GetElectronicStateIndecesMullikenCIS() const{
#ifdef MOLDS_DBG
if(this->electronicStateIndecesMullikenCIS==NULL) throw MolDSException(this->errorMessageGetElectronicStateIndecesMullikenCISNull);
#endif
return this->electronicStateIndecesMullikenCIS;
}
void Parameters::AddElectronicStateIndexMullikenCIS(int electronicStateIndex){
if(this->electronicStateIndecesMullikenCIS==NULL){
this->electronicStateIndecesMullikenCIS = new vector;
}
this->electronicStateIndecesMullikenCIS->push_back(electronicStateIndex);
}
bool Parameters::RequiresMullikenCIS() const{
return (this->electronicStateIndecesMullikenCIS!=NULL &&
0electronicStateIndecesMullikenCIS->size());
}
}
molds-0.3.1/src/base/InputParser.h 0000644 0001750 0001750 00000034705 12423226355 016244 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2012 Mikiya Fujii //
// Copyright (C) 2012-2012 Katsuhiko Nishimra //
// Copyright (C) 2012-2013 Michihiro Okuyama //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_INPUT_PARSER
#define INCLUDED_INPUT_PARSER
namespace MolDS_base{
// InputParser is singleton
class InputParser: public PrintController, private Uncopyable{
public:
static InputParser* GetInstance();
static void DeleteInstance();
void Parse(Molecule* molecule, int argc, char *argv[]) const;
private:
static InputParser* inputParser;
InputParser();
~InputParser();
void SetMessages();
std::string errorMessageInputFileEmpty;
std::string errorMessageNotFoundInputFile;
std::string errorMessageNonValidTheoriesEpc;
std::string errorMessageNonValidTheoriesMD;
std::string errorMessageNonValidExcitedStatesMD;
std::string errorMessageNonValidExcitedStatesMC;
std::string errorMessageNonValidTheoriesRPMD;
std::string errorMessageNonValidExcitedStatesRPMD;
std::string errorMessageNonValidTheoriesNASCO;
std::string errorMessageNonValidNumberExcitedStatesNASCO;
std::string errorMessageNonValidInitialElectronicStateNASCO;
std::string errorMessageNonValidTheoriesOptimization;
std::string errorMessageNonValidExcitedStatesOptimization;
std::string errorMessageNonValidElectronicStateFrequencies;
std::string errorMessageNonValidTheoryFrequencies;
std::string errorMessageElecState;
std::string errorMessageInputFile;
std::string errorMessageTheory;
std::string errorMessageNumberExcitedStateCIS;
std::string errorMessageNumberElectronicStatesNASCO;
std::string errorMessageInitialElectronicStateNASCO;
std::string messageStartParseInput;
std::string messageDoneParseInput;
std::string messageTotalNumberAOs;
std::string messageTotalNumberAtoms;
std::string messageTotalNumberValenceElectrons;
std::string messageInputTerms;
// SCF
std::string messageScfConditions;
std::string messageScfMaxIterations;
std::string messageScfRmsDensity;
std::string messageScfDampingThresh;
std::string messageScfDampingWeight;
std::string messageScfDiisNumErrorVect;
std::string messageScfDiisStartError;
std::string messageScfDiisEndError;
std::string messageScfVdW;
std::string messageScfVdWScalingFactor;
std::string messageScfVdWDampingFactor;
// CIS
std::string messageCisConditions;
std::string messageCisNumberActiveOcc;
std::string messageCisNumberActiveVir;
std::string messageCisNumberExcitedStates;
std::string messageCisDavidson;
std::string messageCisNormTolerance;
std::string messageCisMaxIterations;
std::string messageCisMaxDimensions;
std::string messageCisExcitonEnergies;
std::string messageCisAllTransitionDipoleMoments;
std::string messageCisNumPrintCoefficients;
std::string messageCisMulliken;
// Memory
std::string messageMemoryConditions;
std::string messageMemoryLimitHeap;
// MD
std::string messageMdConditions;
std::string messageMdTotalSteps;
std::string messageMdElecState;
std::string messageMdTimeWidth;
// MC
std::string messageMcConditions;
std::string messageMcTotalSteps;
std::string messageMcElecState;
std::string messageMcStepWidth;
std::string messageMcTemperature;
std::string messageMcSeed;
// RPMD
std::string messageRpmdConditions;
std::string messageRpmdTotalSteps;
std::string messageRpmdElecState;
std::string messageRpmdNumElecStates;
std::string messageRpmdTimeWidth;
std::string messageRpmdTemperature;
std::string messageRpmdNumBeads;
std::string messageRpmdSeed;
// NASCO
std::string messageNascoConditions;
std::string messageNascoTotalSteps;
std::string messageNascoNumElecStates;
std::string messageNascoInitialElecState;
std::string messageNascoTimeWidth;
std::string messageNascoSeed;
// Optimization
std::string messageOptimizationConditions;
std::string messageOptimizationMethod;
std::string messageOptimizationTotalSteps;
std::string messageOptimizationElecState;
std::string messageOptimizationTimeWidth;
std::string messageOptimizationRmsGradient;
std::string messageOptimizationMaxGradient;
std::string messageOptimizationInitialTrustRadius;
std::string messageOptimizationMaxNormStep;
// Frequencies (Normal modes)
std::string messageFrequenciesConditions;
std::string messageFrequenciesElecState;
// MOPlot
std::string messageMOPlotConditions;
std::string messageMOPlotIndex;
std::string messageMOPlotGridNumber;
std::string messageMOPlotFrameLength;
std::string messageMOPlotFilePrefix;
// HolePlot
std::string messageHolePlotConditions;
std::string messageHolePlotElecIndex;
std::string messageHolePlotGridNumber;
std::string messageHolePlotFrameLength;
std::string messageHolePlotFilePrefix;
// ParticlePlot
std::string messageParticlePlotConditions;
std::string messageParticlePlotElecIndex;
std::string messageParticlePlotGridNumber;
std::string messageParticlePlotFrameLength;
std::string messageParticlePlotFilePrefix;
// unit
std::string messageFs;
std::string messageK;
std::string messageAngst;
std::string messageMB;
// others
std::string stringYES;
std::string stringNO;
std::string stringSpace;
std::string stringTab;
std::string stringCommentOut;
// Theory
std::string stringTheory;
std::string stringTheoryEnd;
std::string stringTheoryCNDO2;
std::string stringTheoryINDO;
std::string stringTheoryZINDOS;
std::string stringTheoryMNDO;
std::string stringTheoryAM1;
std::string stringTheoryAM1D;
std::string stringTheoryPM3;
std::string stringTheoryPM3D;
std::string stringTheoryPM3PDDG;
// geometry
std::string stringGeometry;
std::string stringGeometryEnd;
// EPC
std::string stringEpc;
std::string stringEpcEnd;
std::string stringEpcCharge;
// SCF
std::string stringScf;
std::string stringScfEnd;
std::string stringScfMaxIter;
std::string stringScfRmsDensity;
std::string stringScfDampingThresh;
std::string stringScfDampingWeight;
std::string stringScfDiisNumErrorVect;
std::string stringScfDiisStartError;
std::string stringScfDiisEndError;
std::string stringScfVdW;
std::string stringScfVdWScalingFactor;
std::string stringScfVdWDampingFactor;
// MOPlot
std::string stringMO;
std::string stringMOPlot;
std::string stringMOPlotEnd;
std::string stringMOPlotGridNumber;
std::string stringMOPlotFrameLength;
std::string stringMOPlotFilePrefix;
// HolePlot
std::string stringHolePlot;
std::string stringHolePlotEnd;
std::string stringHolePlotElecIndex;
std::string stringHolePlotGridNumber;
std::string stringHolePlotFrameLength;
std::string stringHolePlotFilePrefix;
// ParticlePlot
std::string stringParticlePlot;
std::string stringParticlePlotEnd;
std::string stringParticlePlotElecIndex;
std::string stringParticlePlotGridNumber;
std::string stringParticlePlotFrameLength;
std::string stringParticlePlotFilePrefix;
// Principal axes
std::string stringInertiaTensor;
std::string stringInertiaTensorEnd;
std::string stringInertiaTensorOrigin;
// Rotation
std::string stringRotate;
std::string stringRotateEnd;
std::string stringRotatingOrigin;
std::string stringRotatingAxis;
std::string stringRotatingAngle;
std::string stringRotatingAngles;
std::string stringRotatingType;
std::string stringRotatingTypeAxis;
std::string stringRotatingTypeEularAngle;
// Translation
std::string stringTranslate;
std::string stringTranslateEnd;
std::string stringTranslatingDifference;
// CIS
std::string stringCIS;
std::string stringCISEnd;
std::string stringCISActiveOcc;
std::string stringCISActiveVir;
std::string stringCISNStates;
std::string stringCISDavidson;
std::string stringCISMaxIter;
std::string stringCISMaxDimensions;
std::string stringCISNormTolerance;
std::string stringCISExcitonEnergies;
std::string stringCISAllTransitionDipoleMoments;
std::string stringCISNumPrintCoefficients;
std::string stringCISMulliken;
std::string stringCISUnpairedPop;
// Memory
std::string stringMemory;
std::string stringMemoryEnd;
std::string stringMemoryLimitHeap;
// MD
std::string stringMD;
std::string stringMDEnd;
std::string stringMDTotalSteps;
std::string stringMDElecState;
std::string stringMDTimeWidth;
// MC
std::string stringMC;
std::string stringMCEnd;
std::string stringMCTotalSteps;
std::string stringMCElecState;
std::string stringMCStepWidth;
std::string stringMCTemperature;
std::string stringMCSeed;
// RPMD
std::string stringRPMD;
std::string stringRPMDEnd;
std::string stringRPMDTotalSteps;
std::string stringRPMDElecState;
std::string stringRPMDNumElecStates;
std::string stringRPMDTimeWidth;
std::string stringRPMDTemperature;
std::string stringRPMDNumBeads;
std::string stringRPMDSeed;
// NASCO
std::string stringNASCO;
std::string stringNASCOEnd;
std::string stringNASCOTotalSteps;
std::string stringNASCONumElecStates;
std::string stringNASCOInitialElecState;
std::string stringNASCOTimeWidth;
std::string stringNASCOSeed;
// Optimization
std::string stringOptimization;
std::string stringOptimizationEnd;
std::string stringOptimizationMethod;
std::string stringOptimizationBFGS;
std::string stringOptimizationConjugateGradient;
std::string stringOptimizationGEDIIS;
std::string stringOptimizationSteepestDescent;
std::string stringOptimizationTotalSteps;
std::string stringOptimizationElecState;
std::string stringOptimizationMaxGradient;
std::string stringOptimizationRmsGradient;
std::string stringOptimizationTimeWidth;
std::string stringOptimizationInitialTrustRadius;
std::string stringOptimizationMaxNormStep;
// Frequencies (Normal modes)
std::string stringFrequencies;
std::string stringFrequenciesEnd;
std::string stringFrequenciesElecState;
void CalcMolecularBasics(Molecule* molecule) const;
void ValidateVdWConditions() const;
void ValidateEpcConditions(const Molecule& molecule) const;
void ValidateCisConditions(const Molecule& molecule) const;
void ValidateMdConditions(const Molecule& molecule) const;
void ValidateMcConditions(const Molecule& molecule) const;
void ValidateRpmdConditions(const Molecule& molecule) const;
void ValidateNascoConditions(const Molecule& molecule) const;
void ValidateOptimizationConditions(const Molecule& molecule) const;
void ValidateFrequenciesConditions() const;
void OutputMolecularBasics(Molecule* molecule) const;
void OutputScfConditions() const;
void OutputMemoryConditions() const;
void OutputCisConditions() const;
void OutputMdConditions() const;
void OutputMcConditions() const;
void OutputRpmdConditions() const;
void OutputNascoConditions() const;
void OutputOptimizationConditions() const;
void OutputFrequenciesConditions() const;
void OutputMOPlotConditions() const;
void OutputHolePlotConditions() const;
void OutputParticlePlotConditions() const;
void OutputInputTerms(std::vector inputTerms) const;
bool IsCommentOut(std::string str) const;
std::vector GetInputTerms(int argc, char *argv[]) const;
void StoreInputTermsFromRedirect(std::vector& inputTerms) const;
void StoreInputTermsFromFile(std::vector& inputTerms, char* fileName) const;
void AddInputTermsFromString(std::vector& inputTerms, std::string str) const;
int ParseMolecularGeometry(Molecule* molecule, std::vector* inputTerms, int parseIndex) const;
int ParseEpcsConfiguration(Molecule* molecule, std::vector* inputTerms, int parseIndex) const;
int ParseTheory(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsSCF(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsPrincipalAxes(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsTranslation(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsRotation(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsMOPlot(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsHolePlot(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsParticlePlot(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsCIS(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsMC(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsMD(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsRPMD(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsNASCO(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsOptimization(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsFrequencies(std::vector* inputTerms, int parseIndex) const;
int ParseConditionsMemory(std::vector* inputTerms, int parseIndex) const;
};
}
#endif
molds-0.3.1/src/base/MallocerFreer.h 0000644 0001750 0001750 00000033723 12423226355 016511 0 ustar mbanck mbanck //************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// Copyright (C) 2012-2012 Katushiko Nishimra //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see . //
//************************************************************************//
#ifndef INCLUDED_MALLOCERFREER
#define INCLUDED_MALLOCERFREER
namespace MolDS_base{
// MallocerFreer is singleton
class MallocerFreer: public PrintController, private Uncopyable{
public:
static MallocerFreer* GetInstance();
static void DeleteInstance();
//1d
template void Malloc(T** matrix, size_t size1) const{
if(*matrix!=NULL) return;
if(size1<=0) return;
double requiredMalloc = this->GetMemoryAmount(size1);
this->CheckLimitHeap(requiredMalloc);
*matrix = new T[size1]();
if(*matrix==NULL) throw MolDSException(this->errorMessageMallocFailure);
MallocerFreer::AddCurrentMalloced(requiredMalloc);
}
template void Initialize(T* matrix, size_t size1) const{
for(size_t i=0;i void Free(T** matrix, size_t size1) const{
if(*matrix==NULL) return;
delete [] *matrix;
double freedMalloc = this->GetMemoryAmount(size1);
MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc);
*matrix = NULL;
}
template double GetMemoryAmount(size_t size1) const{
return static_cast(sizeof(T))*static_cast(size1);
}
// 2d
template void Malloc(T*** matrix, size_t size1, size_t size2) const{
if(*matrix!=NULL) return;
if(size1*size2<=0) return;
double requiredMalloc = this->GetMemoryAmount(size1);
this->CheckLimitHeap(requiredMalloc);
T *p1d=NULL, **p2d=NULL;
try{
this->Malloc(&p1d, size1*size2);
p2d = new T*[size1];
if(p2d==NULL) throw MolDSException(this->errorMessageMallocFailure);
for(size_t i=0;iFree(&p1d, size1*size2);
if(p2d!=NULL) delete[] p2d;
throw ex;
}
}
template void Initialize(T** matrix, size_t size1, size_t size2) const{
for(size_t i=0;iInitialize(matrix[i], size2);
}
}
template void Free(T*** matrix, size_t size1, size_t size2) const{
if(*matrix==NULL) return;
T *p1d=NULL, **p2d=NULL;
p2d = *matrix;
p1d = p2d[0];
delete [] p2d;
this->Free(&p1d, size1*size2);
double freedMalloc = this->GetMemoryAmount(size1);
MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc);
*matrix = NULL;
}
// 3d
template void Malloc(T**** matrix, size_t size1, size_t size2, size_t size3) const{
if(*matrix!=NULL) return;
if(size1*size2*size3<=0) return;
double requiredMalloc = this->GetMemoryAmount(size1);
this->CheckLimitHeap(requiredMalloc);
T **p2d=NULL, ***p3d=NULL;
try{
this->Malloc(&p2d, size1*size2, size3);
p3d = new T**[size1];
if(p3d==NULL) throw MolDSException(this->errorMessageMallocFailure);
for(size_t i=0;iFree(&p2d, size1*size2, size3);
if(p3d!=NULL) delete[] p3d;
throw ex;
}
}
template void Initialize(T*** matrix, size_t size1, size_t size2, size_t size3) const{
for(size_t i=0;iInitialize(matrix[i], size2, size3);
}
}
template void Free(T**** matrix, size_t size1, size_t size2, size_t size3) const{
if(*matrix==NULL) return;
T **p2d=NULL, ***p3d=NULL;
p3d = *matrix;
p2d = p3d[0];
delete [] p3d;
this->Free(&p2d, size1*size2, size3);
double freedMalloc = this->GetMemoryAmount(size1);
MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc);
*matrix = NULL;
}
//4d
template void Malloc(T***** matrix, size_t size1, size_t size2, size_t size3, size_t size4) const{
if(*matrix!=NULL) return;
if(size1*size2*size3*size4<=0) return;
double requiredMalloc = this->GetMemoryAmount(size1);
this->CheckLimitHeap(requiredMalloc);
T ***p3d=NULL, ****p4d=NULL;
try{
this->Malloc(&p3d, size1*size2, size3, size4);
p4d = new T***[size1];
if(p4d==NULL) throw MolDSException(this->errorMessageMallocFailure);
for(size_t i=0;iFree(&p3d, size1*size2, size3, size4);
if(p4d!=NULL) delete[] p4d;
throw ex;
}
}
template void Initialize(T**** matrix, size_t size1, size_t size2, size_t size3, size_t size4) const{
for(size_t i=0;iInitialize(matrix[i], size2, size3, size4);
}
}
template void Free(T***** matrix, size_t size1, size_t size2, size_t size3, size_t size4) const{
if(*matrix==NULL) return;
T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL;
p4d = *matrix;
p3d = p4d[0];
delete [] p4d;
this->Free(&p3d, size1*size2, size3, size4);
double freedMalloc = this->GetMemoryAmount(size1);
MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc);
*matrix = NULL;
}
//5d
template void Malloc(T****** matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5) const{
if(*matrix!=NULL) return;
if(size1*size2*size3*size4*size5<=0) return;
double requiredMalloc = this->GetMemoryAmount(size1);
this->CheckLimitHeap(requiredMalloc);
T ****p4d=NULL, *****p5d=NULL;
try{
this->Malloc(&p4d, size1*size2, size3, size4, size5);
p5d = new T****[size1];
if(p5d==NULL) throw MolDSException(this->errorMessageMallocFailure);
for(size_t i=0;iFree(&p4d, size1*size2, size3, size4, size5);
if(p5d!=NULL) delete[] p5d;
throw ex;
}
}
template void Initialize(T***** matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5) const{
for(size_t i=0;iInitialize(matrix[i], size2, size3, size4, size5);
}
}
template void Free(T****** matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5) const{
if(*matrix==NULL) return;
T ****p4d=NULL, *****p5d=NULL;
p5d = *matrix;
p4d = p5d[0];
delete [] p5d;
this->Free(&p4d, size1*size2, size3, size4, size5);
double freedMalloc = this->GetMemoryAmount(size1);
MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc);
*matrix = NULL;
}
//6d
template void Malloc(T******* matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5, size_t size6) const{
if(*matrix!=NULL) return;
if(size1*size2*size3*size4*size5*size6<=0) return;
double requiredMalloc = this->GetMemoryAmount(size1);
this->CheckLimitHeap(requiredMalloc);
T *****p5d=NULL, ******p6d=NULL;
try{
this->Malloc(&p5d, size1*size2, size3, size4, size5, size6);
p6d = new T*****[size1];
if(p6d==NULL) throw MolDSException(this->errorMessageMallocFailure);
for(size_t i=0;iFree(&p5d, size1*size2, size3, size4, size5, size6);
if(p6d!=NULL) delete[] p6d;
throw ex;
}
}
template void Initialize(T****** matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5, size_t size6) const{
for(size_t i=0;iInitialize(matrix[i], size2, size3, size4, size5, size6);
}
}
template void Free(T******* matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5, size_t size6) const{
if(*matrix==NULL) return;
T *****p5d=NULL, ******p6d=NULL;
p6d = *matrix;
p5d = p6d[0];
delete [] p6d;
this->Free(&p5d, size1*size2, size3, size4, size5, size6);
double freedMalloc = this->GetMemoryAmount(size1);
MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc);
*matrix = NULL;
}
//7d
template