molds/0000755000175000017500000000000012255563413010262 5ustar mbambamolds/test/0000755000175000017500000000000012255563413011241 5ustar mbambamolds/test/c2h6_pm3pddg.in0000644000175000017500000000117412255563413013754 0ustar mbambaTHEORY 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/test/c2h6_mndo_force.dat0000644000175000017500000010505012255563413014671 0ustar mbamba >>>>> 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/test/ch4_pm3_davidsonCIS_singlet.dat0000644000175000017500000002242712255563413017152 0ustar mbamba >>>>> 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/test/FNC4_PNC2-2.in0000644000175000017500000010001112255563413013175 0ustar mbambaTHEORY //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 H -19.63497 1.08512 -3.99854 H -20.89233 1.71211 0.09776 H -18.16663 -0.37606 -2.63791 H -15.84028 -0.47971 -1.93693 H -13.78645 0.46920 -2.19257 H -14.74820 1.94014 1.77300 H -12.36383 2.00310 2.28670 H -10.10195 2.05395 2.40273 H -7.66871 2.00245 2.16709 H -8.17480 0.28348 -1.78598 H -5.79159 0.68673 2.08600 H -3.38786 0.96476 1.91783 H -24.76295 3.16520 0.59132 H -23.79022 3.86822 -0.74740 H -23.70588 -0.42825 -0.04960 H -23.05166 0.68054 1.21850 H -10.87968 2.40471 -2.65253 H -9.96559 1.09354 -3.48518 H -10.05412 -1.32195 -2.53566 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 C 13.73538 3.56985 -1.61426 N 18.37845 2.29068 -3.11471 N 20.76126 2.35183 -3.73505 S 19.27081 1.93243 -4.61119 H -2.19025 3.35356 -1.76405 H 0.17195 3.88895 -1.95687 H -1.26979 0.41715 1.29997 H 2.43567 4.03421 -1.98586 H 4.86941 3.96323 -1.69148 H 4.39544 1.20836 1.61322 H 6.59531 2.02501 -1.98176 H 9.03990 1.98875 -1.83115 H 10.86279 3.53315 -1.56463 H 10.72421 1.47274 2.24789 H 13.16647 1.52096 2.35821 H 15.41094 1.72053 2.13437 H 17.75948 1.94416 1.48625 H 16.54423 3.88593 -2.19759 H 19.49756 3.57268 1.15216 H 21.87606 3.61828 0.49468 H 22.53191 3.06646 -1.83977 H 0.52065 0.98149 3.26182 H 1.16273 2.61815 2.88160 H 1.82048 -0.63410 0.09455 H 2.69266 -0.68623 1.67052 H 13.73346 5.61223 -0.87477 H 14.41321 5.43097 -2.53044 H 14.47930 3.01916 -3.59724 H 12.68118 3.09693 -3.46961 C -19.92522 -1.98480 -0.20270 C -18.55962 -2.28612 -0.31684 C -17.70755 -1.96519 0.75308 C -18.17693 -1.40853 1.87175 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 C -15.93067 -1.69716 2.00703 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 C -9.42940 -2.60863 2.20935 C -10.18073 -1.56695 2.77460 C -11.55639 -1.47351 2.53295 H -20.60074 -2.20976 -1.01760 H -18.18604 -2.74156 -1.22379 H -21.46673 -1.16983 1.06911 H -19.90126 -0.64663 2.93707 H -15.89405 -3.00163 -1.09492 H -13.49343 -3.09923 -0.62367 H -14.24379 -1.44614 3.31861 H -11.90531 -4.23123 0.55918 H -9.52676 -4.37660 0.97705 H -17.76149 0.68324 3.76532 H -16.85400 0.91136 2.23174 H -17.32703 -3.08556 3.85922 H -16.37390 -1.87870 4.79966 H -12.09887 -0.63974 2.95694 H -9.69409 -0.80981 3.37628 N -7.99603 -2.66747 2.38829 C -7.14166 -2.80070 1.22105 C -7.53909 -2.26281 -0.01305 C -6.69396 -2.30595 -1.12129 C -5.43761 -2.92808 -1.04078 C -5.06872 -3.53587 0.17154 C -5.90598 -3.46877 1.28886 C -7.43963 -2.55699 3.72294 C -8.12817 -3.09165 4.82645 C -7.57087 -3.04890 6.10651 C -5.64882 -1.87138 5.22737 C -6.20559 -1.91707 3.94642 N -4.55802 -2.95774 -2.19417 C -3.11510 -2.89656 -2.04939 C -2.27180 -3.52666 -2.98727 C -0.88247 -3.48663 -2.84099 C -0.30994 -2.83085 -1.74550 C -1.13873 -2.19187 -0.81478 C -2.52481 -2.19947 -0.97864 C -5.13817 -3.02812 -3.51459 C -6.12051 -3.98798 -3.80715 C -6.69390 -4.04848 -5.07905 C -5.31159 -2.18969 -5.78909 C -4.74315 -2.12443 -4.51402 H -8.50424 -1.79251 -0.11521 H -7.01997 -1.84238 -2.04273 H -5.58782 -3.94589 2.20370 H -4.13021 -4.06163 0.25529 H -6.43679 -4.69336 -3.05053 H -7.45008 -4.79663 -5.28097 H -4.99301 -1.48727 -6.54945 H -3.99934 -1.36684 -4.30119 H -2.68667 -4.04820 -3.83836 H -0.25420 -3.97842 -3.57370 H -0.71061 -1.67011 0.02813 H -3.13471 -1.66185 -0.26482 H -9.09796 -3.54776 4.69558 H -8.11370 -3.48943 6.93354 H -4.68909 -1.39071 5.37255 H -5.66472 -1.46155 3.12906 H -6.34710 -2.91203 8.43171 H -4.72214 -2.93897 7.65459 H -6.08602 -3.40983 -8.19985 H -7.64229 -4.02650 -7.53301 C 1.76797 -3.35358 -0.45571 C 3.15232 -3.20836 -0.26275 C 3.87777 -2.50896 -1.16240 C 3.31913 -1.95780 -2.24733 C 1.94658 -2.07464 -2.50709 C 4.34798 -1.20581 -3.04696 H 1.17876 -3.88529 0.27987 H 3.60736 -3.64358 0.61597 H 1.50677 -1.59840 -3.37435 H 5.84278 -3.23423 0.69533 H 8.21734 -2.69222 0.33154 H 7.15918 -0.66183 -3.34027 H 9.75825 -0.54572 0.08977 H 12.13229 -0.23087 -0.38001 H 3.51651 -1.61745 -5.02698 H 4.76054 -2.80599 -4.49193 H 3.95309 0.65895 -1.98071 H 4.89359 0.86168 -3.50641 H 9.21021 -2.30414 -3.80341 H 11.58377 -2.05554 -4.26303 N 13.49178 -0.97886 -2.62423 C 14.00911 -1.05065 -3.97442 C 13.47257 -0.23773 -4.98668 C 13.99811 -0.27968 -6.28090 C 15.07733 -1.12336 -6.57972 C 15.62440 -1.92671 -5.56845 C 15.09122 -1.89208 -4.27795 N 18.09554 -1.39059 0.70839 H 13.74032 -2.29860 -0.09533 H 15.91606 -2.86731 0.90349 H 15.68988 0.68145 -2.62271 H 17.71154 0.23669 -1.47648 H 16.20729 -0.49729 2.44206 H 16.11110 -0.89422 4.85939 H 19.72166 -3.23528 4.61868 H 19.82233 -2.83098 2.20124 H 20.05309 0.23842 1.61383 H 22.24059 0.65205 0.54848 H 22.81353 -0.45135 -1.59473 H 21.20257 -2.00597 -2.65939 H 19.02418 -2.46150 -1.59016 H 12.65028 0.43225 -4.77021 H 13.56865 0.35111 -7.04946 H 16.45742 -2.58630 -5.77787 H 15.52300 -2.51817 -3.51191 H 15.97719 -0.13876 -8.25943 H 16.49719 -1.85040 -8.04954 H 18.66528 -2.97595 6.74579 H 17.92476 -1.34087 6.92382 C 1.15206 -2.77867 -1.58502 H 22.30671 5.68947 4.66407 H 19.83802 5.71237 4.51240 S 8.55619 9.40332 3.42095 H 23.68055 6.17377 2.64583 N 9.82549 8.90965 2.28094 N 7.54092 8.13221 2.70862 H 2.47089 6.59670 5.25533 N 22.61424 6.70373 0.23192 H 18.18692 8.06144 1.15122 H 16.38531 9.99053 1.27348 C 15.34691 8.13012 0.78433 H 2.96886 7.78352 3.99098 H 15.15394 9.48875 2.49205 H 0.39963 5.33747 4.25559 H -2.07823 3.31002 2.39090 H -4.53435 3.14518 2.58345 H 5.73461 6.82248 -1.13375 S -15.41465 8.66685 -0.94276 N -14.11022 7.47318 -0.76135 H 3.28261 6.65025 -1.02415 N -16.28809 7.45169 -1.90331 H 1.02332 6.26985 -0.58124 H -1.26371 5.92752 0.30969 N -2.37998 7.94074 2.56424 H -22.15918 7.86248 -2.12355 H -18.38112 6.15291 -1.56638 H -5.79104 5.54537 0.44907 H -21.00429 7.84536 -3.50886 C -8.49080 5.49367 -0.61145 H -7.13183 7.06252 -1.29540 C -21.10845 5.96469 -2.39008 H -8.58576 7.67420 -0.42015 H -23.99633 5.93477 -2.59903 H -19.25804 3.54919 -5.70769 H -21.53725 3.42225 -6.14336 H -24.01338 3.52337 -6.17271 H 18.02870 4.37995 3.42709 H 15.57749 4.40106 3.22310 H 13.33704 4.64625 2.83258 H 11.05670 5.21375 2.07506 N 20.15746 6.71803 0.04214 S 21.48414 6.97318 -1.11582 H 12.63571 8.65502 -0.01377 H 10.17184 6.00349 -1.31117 H 14.88720 8.73955 -1.26647 H 16.64817 8.63527 -0.89822 H 7.81522 5.27445 -0.92890 H 4.39795 4.30453 4.47492 H 5.94677 5.88413 3.08959 H 3.44286 3.53544 3.16119 H -7.14555 4.88303 4.50172 H -9.46114 4.76938 3.68364 H -11.48583 4.75382 2.68208 H -13.46989 4.84030 1.22812 N -4.83082 7.78005 2.66824 S -3.69682 9.12641 2.41888 H -10.91187 5.49858 -2.19522 H -13.25995 3.24428 -2.24777 H -8.45409 4.56139 -2.58741 H -6.88869 4.47199 -1.69377 H -15.47804 3.14322 -3.29055 H -20.53981 5.85825 -0.28278 H -21.28938 4.35389 -0.92817 H -25.24304 4.75618 -4.40393 H 17.22280 -5.56470 7.71860 H 15.55548 -5.02214 7.30222 H 18.09366 -7.50139 5.94975 C 16.69049 -5.88316 5.66599 C 17.63543 -6.82567 5.23803 C 16.10268 -5.02244 4.72765 H 15.37076 -4.28677 5.03712 C 17.99176 -6.90578 3.88905 H 18.71260 -7.65108 3.57798 C 16.46643 -5.09488 3.38110 C 17.41776 -6.03447 2.94676 H 16.01237 -4.41019 2.67925 H 20.01490 -5.16417 2.79495 H 15.35092 -7.25966 1.51179 C 20.22377 -5.75957 1.91752 N 17.79328 -6.10748 1.55173 H 22.35286 -5.50707 2.11108 C 21.55354 -5.95362 1.53389 C 19.17364 -6.32849 1.17218 C 15.55029 -6.63371 0.65126 C 16.77973 -5.96665 0.53096 C 21.85247 -6.72301 0.40767 C 19.49012 -7.11195 0.04519 C 14.58055 -6.51998 -0.34838 H 13.65209 -7.06530 -0.23858 C 20.82183 -7.30422 -0.33397 H 22.88287 -6.87237 0.11213 H 18.70653 -7.57956 -0.53714 C 17.01701 -5.17556 -0.60359 H 8.57421 -5.73088 0.98170 H 6.21089 -6.02833 1.59161 H 17.95185 -4.64019 -0.70950 H 21.05470 -7.90580 -1.20307 H 12.52764 -4.18757 -0.66102 H 10.15029 -4.28466 -0.09065 H 3.95238 -6.38271 1.75257 C 14.81723 -5.73368 -1.49097 C 16.04783 -5.06073 -1.60267 H 1.52975 -6.77462 1.59878 N 13.81982 -5.63490 -2.53833 H 16.26138 -4.44375 -2.46300 H 15.86912 -6.93352 -3.75784 H -0.48231 -5.69968 0.82503 H 11.95182 -7.21580 -3.66336 H 9.58406 -7.35572 -3.07802 H -2.89010 -5.97630 0.55766 H 7.51370 -6.21128 -3.19318 C 4.74634 -6.64919 -2.62843 H 5.09885 -8.81150 -2.63227 H 12.62498 -4.18517 -4.47746 H 16.52423 -6.77329 -6.11398 H 4.33201 -4.55428 -3.03769 H 1.91547 -7.06053 -2.70720 C -2.74472 -7.44716 -1.02263 H 5.31978 -5.37258 -4.30629 H 3.96925 -8.23612 -3.91539 H 0.18892 -8.66229 -2.24578 N -4.17095 -7.54143 -1.24436 H 13.26493 -4.04785 -6.84158 H 16.22277 -5.91173 -8.32195 H -2.22789 -8.91211 -2.52696 H -3.16789 -6.28783 -3.42719 H 15.56061 -4.23645 -8.34343 H -7.29210 -8.86252 -4.39016 H -5.54772 -8.01849 -7.30135 H -7.23219 -8.18062 -6.68032 H -4.08059 -6.30437 -5.70108 H -5.63923 -7.19304 9.23088 H -4.09767 -6.73341 8.41746 H -4.56989 -5.22406 6.16560 H -7.18927 -8.25858 7.75521 H -5.59589 -5.50324 3.95254 H -8.21023 -8.53829 5.53519 H -9.26034 -5.81893 4.99789 H -5.45101 -8.75068 3.02349 C -5.66761 -8.15808 2.14374 N -7.61950 -7.15956 3.29395 H -11.65526 -5.47822 4.79395 C -4.81885 -8.24729 1.03619 C -6.78425 -7.30404 2.12102 H -13.69691 -6.81295 4.98662 C -5.07208 -7.48679 -0.11680 C -7.03517 -6.55077 0.96373 C -14.13154 -6.56519 4.02661 C -6.19441 -6.64574 -0.14489 H -7.86517 -5.86559 0.92817 C -15.51630 -6.37906 3.90946 C -13.32791 -6.44149 2.87810 H -9.27576 -8.16282 1.37147 H -6.39981 -6.03540 -1.01374 C -16.07936 -6.06610 2.73860 H -11.68913 -7.81932 1.17162 C -13.95666 -6.12990 1.65495 H -6.37126 -8.86047 -2.11833 C -15.34553 -5.92109 1.61168 H -13.38099 -6.03415 0.74445 H -16.26654 -4.33988 5.59872 H -15.54842 -8.01396 6.21324 C -16.52019 -6.44575 5.03248 H -16.66246 -8.62921 4.93574 H -17.98981 -5.16445 0.92080 H -19.97985 -4.07844 1.85343 H -16.97742 -5.37689 6.89599 H -19.04053 -5.14911 5.81091 H -20.57755 -4.14321 4.25834 H -3.96135 -8.90695 1.07686 C -6.29823 -7.58375 -6.60824 C -16.51376 -7.83052 5.69486 C -23.82515 0.56785 0.42961 C -21.16735 7.49704 -2.46564 C 3.19679 6.79099 4.43720 C 13.62110 5.08056 -1.83521 C 15.32931 -5.29261 -8.09349 C 15.63466 -1.15493 -7.97150 C 4.89826 -7.99254 -3.35697 C 4.06297 0.30243 -3.02595 C 3.41199 4.30070 3.96377 C 3.11068 5.68552 3.37434 C -7.99319 4.41990 -1.58673 C -8.22137 6.90985 -1.14068 C 4.47089 -5.49783 -3.60100 C 17.84398 -2.31453 6.39663 C 16.32086 -5.80569 7.11747 C -5.18599 -6.52038 8.47199 C -6.88585 -3.21676 -7.45432 C -6.28801 -3.15353 -6.08038 C 4.47774 -1.73538 -4.48309 C 15.38092 9.53431 1.40459 C -23.80683 3.07826 0.03257 C -21.32651 5.46097 -0.95849 C -5.70064 -2.41463 7.67764 C -6.32142 -2.44795 6.31276 C -16.23578 -5.34236 6.07070 C -17.24348 -2.01116 4.12138 C -16.89873 0.31912 3.16790 C -10.89571 1.32632 -2.92413 C -10.98717 -1.04803 -1.99843 C 1.74878 -0.38086 1.17083 C 15.66043 8.15926 -0.71971 C 13.61163 2.80437 -2.93775 C 1.36758 1.52961 2.79657 H -16.94171 3.86278 -4.96040 C 21.82615 5.90885 3.71952 C 22.59960 6.18467 2.58588 C 21.95456 6.46060 1.37738 C 20.42683 5.91751 3.62711 C 19.80090 6.20961 2.39767 C 20.62483 6.47463 1.28109 C 18.32053 6.21490 2.29677 C 17.64825 7.23927 1.60421 C 16.25361 7.18042 1.51236 C 15.55103 6.19229 2.07703 C 16.14918 5.20051 2.77129 C 17.55019 5.19167 2.89362 C 14.25108 6.34665 1.82449 C 14.04743 7.43368 1.07396 C 12.77132 7.78367 0.61454 C 11.67901 6.97138 0.96006 C 11.88756 5.84661 1.78856 C 13.18285 5.52369 2.21968 C 9.70876 6.10458 -0.30751 C 10.31635 7.31226 0.42785 C 9.42970 7.88049 1.50879 C 8.18421 7.46877 1.72860 C 7.56135 6.33009 0.95743 C 8.19146 6.19482 -0.43410 C 6.04663 6.34395 0.97181 C 5.26893 6.58302 -0.18727 C 3.86859 6.48839 -0.12940 C 3.26477 6.16235 1.09417 C 3.99200 5.98526 2.19768 C 5.38659 6.05979 2.18059 C 1.79343 5.71569 2.65217 C 1.97088 5.99025 1.35772 C 0.88318 6.06563 0.47169 C -0.41279 5.86714 0.97664 C -0.60043 5.62157 2.35372 C 0.51839 5.53199 3.19693 C -4.05464 4.10861 2.68404 C -2.66209 4.20367 2.58767 C -1.96836 5.49090 2.95873 C -2.85632 6.69662 2.75675 C -4.18175 6.60987 2.81238 C -4.88606 5.30201 3.08316 C 11.20680 -1.69416 -3.31738 C 12.06692 -1.10759 -2.36641 C 11.51344 -0.68829 -1.13866 C 10.15330 -0.86434 -0.86706 C 9.30664 -1.43210 -1.82843 C 9.84311 -1.84009 -3.05665 C 7.06812 2.23544 -1.03082 C 6.29297 2.51323 0.10819 C 6.95730 2.76332 1.32239 C 8.28976 2.77663 1.40140 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/test/c2h6_mndo.in0000644000175000017500000000117012255563413013347 0ustar mbambaTHEORY 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/test/c2h6_am1_force.in0000644000175000017500000000126412255563413014252 0ustar mbambaTHEORY 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/test/h2s_zindos_directCIS_singlet.in0000644000175000017500000000061212255563413017270 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_force.in0000644000175000017500000000127112255563413015130 0ustar mbambaTHEORY 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/test/c2h6_am1_davidsonCIS_singlet.in0000644000175000017500000000136412255563413017050 0ustar mbambaTHEORY 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/test/ch4_am1_directCIS_singlet.dat0000644000175000017500000003346612255563413016601 0ustar mbamba >>>>> 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/test/c2h6_pm3_directCIS_singlet_force.in0000644000175000017500000000137612255563413017715 0ustar mbambaTHEORY 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/test/c2h6_am1_directCIS_singlet.dat0000644000175000017500000007477612255563413016676 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_opt_conjugate.dat0000644000175000017500000012001312255563413017031 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_opt_bfgs.dat0000644000175000017500000030055412255563413016005 0ustar mbamba >>>>> 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/test/c2h6_mndo_directCIS_singlet_force.in0000644000175000017500000000137712255563413020154 0ustar mbambaTHEORY 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/test/c2h6_mndo_directCIS_singlet.in0000644000175000017500000000130212255563413016762 0ustar mbambaTHEORY 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/test/h2o_zindos_directCIS_singlet.in0000644000175000017500000000060612255563413017267 0ustar mbambaTHEORY 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/test/ch4_am1.in0000644000175000017500000000100612255563413013002 0ustar mbambaTHEORY 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/test/ch4_mndo_directCIS_singlet.dat0000644000175000017500000003362712255563413017057 0ustar mbamba >>>>> 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/test/c4h4s_zindos_directCIS_singlet.dat0000644000175000017500000023132512255563413017672 0ustar mbamba >>>>> 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/test/h2s_cndo2.dat0000644000175000017500000001056212255563413013520 0ustar mbamba >>>>> 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/test/c2h6_pm3_directCIS_singlet_force.dat0000644000175000017500000055426712255563413020073 0ustar mbamba >>>>> 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/test/c2h6_zindos_directCIS_singlet_force.dat0000644000175000017500000055412712255563413020675 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_opt_gediis.in0000644000175000017500000000111012255563413016150 0ustar mbamba// 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/test/c2h6_pm3_directCIS_singlet_MC.in0000644000175000017500000000143312255563413017110 0ustar mbambaTHEORY 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/test/c2h6_am1_davidsonCIS_singlet_force.in0000644000175000017500000000146112255563413020224 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_opt_steepest.dat0000644000175000017500000027125512255563413016725 0ustar mbamba >>>>> 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/test/ch4_am1_davidsonCIS_singlet.dat0000644000175000017500000002235312255563413017127 0ustar mbamba >>>>> 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/test/c2h6_cndo2.in0000644000175000017500000000117212255563413013421 0ustar mbambaTHEORY 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/test/c2h6_pm3_vdw_MC.in0000644000175000017500000000136712255563413014360 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_opt_conjugate.in0000644000175000017500000000113612255563413016673 0ustar mbamba// 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/test/ch4_cndo2.dat0000644000175000017500000001117712255563413013505 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_directCIS_singlet.in0000644000175000017500000000130612255563413017367 0ustar mbambaTHEORY 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/test/c2h6_am1_davidsonCIS_singlet.dat0000644000175000017500000002757012255563413017221 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat0000644000175000017500000047503512255563413021126 0ustar mbamba >>>>> 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/test/c2h6_pm3.in0000644000175000017500000000116712255563413013117 0ustar mbambaTHEORY 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/test/ch4_pm3_davidsonCIS_singlet.in0000644000175000017500000000104012255563413016774 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_opt_gediis.dat0000644000175000017500000027270212255563413016333 0ustar mbamba >>>>> 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/test/h2s_cndo2.in0000644000175000017500000000050012255563413013345 0ustar mbambaTHEORY 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/test/ch4_pm3.in0000644000175000017500000000100612255563413013023 0ustar mbambaTHEORY 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/test/c2h6_mndo_davidsonCIS_singlet_force.dat0000644000175000017500000021555212255563413020655 0ustar mbamba >>>>> 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/test/c2h6-nh3-cluster_pm3d_freq.dat0000644000175000017500000013234712255563413016614 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_rpmd.in0000644000175000017500000000141612255563413014775 0ustar mbambaTHEORY 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/test/h2s_zindos_davidsonCIS_singlet.in0000644000175000017500000000067512255563413017636 0ustar mbambaTHEORY 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/test/c2h6_pm3_davidsonCIS_singlet_force.dat0000644000175000017500000021301312255563413020405 0ustar mbamba >>>>> 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/test/FNC3_PNC2-2.in0000644000175000017500000007057712255563413013223 0ustar mbambaTHEORY //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/test/c2h6_pm3_force.dat0000644000175000017500000010404312255563413014434 0ustar mbamba >>>>> 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/test/c2h6_mndo.dat0000644000175000017500000001320612255563413013514 0ustar mbamba >>>>> 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/test/c2h6-h2o-cluster_pm3pddg_freq.in0000644000175000017500000000140512255563413017133 0ustar mbambaTHEORY 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/test/c2h6_am1_directCIS_singlet.in0000644000175000017500000000130112255563413016502 0ustar mbambaTHEORY 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/test/FNC2_TNC2.in0000644000175000017500000002003712255563413013051 0ustar mbamba 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/test/c2h6_mndo_directCIS_singlet_force_heap_limit.in0000644000175000017500000000144512255563413022343 0ustar mbambaTHEORY 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/test/ch4_indo.in0000644000175000017500000000101012255563413013250 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_opt_steepest.in0000644000175000017500000000113412255563413016546 0ustar mbamba// 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/test/c2h6_pm3_force.in0000644000175000017500000000126412255563413014273 0ustar mbambaTHEORY 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/test/ch4_mndo.dat0000644000175000017500000001151712255563413013433 0ustar mbamba >>>>> 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/test/c2h6_pm3_vdw_force.dat0000644000175000017500000010626512255563413015324 0ustar mbamba >>>>> 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/test/c2h6_mndo_directCIS_singlet.dat0000644000175000017500000007520112255563413017135 0ustar mbamba >>>>> 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/test/c2h6_am1_directCIS_singlet_force.in0000644000175000017500000000137612255563413017674 0ustar mbambaTHEORY 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/test/ch4_pm3_directCIS_singlet.dat0000644000175000017500000003355012255563413016614 0ustar mbamba >>>>> 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/test/c2h6_am1d.dat0000644000175000017500000001330512255563413013401 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in0000644000175000017500000000161312255563413020747 0ustar mbambaTHEORY 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/test/ch4_zindos_directCIS_singlet.dat0000644000175000017500000003337712255563413017432 0ustar mbamba >>>>> 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/test/ch4_mndo_directCIS_singlet.in0000644000175000017500000000075612255563413016712 0ustar mbambaTHEORY 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/test/c2h6_pm3_vdw.in0000644000175000017500000000123512255563413013773 0ustar mbambaTHEORY 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/test/ch4_pm3.dat0000644000175000017500000001144012255563413013170 0ustar mbamba >>>>> 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/test/c2h6_zindos_force.in0000644000175000017500000000127012255563413015077 0ustar mbambaTHEORY 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/test/h2s_zindos_davidsonCIS_singlet.dat0000644000175000017500000002056312255563413017776 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_davidsonCIS_singlet_force.dat0000644000175000017500000021065112255563413021251 0ustar mbamba >>>>> 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/test/c2h6_mndo_davidsonCIS_singlet.in0000644000175000017500000000136512255563413017330 0ustar mbambaTHEORY 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/test/c2h6_pm3_MC.in0000644000175000017500000000132112255563413013466 0ustar mbambaTHEORY 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/test/c2h6_indo.dat0000644000175000017500000001266312255563413013516 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_directCIS_singlet_force.dat0000644000175000017500000055540212255563413020722 0ustar mbamba >>>>> 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/test/FNC1_translate.dat0000644000175000017500000002727712255563413014516 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_force.dat0000644000175000017500000010417312255563413015277 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_directCIS_singlet.dat0000644000175000017500000007520512255563413017542 0ustar mbamba >>>>> 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/test/ch4_mndo_davidsonCIS_singlet.dat0000644000175000017500000002251512255563413017406 0ustar mbamba >>>>> 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/test/c2h6_pm3_directCIS_singlet.in0000644000175000017500000000142212255563413016527 0ustar mbambaTHEORY 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/test/ch4_pm3_directCIS_singlet.in0000644000175000017500000000075512255563413016453 0ustar mbambaTHEORY 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/test/FNC1_principal.in0000644000175000017500000000452312255563413014325 0ustar mbambaINERTIA 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/test/c2h6_mndo_directCIS_singlet_force.dat0000644000175000017500000055622212255563413020322 0ustar mbamba >>>>> 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/test/ch4_indo.dat0000644000175000017500000001116712255563413013430 0ustar mbamba >>>>> 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/test/c2h6_am1.dat0000644000175000017500000001305312255563413013235 0ustar mbamba >>>>> 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/test/c2h6_zindos_davidsonCIS_singlet.in0000644000175000017500000000146512255563413017702 0ustar mbambaTHEORY 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/test/ch4_am1.dat0000644000175000017500000001136412255563413013154 0ustar mbamba >>>>> 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/test/Test_Of_MolDS.rb0000755000175000017500000011111212255563413014167 0ustar mbamba#!/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}}'" @@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/test/ch4_zindos_davidsonCIS_singlet.in0000644000175000017500000000104412255563413017607 0ustar mbambaTHEORY 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/test/ch4_am1_davidsonCIS_singlet.in0000644000175000017500000000104012255563413016753 0ustar mbambaTHEORY 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/test/c2h6_indo.in0000644000175000017500000000117012255563413013343 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg.dat0000644000175000017500000001315612255563413014121 0ustar mbamba >>>>> 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/test/c2h6_pm3.dat0000644000175000017500000001313012255563413013252 0ustar mbamba >>>>> 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/test/ch4_cndo2.in0000644000175000017500000000101112255563413013325 0ustar mbambaTHEORY 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/test/c2h6_zindos_directCIS_singlet.in0000644000175000017500000000140212255563413017334 0ustar mbambaTHEORY 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/test/c2h6-h2o-cluster_pm3pddg_freq.dat0000644000175000017500000011577412255563413017314 0ustar mbamba >>>>> 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/test/c2h6_pm3_MC.dat0000644000175000017500000006736012255563413013647 0ustar mbamba >>>>> 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/test/h2o_zindos_directCIS_singlet.dat0000644000175000017500000002263712255563413017441 0ustar mbamba >>>>> 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/test/c2h6_am1_force.dat0000644000175000017500000010376712255563413014427 0ustar mbamba >>>>> 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/test/ch4_mndo_davidsonCIS_singlet.in0000644000175000017500000000104112255563413017233 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_opt_bfgs.in0000644000175000017500000000110712255563413015633 0ustar mbamba// 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/test/c2h6_pm3d.dat0000644000175000017500000001345312255563413013426 0ustar mbamba >>>>> 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/test/c2h6_pm3d.in0000644000175000017500000000117112255563413013256 0ustar mbambaTHEORY 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/test/c2h6_pm3_directCIS_singlet_MC.dat0000644000175000017500000053710212255563413017261 0ustar mbamba >>>>> 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/test/c2h6_zindos_force.dat0000644000175000017500000010470612255563413015251 0ustar mbamba >>>>> 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/test/c2h6_mndo_davidsonCIS_singlet.dat0000644000175000017500000002772112255563413017476 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_davidsonCIS_singlet.in0000644000175000017500000000137112255563413017726 0ustar mbambaTHEORY 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/test/c2h6_pm3_davidsonCIS_singlet.in0000644000175000017500000000136412255563413017071 0ustar mbambaTHEORY 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/test/c2h6_zindos_directCIS_singlet_force.in0000644000175000017500000000140212255563413020512 0ustar mbambaTHEORY 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/test/c2h6_mndo_davidsonCIS_singlet_force.in0000644000175000017500000000146212255563413020504 0ustar mbambaTHEORY 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/test/c2h6-nh3-cluster_pm3d_freq.in0000644000175000017500000000147012255563413016442 0ustar mbambaTHEORY 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/test/FNC1_principal.dat0000644000175000017500000001744212255563413014473 0ustar mbamba >>>>> 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/test/FNC1_rot120.dat0000644000175000017500000002723012255563413013535 0ustar mbamba >>>>> 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/test/c2h6_pm3_vdw.dat0000644000175000017500000001351412255563413014140 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_directCIS_singlet_force.in0000644000175000017500000000140312255563413020543 0ustar mbambaTHEORY 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/test/c2h6_pm3_vdw_force.in0000644000175000017500000000133212255563413015147 0ustar mbambaTHEORY 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/test/h2s_zindos_directCIS_singlet.dat0000644000175000017500000002272112255563413017437 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_rpmd.dat0000644000175000017500000016520512255563413015146 0ustar mbamba >>>>> 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/test/c2h6_pm3pddg_davidsonCIS_singlet_force.in0000644000175000017500000000146612255563413021111 0ustar mbambaTHEORY 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/test/ch4_am1_directCIS_singlet.in0000644000175000017500000000075512255563413016432 0ustar mbambaTHEORY 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/test/c2h6_mndo_force.in0000644000175000017500000000126512255563413014532 0ustar mbambaTHEORY 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/test/c2h6_am1_directCIS_singlet_force.dat0000644000175000017500000055457212255563413020051 0ustar mbamba >>>>> 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/test/c2h6_pm3_vdw_MC.dat0000644000175000017500000007160212255563413014521 0ustar mbamba >>>>> 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/test/FNC1_rot120.in0000644000175000017500000000460012255563413013367 0ustar mbambaROTATE 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/test/c2h6_am1.in0000644000175000017500000000116712255563413013076 0ustar mbambaTHEORY 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/test/ch4_mndo.in0000644000175000017500000000100712255563413013262 0ustar mbambaTHEORY 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/test/c2h6_am1_davidsonCIS_singlet_force.dat0000644000175000017500000021322712255563413020373 0ustar mbamba >>>>> 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/test/c2h6_am1d.in0000644000175000017500000000117112255563413013235 0ustar mbambaTHEORY 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/test/c4h4s_zindos_directCIS_singlet.in0000644000175000017500000000127612255563413017530 0ustar mbambaTHEORY 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/test/c2h6_pm3_directCIS_singlet.dat0000644000175000017500000010073212255563413016675 0ustar mbamba >>>>> 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/test/c2h6_zindos_davidsonCIS_singlet.dat0000644000175000017500000003374212255563413020047 0ustar mbamba >>>>> 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/test/c2h6_pm3_davidsonCIS_singlet.dat0000644000175000017500000002764512255563413017245 0ustar mbamba >>>>> 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/test/ch4_zindos_directCIS_singlet.in0000644000175000017500000000076112255563413017257 0ustar mbambaTHEORY 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/test/c2h6_pm3pddg_davidsonCIS_singlet.dat0000644000175000017500000002735612255563413020103 0ustar mbamba >>>>> 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/test/c2h6_mndo_directCIS_singlet_force_heap_limit.dat0000644000175000017500000001110212255563413022474 0ustar mbamba >>>>> 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/test/c2h6_zindos_directCIS_singlet.dat0000644000175000017500000061771612255563413017523 0ustar mbamba >>>>> 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/test/FNC1_translate.in0000644000175000017500000000452712255563413014345 0ustar mbambaTRANSLATE 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/test/ch4_zindos_davidsonCIS_singlet.dat0000644000175000017500000002225312255563413017756 0ustar mbamba >>>>> 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/test/c2h6_cndo2.dat0000644000175000017500000001267112255563413013571 0ustar mbamba >>>>> 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/test/c2h6_pm3_davidsonCIS_singlet_force.in0000644000175000017500000000146112255563413020245 0ustar mbambaTHEORY 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/doc/0000755000175000017500000000000012255563413011027 5ustar mbambamolds/doc/README.txt0000644000175000017500000007725312255563413012543 0ustar mbamba//************************************************************************// // 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. 0.3.0 developed by Mikiya Fujii, Ph.D., Katsuhiko Nishimra, and Michihiro Okuyama, Ph.D.. For 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/doc/refferences.txt0000644000175000017500000001173312255563413014064 0ustar mbamba//************************************************************************// // 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) [PS_1965] J. A. Pople and G. A. Segal, J. Chem. Phys., 43, S136 (1965) [PS_1966] J. A. Pople and G. A. Segal, J. Chem. Phys., 44, 3289 (1966) [PB_1970] J. A. Pople and D. L. Beveridge, "Approximate Molecular Orbital Theory", ISBN-13:978-0070505124 (1970) [S_1970] R. F. Stewart, J. Chme. Phys., 52, 431 (1970) [GD_1972] G. P.-Guillouzo and D. G. ET J. Deschamps, J. Mol. Strct., 14, 81 (1972) [RZ_1973] J. Ridley and M. C. Zerner, Theort. Chim. Acta (Berl.) 32, 111 (1973) [BDL_1975] R. C. Bingham, M. J. S. Dewar, and W. Thiel, J. Am. Chem. Soc. 97, 1285 (1975) [RZ_1976] J. E. Ridley and M. C. Zerner, Theort. Chim. Acta (Berl.) 42, 223 (1976) [DY_1977] M. J. S. Dewar and Y. Yamaguchi, Computer & Chemistry 2, 25 (1977) [DT_1977] M. J. S. Dewar and W. Thiel, Theort. Chim. Acta (Berl.) 46, 89 (1977) [DT_1977-2] M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977) [DT_1977-3] M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4907 (1977) [DMR_1978] M. J. S. Dewar, M. L. McKee, and H. S. Rzepa, J. Am. Chem. Soc. 100, 3607 (1978) [BZ_1979] A. D. Bacon and M. C. Zerner, Theort. Chim. Acta (Berl.) 53, 21 (1979) [P_1980] P. Pulay, Chem. Phys. Lett. 73, 393 (1980) [HKLWNZ_1982] Z. S. Herman, R. F. Kirachner, G. H. Loew, U. T. M.-WesterHoff, A. Nazzal, and M. C. Zerner, Inorg. Chem., 21, 46 (1982) [SJTO_1983] J. Slmons, P. Jerrgensen, H. Taylor, and J. Orments, J. Phys. Chem. 87, 2745-2753 (1983) [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) [AEZ_1986] W. P. Anderson, W. D. Edwards, and M. C. Zerner, Inorg. Chem. 25, 2728 (1986) [S_1989] J. J. P. Stewart, J. Comp. Chem. 10, 209 (1989) [S_1989-2] J. J. P. Stewart, J. Comp. Chem. 10, 221 (1989) [DL_1990] M. J. S. Dewar and D. A. Liotard, J. Mol. Struc.(Theochem) 206, 123(1990) [DY_1990] M. J. S. Dewar and Y.-C. Yuan, Inorg. Chem. 29, 3881 (1990) [S_1991] J. J. P. Stewart, J. Comp. Chem. 12, 320 (1991) [MOPAC_1990] J. J. P. Stewart, J. Computer-Aided Molecular Design 4, 1 (1990) [PT_1996] S. Patchkovskii and W. Thiel, Theor. Chim. Acta 93, 87 (1996) [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) [BB_1998] E. Besalu, J. M. Bofill, Theor. Chem. Acc. 100, 265 (1998) [I_1998] IWANAMI-SHOTEN "IWANAMI RIKAGAKUJITEN", ISBN4-00-080090-6 (1988) [LRCL_2000] F. J. Luque, N. Reuter, A. Cartier, and M. F. R.-Lopez, J. Phys. Chem. A 104, 10923 (2000) [RCJ_2002] M. P. Repasky, J. Chandrasekhar, and W. L. Jorgensen, J. Comp. Chem. 23, 1601 (2002) [BGRJ_2003] I. T.-Brohman, C. R. W. Guimar\~{a}es, M. P. Repasky, and W. L. Jorgensen, J. Comp. Chem. 25, 138 (2003) [S_2004] J. J. P. Stewart, J. Mol. Model. 10, 155 (2004) [G_2004] S. Grimme, J. Comp. Chem. 1463 (2004) [BGJ_2003] I. T.-Brohman, C. R. W. Guimar\~{a}es, and, W. L. Jorgensen, J. Comp. Theor. Chem. 1, 817 (2004) [G_2006] S. Grimme, J. Comp. Chem. 271787 (2006) [LF_2006] X. Li, M. J. Frisch, J. Chem. Theory Comput. 2, 835 (2006) [S_2007] J. J. P. Stewart, J. Mol. Model. 13, 1173 (2007) [MH_2007] J. P. McNamara and I. H. Hillier, Phys. Chem. Chem. Phys. 9, 2362 (2007) [MMHBV_2007] C. A. Morgado, J. P. McNamara, I. H. Hillier, N. A. Burton, and M. A. Vincent, J. Chem. Theory Comput. 3, 1656 (2007) [F_2011] M. Fujii, J. Chem. Phys. 135, 114102-1 (2011) molds/doc/Doxyfile0000644000175000017500000017765112255563413012556 0ustar mbamba# 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: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # This tag specifies the encoding used for all characters in the config file # that follow. The default is UTF-8 which is also the encoding used for all # text before the first occurrence of this tag. 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. DOXYFILE_ENCODING = UTF-8 # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. 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 # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = ./ # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # 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: # Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional, # Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German, # Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English # messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian, # Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrilic, Slovak, # Slovene, Spanish, Swedish, Ukrainian, and Vietnamese. OUTPUT_LANGUAGE = English # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = YES # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = YES # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = YES # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like regular Qt-style comments # (thus requiring an explicit @brief command for a brief description.) JAVADOC_AUTOBRIEF = NO # If the QT_AUTOBRIEF tag is set to YES then Doxygen will # interpret the first line (until the first dot) of a Qt-style # comment as the brief description. If set to NO, the comments # will behave just like regular Qt-style comments (thus requiring # an explicit \brief command for a brief description.) QT_AUTOBRIEF = NO # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 3 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java # sources only. Doxygen will then generate output that is more tailored for # Java. For instance, namespaces will be presented as packages, qualified # scopes will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran # sources only. Doxygen will then generate output that is more tailored for # Fortran. OPTIMIZE_FOR_FORTRAN = NO # Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL # sources. Doxygen will then generate output that is tailored for # VHDL. OPTIMIZE_OUTPUT_VHDL = NO # Doxygen selects the parser to use depending on the extension of the files it parses. # With this tag you can assign which parser to use for a given extension. # Doxygen has a built-in mapping, but you can override or extend it using this tag. # The format is ext=language, where ext is a file extension, and language is one of # the parsers supported by doxygen: IDL, Java, Javascript, C#, C, C++, D, PHP, # Objective-C, Python, Fortran, VHDL, C, C++. For instance to make doxygen treat # .inc files as Fortran files (default is PHP), and .f files as C (default is Fortran), # use: inc=Fortran f=C. Note that for custom extensions you also need to set FILE_PATTERNS otherwise the files are not read by doxygen. EXTENSION_MAPPING = # If you use STL classes (i.e. std::string, std::vector, etc.) but do not want # to include (a tag file for) the STL sources as input, then you should # set this tag to YES in order to let doxygen match functions declarations and # definitions whose arguments contain STL classes (e.g. func(std::string); v.s. # func(std::string) {}). This also make the inheritance and collaboration # diagrams that involve STL classes more complete and accurate. BUILTIN_STL_SUPPORT = YES # If you use Microsoft's C++/CLI language, you should set this option to YES to # enable parsing support. CPP_CLI_SUPPORT = NO # Set the SIP_SUPPORT tag to YES if your project consists of sip sources only. # Doxygen will parse them like normal C++ but will assume all classes use public # instead of private inheritance when no explicit protection keyword is present. SIP_SUPPORT = NO # For Microsoft's IDL there are propget and propput attributes to indicate getter # and setter methods for a property. Setting this option to YES (the default) # will make doxygen to replace the get and set methods by a property in the # documentation. This will only work if the methods are indeed getting or # setting a simple type. If this is not the case, or you want to show the # methods anyway, you should set this option to NO. IDL_PROPERTY_SUPPORT = NO # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES # When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum # is documented as struct, union, or enum with the name of the typedef. So # typedef struct TypeS {} TypeT, will appear in the documentation as a struct # with name TypeT. When disabled the typedef will appear as a member of a file, # namespace, or class. And the struct will be named TypeS. This can typically # be useful for C code in case the coding convention dictates that all compound # types are typedef'ed and only the typedef is referenced, never the tag name. TYPEDEF_HIDES_STRUCT = NO # The SYMBOL_CACHE_SIZE determines the size of the internal cache use to # determine which symbols to keep in memory and which to flush to disk. # When the cache is full, less often used symbols will be written to disk. # For small to medium size projects (<1000 input files) the default value is # probably good enough. For larger projects a too small cache size can cause # doxygen to be busy swapping symbols to and from disk most of the time # causing a significant performance penality. # If the system has enough physical memory increasing the cache will improve the # performance by keeping more symbols in memory. Note that the value works on # a logarithmic scale so increasing the size by one will rougly double the # memory usage. The cache size is given by this formula: # 2^(16+SYMBOL_CACHE_SIZE). The valid range is 0..9, the default is 0, # corresponding to a cache size of 2^16 = 65536 symbols SYMBOL_CACHE_SIZE = 0 #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = YES # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = YES # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = YES # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If this flag is set to YES, the members of anonymous namespaces will be # extracted and appear in the documentation as a namespace called # 'anonymous_namespace{file}', where file will be replaced with the base # name of the file that contains the anonymous namespace. By default # anonymous namespace are hidden. EXTRACT_ANON_NSPACES = YES # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen # will list include files with double quotes in the documentation # 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 #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # 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. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # 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 #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # 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 # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_DEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # 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 = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # 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 # If the CALLER_GRAPH and HAVE_DOT tags are set to YES then # doxygen will generate a caller 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 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/doc/release_notes.txt0000644000175000017500000000723112255563413014423 0ustar mbamba//************************************************************************// // 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/src/0000755000175000017500000000000012255563414011052 5ustar mbambamolds/src/tools/0000755000175000017500000000000012255563414012212 5ustar mbambamolds/src/tools/deriveParametersNDDO/0000755000175000017500000000000012255563414016161 5ustar mbambamolds/src/tools/deriveParametersNDDO/README.txt0000644000175000017500000000266312255563414017666 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// compile for 32bit OS: icpc deriveParametersNDDO.cpp -lm molds/src/tools/deriveParametersNDDO/data/0000755000175000017500000000000012255563414017072 5ustar mbambamolds/src/tools/deriveParametersNDDO/data/MNDO_Satom.dat0000644000175000017500000000237112255563414021467 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 2.3129620000 orbital exponent P in [a.u.] = 2.0091460000 Gss in [a.u.] = 0.4733275064 Gpp in [a.u.] = 0.3638153970 Gsp in [a.u.] = 0.4137940778 Gpp2 in [a.u.] = 0.3244939349 Hsp in [a.u.] = 0.0830528078 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.9189935137 D2 in [a.u.] = 0.8328513971 AM in [a.u.] = 0.4733275064 iter=0 AD in [a.u.] = 0.5353338070 iter=1 AD in [a.u.] = 0.5559899365 iter=2 AD in [a.u.] = 0.5544132213 iter=3 AD in [a.u.] = 0.5544352576 iter=4 AD in [a.u.] = 0.5544352823 iter=5 AD in [a.u.] = 0.5544352823 iter=6 AD in [a.u.] = 0.5544352823 iter=7 AD in [a.u.] = 0.5544352823 iter=8 AD in [a.u.] = 0.5544352823 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.4919861541 iter=1 AQ in [a.u.] = 0.5830399889 iter=2 AQ in [a.u.] = 0.5560832664 iter=3 AQ in [a.u.] = 0.5584349879 iter=4 AQ in [a.u.] = 0.5585140487 iter=5 AQ in [a.u.] = 0.5585137839 iter=6 AQ in [a.u.] = 0.5585137839 iter=7 AQ in [a.u.] = 0.5585137839 iter=8 AQ in [a.u.] = 0.5585137839 iter=9 AQ in [a.u.] = 0.5585137839 iter=10 AQ in [a.u.] = 0.5585137839 iter=11 AQ in [a.u.] = 0.5585137839 iter=12 AQ in [a.u.] = 0.5585137839 iter=13 AQ in [a.u.] = 0.5585137839 iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/PM3_Oatom.dat0000644000175000017500000000233612255563414021326 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 3.7965440000 orbital exponent P in [a.u.] = 2.3894020000 Gss in [a.u.] = 0.5790088969 Gpp in [a.u.] = 0.5017718436 Gsp in [a.u.] = 0.3903173275 Gpp2 in [a.u.] = 0.4559119573 Hsp in [a.u.] = 0.0218246242 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.4086173087 D2 in [a.u.] = 0.5125738036 AM in [a.u.] = 0.5790088969 iter=0 AD in [a.u.] = 0.5204867289 iter=1 AD in [a.u.] = 0.5302895075 iter=2 AD in [a.u.] = 0.5299468165 iter=3 AD in [a.u.] = 0.5299517347 iter=4 AD in [a.u.] = 0.5299517372 iter=5 AD in [a.u.] = 0.5299517372 iter=6 AD in [a.u.] = 0.5299517372 iter=7 AD in [a.u.] = 0.5299517372 iter=8 AD in [a.u.] = 0.5299517372 iter=9 AD in [a.u.] = 0.5299517372 iter=0 AQ in [a.u.] = 0.7434098770 iter=1 AQ in [a.u.] = 0.8639338888 iter=2 AQ in [a.u.] = 0.8141458015 iter=3 AQ in [a.u.] = 0.8177705482 iter=4 AQ in [a.u.] = 0.8179490248 iter=5 AQ in [a.u.] = 0.8179482973 iter=6 AQ in [a.u.] = 0.8179482975 iter=7 AQ in [a.u.] = 0.8179482975 iter=8 AQ in [a.u.] = 0.8179482975 iter=9 AQ in [a.u.] = 0.8179482975 iter=10 AQ in [a.u.] = nan iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/MNDO_Hatom.dat0000644000175000017500000000205212255563414021450 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 1.3319670000 orbital exponent P in [a.u.] = 0.0000000000 Gss in [a.u.] = 0.4721515374 Gpp in [a.u.] = 0.0000000000 Gsp in [a.u.] = 0.0000000000 Gpp2 in [a.u.] = 0.0000000000 Hsp in [a.u.] = 0.0000000000 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.0000000000 D2 in [a.u.] = inf AM in [a.u.] = 0.4721515374 iter=0 AD in [a.u.] = nan iter=1 AD in [a.u.] = nan iter=2 AD in [a.u.] = nan iter=3 AD in [a.u.] = nan iter=4 AD in [a.u.] = nan iter=5 AD in [a.u.] = nan iter=6 AD in [a.u.] = nan iter=7 AD in [a.u.] = nan iter=8 AD in [a.u.] = nan iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.0000000000 iter=1 AQ in [a.u.] = nan iter=2 AQ in [a.u.] = nan iter=3 AQ in [a.u.] = nan iter=4 AQ in [a.u.] = nan iter=5 AQ in [a.u.] = nan iter=6 AQ in [a.u.] = nan iter=7 AQ in [a.u.] = nan iter=8 AQ in [a.u.] = nan iter=9 AQ in [a.u.] = nan iter=10 AQ in [a.u.] = nan iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/MNDO_Oatom.dat0000644000175000017500000000232512255563414021462 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 2.6999050000 orbital exponent P in [a.u.] = 2.6999050000 Gss in [a.u.] = 0.5666700426 Gpp in [a.u.] = 0.5335959156 Gsp in [a.u.] = 0.5321259544 Gpp2 in [a.u.] = 0.4770024094 Hsp in [a.u.] = 0.1447911782 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.5346023927 D2 in [a.u.] = 0.4536251725 AM in [a.u.] = 0.5666700426 iter=0 AD in [a.u.] = 0.9561424831 iter=1 AD in [a.u.] = 0.9594745855 iter=2 AD in [a.u.] = 0.9592300331 iter=3 AD in [a.u.] = 0.9592303456 iter=4 AD in [a.u.] = 0.9592303457 iter=5 AD in [a.u.] = 0.9592303457 iter=6 AD in [a.u.] = 0.9592303457 iter=7 AD in [a.u.] = 0.9592303457 iter=8 AD in [a.u.] = nan iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.9217859893 iter=1 AQ in [a.u.] = 0.9667619594 iter=2 AQ in [a.u.] = 0.9491448345 iter=3 AQ in [a.u.] = 0.9495695949 iter=4 AQ in [a.u.] = 0.9495760959 iter=5 AQ in [a.u.] = 0.9495760934 iter=6 AQ in [a.u.] = 0.9495760934 iter=7 AQ in [a.u.] = 0.9495760934 iter=8 AQ in [a.u.] = 0.9495760934 iter=9 AQ in [a.u.] = 0.9495760934 iter=10 AQ in [a.u.] = 0.9495760934 iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/AM1_Catom.dat0000644000175000017500000000234712255563414021273 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 1.8086650000 orbital exponent P in [a.u.] = 1.6851160000 Gss in [a.u.] = 0.4494406369 Gpp in [a.u.] = 0.4071792524 Gsp in [a.u.] = 0.4215113741 Gpp2 in [a.u.] = 0.3616104552 Hsp in [a.u.] = 0.0893001429 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.8236735591 D2 in [a.u.] = 0.7268015207 AM in [a.u.] = 0.4494406369 iter=0 AD in [a.u.] = 0.5897880937 iter=1 AD in [a.u.] = 0.6097696781 iter=2 AD in [a.u.] = 0.6082592999 iter=3 AD in [a.u.] = 0.6082783086 iter=4 AD in [a.u.] = 0.6082783276 iter=5 AD in [a.u.] = 0.6082783276 iter=6 AD in [a.u.] = 0.6082783276 iter=7 AD in [a.u.] = 0.6082783276 iter=8 AD in [a.u.] = 0.6082783276 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.5675501767 iter=1 AQ in [a.u.] = 0.6748232859 iter=2 AQ in [a.u.] = 0.6392363606 iter=3 AQ in [a.u.] = 0.6422225121 iter=4 AQ in [a.u.] = 0.6423374365 iter=5 AQ in [a.u.] = 0.6423370115 iter=6 AQ in [a.u.] = 0.6423370115 iter=7 AQ in [a.u.] = 0.6423370115 iter=8 AQ in [a.u.] = 0.6423370115 iter=9 AQ in [a.u.] = 0.6423370115 iter=10 AQ in [a.u.] = 0.6423370115 iter=11 AQ in [a.u.] = 0.6423370115 iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/PM3_Satom.dat0000644000175000017500000000232512255563414021330 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 1.8911850000 orbital exponent P in [a.u.] = 1.6589720000 Gss in [a.u.] = 0.3294428165 Gpp in [a.u.] = 0.3663203579 Gsp in [a.u.] = 0.2493765656 Gpp2 in [a.u.] = 0.2928988461 Hsp in [a.u.] = 0.1485335524 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 1.1214312500 D2 in [a.u.] = 1.0086487614 AM in [a.u.] = 0.3294428165 iter=0 AD in [a.u.] = 0.6514183183 iter=1 AD in [a.u.] = 0.6691951516 iter=2 AD in [a.u.] = 0.6678835913 iter=3 AD in [a.u.] = 0.6678906472 iter=4 AD in [a.u.] = 0.6678906502 iter=5 AD in [a.u.] = 0.6678906502 iter=6 AD in [a.u.] = 0.6678906502 iter=7 AD in [a.u.] = 0.6678906502 iter=8 AD in [a.u.] = 0.6678906502 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.5627199269 iter=1 AQ in [a.u.] = 0.6274073354 iter=2 AQ in [a.u.] = 0.6131266598 iter=3 AQ in [a.u.] = 0.6137267718 iter=4 AQ in [a.u.] = 0.6137333733 iter=5 AQ in [a.u.] = 0.6137333700 iter=6 AQ in [a.u.] = 0.6137333700 iter=7 AQ in [a.u.] = 0.6137333700 iter=8 AQ in [a.u.] = 0.6137333700 iter=9 AQ in [a.u.] = 0.6137333700 iter=10 AQ in [a.u.] = nan iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/PM3_Catom.dat0000644000175000017500000000232512255563414021310 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 1.5650850000 orbital exponent P in [a.u.] = 1.8423450000 Gss in [a.u.] = 0.4116151543 Gpp in [a.u.] = 0.3967532586 Gsp in [a.u.] = 0.3772297852 Gpp2 in [a.u.] = 0.3323055292 Hsp in [a.u.] = 0.0841912927 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.8332396384 D2 in [a.u.] = 0.6647749859 AM in [a.u.] = 0.4116151543 iter=0 AD in [a.u.] = 0.5699060597 iter=1 AD in [a.u.] = 0.5900672210 iter=2 AD in [a.u.] = 0.5885501499 iter=3 AD in [a.u.] = 0.5885706323 iter=4 AD in [a.u.] = 0.5885706542 iter=5 AD in [a.u.] = 0.5885706542 iter=6 AD in [a.u.] = 0.5885706542 iter=7 AD in [a.u.] = 0.5885706542 iter=8 AD in [a.u.] = 0.5885706542 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.6988995897 iter=1 AQ in [a.u.] = 0.7942178791 iter=2 AQ in [a.u.] = 0.7629368073 iter=3 AQ in [a.u.] = 0.7647055733 iter=4 AQ in [a.u.] = 0.7647514443 iter=5 AQ in [a.u.] = 0.7647513703 iter=6 AQ in [a.u.] = 0.7647513703 iter=7 AQ in [a.u.] = 0.7647513703 iter=8 AQ in [a.u.] = 0.7647513703 iter=9 AQ in [a.u.] = 0.7647513703 iter=10 AQ in [a.u.] = nan iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/PM3_Hatom.dat0000644000175000017500000000205212255563414021312 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 0.9678070000 orbital exponent P in [a.u.] = 0.0000000000 Gss in [a.u.] = 0.5436727936 Gpp in [a.u.] = 0.0000000000 Gsp in [a.u.] = 0.0000000000 Gpp2 in [a.u.] = 0.0000000000 Hsp in [a.u.] = 0.0000000000 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.0000000000 D2 in [a.u.] = inf AM in [a.u.] = 0.5436727936 iter=0 AD in [a.u.] = nan iter=1 AD in [a.u.] = nan iter=2 AD in [a.u.] = nan iter=3 AD in [a.u.] = nan iter=4 AD in [a.u.] = nan iter=5 AD in [a.u.] = nan iter=6 AD in [a.u.] = nan iter=7 AD in [a.u.] = nan iter=8 AD in [a.u.] = nan iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.0000000000 iter=1 AQ in [a.u.] = nan iter=2 AQ in [a.u.] = nan iter=3 AQ in [a.u.] = nan iter=4 AQ in [a.u.] = nan iter=5 AQ in [a.u.] = nan iter=6 AQ in [a.u.] = nan iter=7 AQ in [a.u.] = nan iter=8 AQ in [a.u.] = nan iter=9 AQ in [a.u.] = nan iter=10 AQ in [a.u.] = nan iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/AM1_Natom.dat0000644000175000017500000000234712255563414021306 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 2.3154100000 orbital exponent P in [a.u.] = 2.1579400000 Gss in [a.u.] = 0.4994193177 Gpp in [a.u.] = 0.4770024094 Gsp in [a.u.] = 0.4652427198 Gpp2 in [a.u.] = 0.4259212577 Hsp in [a.u.] = 0.1153919542 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.6433247425 D2 in [a.u.] = 0.5675527917 AM in [a.u.] = 0.4994193177 iter=0 AD in [a.u.] = 0.7686691107 iter=1 AD in [a.u.] = 0.7831309209 iter=2 AD in [a.u.] = 0.7820554959 iter=3 AD in [a.u.] = 0.7820630404 iter=4 AD in [a.u.] = 0.7820630445 iter=5 AD in [a.u.] = 0.7820630445 iter=6 AD in [a.u.] = 0.7820630445 iter=7 AD in [a.u.] = 0.7820630445 iter=8 AD in [a.u.] = 0.7820630445 iter=9 AD in [a.u.] = 0.7820630445 iter=0 AQ in [a.u.] = 0.7143265745 iter=1 AQ in [a.u.] = 0.8291147095 iter=2 AQ in [a.u.] = 0.7851021831 iter=3 AQ in [a.u.] = 0.7882063117 iter=4 AQ in [a.u.] = 0.7883355678 iter=5 AQ in [a.u.] = 0.7883351387 iter=6 AQ in [a.u.] = 0.7883351388 iter=7 AQ in [a.u.] = 0.7883351388 iter=8 AQ in [a.u.] = 0.7883351388 iter=9 AQ in [a.u.] = 0.7883351388 iter=10 AQ in [a.u.] = 0.7883351388 iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/MNDO_Natom.dat0000644000175000017500000000234712255563414021465 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 2.2556140000 orbital exponent P in [a.u.] = 2.2556140000 Gss in [a.u.] = 0.4994193177 Gpp in [a.u.] = 0.4770024094 Gsp in [a.u.] = 0.4652427198 Gpp2 in [a.u.] = 0.4259212577 Hsp in [a.u.] = 0.1153919542 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.6399036683 D2 in [a.u.] = 0.5429762678 AM in [a.u.] = 0.4994193177 iter=0 AD in [a.u.] = 0.7710576863 iter=1 AD in [a.u.] = 0.7854015780 iter=2 AD in [a.u.] = 0.7843358945 iter=3 AD in [a.u.] = 0.7843433115 iter=4 AD in [a.u.] = 0.7843433156 iter=5 AD in [a.u.] = 0.7843433156 iter=6 AD in [a.u.] = 0.7843433156 iter=7 AD in [a.u.] = 0.7843433156 iter=8 AD in [a.u.] = 0.7843433156 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.7413904972 iter=1 AQ in [a.u.] = 0.8533695034 iter=2 AQ in [a.u.] = 0.8095751168 iter=3 AQ in [a.u.] = 0.8125092963 iter=4 AQ in [a.u.] = 0.8126298779 iter=5 AQ in [a.u.] = 0.8126295046 iter=6 AQ in [a.u.] = 0.8126295047 iter=7 AQ in [a.u.] = 0.8126295047 iter=8 AQ in [a.u.] = 0.8126295047 iter=9 AQ in [a.u.] = 0.8126295047 iter=10 AQ in [a.u.] = 0.8126295047 iter=11 AQ in [a.u.] = 0.8126295047 iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/PM3_Natom.dat0000644000175000017500000000236012255563414021322 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 2.0280940000 orbital exponent P in [a.u.] = 2.3137280000 Gss in [a.u.] = 0.4374893746 Gpp in [a.u.] = 0.4319727205 Gsp in [a.u.] = 0.2700526356 Gpp2 in [a.u.] = 0.3971569467 Hsp in [a.u.] = 0.0417731001 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.6577005762 D2 in [a.u.] = 0.5293383109 AM in [a.u.] = 0.4374893746 iter=0 AD in [a.u.] = 0.4876904183 iter=1 AD in [a.u.] = 0.5040311610 iter=2 AD in [a.u.] = 0.5030691333 iter=3 AD in [a.u.] = 0.5030877517 iter=4 AD in [a.u.] = 0.5030877737 iter=5 AD in [a.u.] = 0.5030877737 iter=6 AD in [a.u.] = 0.5030877737 iter=7 AD in [a.u.] = 0.5030877737 iter=8 AD in [a.u.] = 0.5030877737 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.6438098908 iter=1 AQ in [a.u.] = 0.7962520172 iter=2 AQ in [a.u.] = 0.7290018484 iter=3 AQ in [a.u.] = 0.7359420281 iter=4 AQ in [a.u.] = 0.7364854214 iter=5 AQ in [a.u.] = 0.7364801580 iter=6 AQ in [a.u.] = 0.7364801616 iter=7 AQ in [a.u.] = 0.7364801616 iter=8 AQ in [a.u.] = 0.7364801616 iter=9 AQ in [a.u.] = 0.7364801616 iter=10 AQ in [a.u.] = 0.7364801616 iter=11 AQ in [a.u.] = 0.7364801616 iter=12 AQ in [a.u.] = 0.7364801616 iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/MNDO_Catom.dat0000644000175000017500000000233612255563414021450 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 1.7875370000 orbital exponent P in [a.u.] = 1.7875370000 Gss in [a.u.] = 0.4494406369 Gpp in [a.u.] = 0.4071792524 Gsp in [a.u.] = 0.4215113741 Gpp2 in [a.u.] = 0.3616104552 Hsp in [a.u.] = 0.0893001429 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.8074661800 D2 in [a.u.] = 0.6851577737 AM in [a.u.] = 0.4494406369 iter=0 AD in [a.u.] = 0.5965775764 iter=1 AD in [a.u.] = 0.6164062069 iter=2 AD in [a.u.] = 0.6149123013 iter=3 AD in [a.u.] = 0.6149309734 iter=4 AD in [a.u.] = 0.6149309919 iter=5 AD in [a.u.] = 0.6149309919 iter=6 AD in [a.u.] = 0.6149309919 iter=7 AD in [a.u.] = 0.6149309919 iter=8 AD in [a.u.] = 0.6149309919 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.5908400682 iter=1 AQ in [a.u.] = 0.7048032753 iter=2 AQ in [a.u.] = 0.6650521502 iter=3 AQ in [a.u.] = 0.6684346071 iter=4 AQ in [a.u.] = 0.6685777399 iter=5 AQ in [a.u.] = 0.6685771471 iter=6 AQ in [a.u.] = 0.6685771472 iter=7 AQ in [a.u.] = 0.6685771472 iter=8 AQ in [a.u.] = 0.6685771472 iter=9 AQ in [a.u.] = 0.6685771472 iter=10 AQ in [a.u.] = 0.6685771472 iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/AM1_Oatom.dat0000644000175000017500000000233612255563414021305 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 3.1080320000 orbital exponent P in [a.u.] = 2.5240390000 Gss in [a.u.] = 0.5666700426 Gpp in [a.u.] = 0.5335959156 Gsp in [a.u.] = 0.5321259544 Gpp2 in [a.u.] = 0.4770024094 Hsp in [a.u.] = 0.1447911782 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.4988896404 D2 in [a.u.] = 0.4852321503 AM in [a.u.] = 0.5666700426 iter=0 AD in [a.u.] = 0.9957750136 iter=1 AD in [a.u.] = 0.9961039603 iter=2 AD in [a.u.] = 0.9960801137 iter=3 AD in [a.u.] = 0.9960801167 iter=4 AD in [a.u.] = 0.9960801167 iter=5 AD in [a.u.] = 0.9960801167 iter=6 AD in [a.u.] = 0.9960801167 iter=7 AD in [a.u.] = 0.9960801167 iter=8 AD in [a.u.] = nan iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.8611093450 iter=1 AQ in [a.u.] = 0.9336582498 iter=2 AQ in [a.u.] = 0.9053589396 iter=3 AQ in [a.u.] = 0.9064780247 iter=4 AQ in [a.u.] = 0.9065056063 iter=5 AQ in [a.u.] = 0.9065055775 iter=6 AQ in [a.u.] = 0.9065055775 iter=7 AQ in [a.u.] = 0.9065055775 iter=8 AQ in [a.u.] = 0.9065055775 iter=9 AQ in [a.u.] = 0.9065055775 iter=10 AQ in [a.u.] = 0.9065055775 iter=11 AQ in [a.u.] = 0.9065055775 iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/AM1_Hatom.dat0000644000175000017500000000205212255563414021271 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 1.1880780000 orbital exponent P in [a.u.] = 0.0000000000 Gss in [a.u.] = 0.4721515374 Gpp in [a.u.] = 0.0000000000 Gsp in [a.u.] = 0.0000000000 Gpp2 in [a.u.] = 0.0000000000 Hsp in [a.u.] = 0.0000000000 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.0000000000 D2 in [a.u.] = inf AM in [a.u.] = 0.4721515374 iter=0 AD in [a.u.] = nan iter=1 AD in [a.u.] = nan iter=2 AD in [a.u.] = nan iter=3 AD in [a.u.] = nan iter=4 AD in [a.u.] = nan iter=5 AD in [a.u.] = nan iter=6 AD in [a.u.] = nan iter=7 AD in [a.u.] = nan iter=8 AD in [a.u.] = nan iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.0000000000 iter=1 AQ in [a.u.] = nan iter=2 AQ in [a.u.] = nan iter=3 AQ in [a.u.] = nan iter=4 AQ in [a.u.] = nan iter=5 AQ in [a.u.] = nan iter=6 AQ in [a.u.] = nan iter=7 AQ in [a.u.] = nan iter=8 AQ in [a.u.] = nan iter=9 AQ in [a.u.] = nan iter=10 AQ in [a.u.] = nan iter=11 AQ in [a.u.] = nan iter=12 AQ in [a.u.] = nan iter=13 AQ in [a.u.] = nan iter=14 AQ in [a.u.] = nan molds/src/tools/deriveParametersNDDO/data/AM1_Satom.dat0000644000175000017500000000240212255563414021303 0ustar mbamba===== NDDO parameters ===== orbital exponent S in [a.u.] = 2.3665150000 orbital exponent P in [a.u.] = 1.6672630000 Gss in [a.u.] = 0.4331361580 Gpp in [a.u.] = 0.3689348309 Gsp in [a.u.] = 0.3183615140 Gpp2 in [a.u.] = 0.2859694858 Hsp in [a.u.] = 0.0930535786 Hpp = 0.5*(Gpp - Gpp2) ===== NDDO derived parameters ===== D1 in [a.u.] = 0.9004264562 D2 in [a.u.] = 1.0036329320 AM in [a.u.] = 0.4331361580 iter=0 AD in [a.u.] = 0.5718081329 iter=1 AD in [a.u.] = 0.5922453591 iter=2 AD in [a.u.] = 0.5906761062 iter=3 AD in [a.u.] = 0.5906952945 iter=4 AD in [a.u.] = 0.5906953135 iter=5 AD in [a.u.] = 0.5906953135 iter=6 AD in [a.u.] = 0.5906953135 iter=7 AD in [a.u.] = 0.5906953135 iter=8 AD in [a.u.] = 0.5906953135 iter=9 AD in [a.u.] = nan iter=0 AQ in [a.u.] = 0.5959325808 iter=1 AQ in [a.u.] = 0.6585894569 iter=2 AQ in [a.u.] = 0.6449849341 iter=3 AQ in [a.u.] = 0.6454748581 iter=4 AQ in [a.u.] = 0.6454793999 iter=5 AQ in [a.u.] = 0.6454793983 iter=6 AQ in [a.u.] = 0.6454793983 iter=7 AQ in [a.u.] = 0.6454793983 iter=8 AQ in [a.u.] = 0.6454793983 iter=9 AQ in [a.u.] = 0.6454793983 iter=10 AQ in [a.u.] = 0.6454793983 iter=11 AQ in [a.u.] = 0.6454793983 iter=12 AQ in [a.u.] = 0.6454793983 iter=13 AQ in [a.u.] = 0.6454793983 iter=14 AQ in [a.u.] = 0.6454793983 molds/src/tools/deriveParametersNDDO/deriveParametersNDDO.cpp0000644000175000017500000001322112255563414022633 0ustar mbamba//************************************************************************// // 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 using namespace std; /******************************************************************* * This program calculates reduced parameters for NDDO-series (MNDO, AM1, PM3, and etc). * See p20 & 21 in [MOPAC_1990] for implemeneted procedures and notations. * Note that iterative equations in p20 & 21 in [MOPAC_1990] are wrong. * The correct iterative equations are shown in Mopac HP: * Therory > Semiempirical theory > NDDO two-electron two-center integrals * in http://openmopac.net/manual/index.html * * Methods calculating D1 and D2 should be selected according to the periodic table. * That is, see commented outed code to calculate D1 and D2 in this file. * * Note that eV2AU should be equal to MolDS_base::Parameters::eV2AU. * * refferences * [MOPAC_1990] J. J. P. Stewart, J. Computer-Aided Molecular Design 4, 1 (1990) *********************************************************************/ long double GetAForAD(long double AD, long double D1){ long double a=0.0; a = 0.5*AD -0.5/sqrt(4.0*pow(D1,2.0)+pow(AD,-2.0)); return a; } long double GetAForAQ(long double AQ, long double D2){ long double a=0.0; a = 0.25*AQ -0.50/sqrt(4.0*pow(D2,2.0)+pow(AQ,-2.0)) +0.25/sqrt(8.0*pow(D2,2.0)+pow(AQ,-2.0)) ; return a; } int main(){ // notation is [MOPAC1970] // all valuable should be in atomic units. long double D1=0.0; long double D2=0.0; long double AM=0.0; long double AD=0.0; long double AQ=0.0; long double AD_old=0.0; long double AD_old2=0.0; long double AQ_old=0.0; long double AQ_old2=0.0; long double orbitalExponentS=1.891185; long double orbitalExponentP=1.658972; double eV2AU = 0.03674903; long double Gss = 8.964667 * eV2AU; long double Gpp = 9.968164 * eV2AU; long double Gsp = 6.785936 * eV2AU; long double Gpp2= 7.970247 * eV2AU; long double Hsp = 4.041836 * eV2AU; long double Hpp = 0.5*(Gpp - Gpp2); // output prepared parameters printf("===== NDDO parameters =====\n"); printf("orbital exponent S in [a.u.] = %.10lf\n",(double)orbitalExponentS); printf("orbital exponent P in [a.u.] = %.10lf\n",(double)orbitalExponentP); printf("Gss in [a.u.] = %.10lf\n",(double)Gss); printf("Gpp in [a.u.] = %.10lf\n",(double)Gpp); printf("Gsp in [a.u.] = %.10lf\n",(double)Gsp); printf("Gpp2 in [a.u.] = %.10lf\n",(double)Gpp2); printf("Hsp in [a.u.] = %.10lf\n",(double)Hsp); printf("Hpp = 0.5*(Gpp - Gpp2)\n\n\n"); // calculateion and output derived parameters printf("===== NDDO derived parameters =====\n"); /* // Calc. D1 for n=2 (C, N, O, and etc.) D1 = 5.0*pow(3.0,-0.5) *pow(4.0*orbitalExponentS*orbitalExponentP,2.5) /pow(orbitalExponentS+orbitalExponentP,6.0); printf("D1 in [a.u.] = %.10lf\n",(double)D1); */ // Calc. D1 for n=3 (S and etc.) D1 = 7.0*pow(3.0,-0.5) *pow(4.0*orbitalExponentS*orbitalExponentP,3.5) /pow(orbitalExponentS+orbitalExponentP,8.0); printf("D1 in [a.u.] = %.10lf\n",(double)D1); /* // Calc. D2 for n=2 (C, N, O, and etc.) D2 = pow(1.5,0.5)/orbitalExponentP; printf("D2 in [a.u.] = %.10lf\n",(double)D2); */ // Calc. D2 for n=3 (S and etc.) D2 = pow(2.8,0.5)/orbitalExponentP; printf("D2 in [a.u.] = %.10lf\n",(double)D2); // Calc. AM AM = Gss; printf("AM in [a.u.] = %.10lf\n\n",(double)AM); // Calc. AD AD_old2 = 1.0; AD_old = pow(Hsp/pow(D1,2.0),1.0/3.0); for(int n=0;n<10;n++){ long double a_old2=GetAForAD(AD_old2,D1); long double a_old =GetAForAD(AD_old, D1); AD = AD_old2 + (AD_old - AD_old2)*(Hsp-a_old2)/(a_old - a_old2); AD_old2 = AD_old; AD_old = AD; printf("iter=%d\tAD in [a.u.] = %.10lf\n",n,(double)AD); } cout <. // //************************************************************************// compile for 32bit OS: icpc ../../base/MolDSException.cpp ../../base/Enums.cpp ../../base/MathUtilities.cpp paramYZ.cpp -lmkl_intel -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -O0 -openmp -openmp-report2 molds/src/tools/paramYZ/paramYZ.dat0000644000175000017500000077471012255563414015672 0ustar mbambaCalculate Z[6][6][11] 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 3.000000, -3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -4.000000, 6.000000, -4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 5.000000, -10.000000, 10.000000, -5.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 0.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -1.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 2.000000, 0.000000, -2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -3.000000, 2.000000, 2.000000, -3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 4.000000, -5.000000, 0.000000, 5.000000, -4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -1.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 0.000000, -2.000000, 0.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 1.000000, 2.000000, -2.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -2.000000, -1.000000, 4.000000, -1.000000, -2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 3.000000, -1.000000, -5.000000, 5.000000, 1.000000, -3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 1.000000, 3.000000, 3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -2.000000, 0.000000, 2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 1.000000, -2.000000, -2.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 0.000000, 3.000000, 0.000000, -3.000000, 0.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -1.000000, -3.000000, 3.000000, 3.000000, -3.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, -1.000000, 2.000000, 2.000000, -6.000000, 0.000000, 6.000000, -2.000000, -2.000000, 1.000000, 0.000000, 0.000000, 1.000000, 4.000000, 6.000000, 4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -3.000000, -2.000000, 2.000000, 3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 2.000000, -1.000000, -4.000000, -1.000000, 2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -1.000000, 3.000000, 3.000000, -3.000000, -3.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 1.000000, 0.000000, -4.000000, 0.000000, 6.000000, 0.000000, -4.000000, 0.000000, 1.000000, 0.000000, 0.000000, -1.000000, 1.000000, 4.000000, -4.000000, -6.000000, 6.000000, 4.000000, -4.000000, -1.000000, 1.000000, 0.000000, 1.000000, 5.000000, 10.000000, 10.000000, 5.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -4.000000, -5.000000, 0.000000, 5.000000, 4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 3.000000, 1.000000, -5.000000, -5.000000, 1.000000, 3.000000, 1.000000, 0.000000, 0.000000, 0.000000, -1.000000, -2.000000, 2.000000, 6.000000, 0.000000, -6.000000, -2.000000, 2.000000, 1.000000, 0.000000, 0.000000, 1.000000, 1.000000, -4.000000, -4.000000, 6.000000, 6.000000, -4.000000, -4.000000, 1.000000, 1.000000, 0.000000, -1.000000, 0.000000, 5.000000, 0.000000, -10.000000, 0.000000, 10.000000, 0.000000, -5.000000, 0.000000, 1.000000, Calculate Y[4][4][3][3][3][7][7] 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -160.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -160.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 80.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 80.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -160.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 160.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 80.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -80.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -320.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -64.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -320.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 160.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 128.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, -128.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -160.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -224.000000, 0.000000, 0.000000, 0.000000, -288.000000, 0.000000, 512.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, -512.000000, 0.000000, 288.000000, 0.000000, 0.000000, 0.000000, 224.000000, 0.000000, -288.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, 128.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -128.000000, 0.000000, 96.000000, 0.000000, 32.000000, 0.000000, 96.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -144.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 192.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 192.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, -144.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 96.000000, 0.000000, -16.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, 96.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 96.000000, 0.000000, -144.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -64.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -224.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -512.000000, 0.000000, 96.000000, 0.000000, 96.000000, 0.000000, -512.000000, 0.000000, 288.000000, 0.000000, 0.000000, 0.000000, -224.000000, 0.000000, 288.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, -128.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -128.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -144.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -192.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 192.000000, 0.000000, -48.000000, 0.000000, -48.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 160.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -128.000000, 0.000000, 96.000000, 0.000000, 96.000000, 0.000000, -128.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 160.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -96.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 96.000000, 0.000000, -288.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, 32.000000, 0.000000, 96.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, -96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, -64.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -96.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, 96.000000, 0.000000, -288.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 96.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, molds/src/tools/paramYZ/paramYZ.cpp0000644000175000017500000002072712255563414015674 0ustar mbamba//************************************************************************// // 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" //#undef INCLUDED_ENUMS //#define RENUMSTR_BODY 1 //#include"../../base/Enums.h" #include"../../base/MolDSException.h" #include"../../base/MathUtilities.h" using namespace std; using namespace MolDS_base; /******************************************************************* This program claculates Z[na-1][nb-1][k] and Y[na-1][nb-1][la][lb][m][i][j]. Z[na][nb][k] corresponds Z_{k\lammda} for given n_{a} and n_{b} in (B.28) in Pople book. Y[na][nb][la][lb][m][i][j] corresponds Y_{ij\lammda} for given n_{a}, n_{b}, l_{a}, l_{b}, and m in (B.20) in Pople book. *********************************************************************/ int main(){ try{ int I = 2*ShellType_end+1; int J = 2*ShellType_end+1; double C[ShellType_end][ShellType_end][ShellType_end]; double Y[ShellType_end+1][ShellType_end+1][ShellType_end][ShellType_end][ShellType_end][I][J]; double Z[2*ShellType_end][2*ShellType_end][4*ShellType_end-1]; for(int i=0;i 0){ printf("diff: %lf %lf\n",Z[na][nb][k],pow(-1.0, na+nb-k)*Z[nb][na][k]); } } } } */ cout << "\n\n\n"; // calculate Y printf("Calculate Y[%d][%d][%d][%d][%d][%d][%d]\n", ShellType_end+1, ShellType_end+1, ShellType_end, ShellType_end, ShellType_end, I, J); double valueY = 0.0; double tempY = 0.0; for(int na=0; na<=ShellType_end; na++){ for(int nb=0; nb<=ShellType_end; nb++){ for(int la=0; la0){ printf("diffY %lf %lf\n", Y[na][nb][la][lb][m][i][j], Y[nb][na][lb][la][m][i][j]*pow(-1.0,j)); } } } } } } } } */ } catch(MolDSException ex){ cout << ex.what(); } return 0; } molds/src/rpmd/0000755000175000017500000000000012255563414012014 5ustar mbambamolds/src/rpmd/RPMD.cpp0000644000175000017500000004075212255563414013272 0ustar mbamba//************************************************************************// // 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"../mc/MC.h" #include"RPMD.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; using namespace MolDS_base_factories; namespace MolDS_rpmd{ RPMD::RPMD(){ this->SetMessages(); this->SetEnableTheoryTypes(); //this->OutputLog("RPMD created \n"); } RPMD::~RPMD(){ //this->OutputLog("RPMD deleted\n"); } void RPMD::CreateBeads(vector >& molecularBeads, vector >& electronicStructureBeads, const Molecule& refferenceMolecule, int numBeads){ for(int b=0; b molecule(new Molecule()); *molecule = refferenceMolecule; molecularBeads.push_back(molecule); // create electronic structure beads boost::shared_ptr electronicStructure(ElectronicStructureFactory::Create()); electronicStructure->SetMolecule(molecule.get()); electronicStructureBeads.push_back(electronicStructure); } } void RPMD::UpdateElectronicStructure(const std::vector >& electronicStructureBeads){ int numBeads = electronicStructureBeads.size(); for(int b=0; bOutputLog(boost::format("%s%d\n") % this->messageBeadsNum.c_str() % b); electronicStructureBeads[b]->DoSCF(); if(Parameters::GetInstance()->RequiresCIS()){ electronicStructureBeads[b]->DoCIS(); } } } // elecState=0 means ground state. void RPMD::UpdateMomenta(const vector >& molecularBeads, const std::vector >& electronicStructureBeads, int elecState, double dt, double temperature){ double kB = Parameters::GetInstance()->GetBoltzmann(); int numBeads = molecularBeads.size(); int numAtom = molecularBeads[0]->GetNumberAtoms(); for(int b=0; bGetForce(elecState);; for(int a=0; aGetAtom(a); Atom* preAtom = molecularBeads[preB]->GetAtom(a); Atom* postAtom = molecularBeads[postB]->GetAtom(a); double coreMass = atom->GetAtomicMass() - static_cast(atom->GetNumberValenceElectrons()); for(int i=0; i(numBeads),2.0) *(2.0*atom->GetXyz()[i] - preAtom->GetXyz()[i] - postAtom->GetXyz()[i]); double force = beadsForce + electronicForceMatrix[a][i]; atom->GetPxyz()[i] += 0.5*dt*(force); } } } } void RPMD::UpdateCoordinates(const vector >& molecularBeads, double dt){ int numBeads = molecularBeads.size(); int numAtom = molecularBeads[0]->GetNumberAtoms(); for(int b=0; bGetAtom(a); double coreMass = atom->GetAtomicMass() - static_cast(atom->GetNumberValenceElectrons()); for(int i=0; iGetXyz()[i] += dt*atom->GetPxyz()[i]/coreMass; } } molecularBeads[b]->CalcBasicsConfiguration(); } } void RPMD::BroadcastPhaseSpacepointsToAllProcesses(std::vector >& molecularBeads, int root) const{ int numBeads = molecularBeads.size(); for(int b=0; bBroadcastPhaseSpacePointToAllProcesses(root); } } void RPMD::FluctuateBeads(const vector >& molecularBeads, int elecState, double temperature, unsigned long seed){ int numBeads = molecularBeads.size(); double stepWidth = 0.01; for(int b=0; b mc(new MolDS_mc::MC()); Molecule* molecule = molecularBeads[b].get(); molecule->SetCanOutputLogs(false); mc->SetMolecule(molecule); mc->SetCanOutputLogs(false); mc->DoMC(molecule->GetNumberAtoms(), elecState, temperature, stepWidth, seed+b); } } void RPMD::DoRPMD(const Molecule& refferenceMolecule){ this->OutputLog(this->messageStartRPMD); // validate theory TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); int elecState = Parameters::GetInstance()->GetElectronicStateIndexRPMD(); this->CheckEnableTheoryType(theory, elecState); double temperature = Parameters::GetInstance()->GetTemperatureRPMD(); unsigned long seed = Parameters::GetInstance()->GetSeedRPMD(); int totalSteps = Parameters::GetInstance()->GetTotalStepsRPMD(); double dt = Parameters::GetInstance()->GetTimeWidthRPMD(); double kB = Parameters::GetInstance()->GetBoltzmann(); int numBeads = Parameters::GetInstance()->GetNumberBeadsRPMD(); int numAtom = refferenceMolecule.GetNumberAtoms(); // create Beads vector > molecularBeads; vector > electronicStructureBeads; this->CreateBeads(molecularBeads, electronicStructureBeads, refferenceMolecule, numBeads); // initialize Beads fluctuations (quantum fluctuations) this->FluctuateBeads(molecularBeads, elecState, temperature, seed); // initialize electronic states of each bead. this->OutputLog(this->messageStartInitialRPMD); this->UpdateElectronicStructure(electronicStructureBeads); this->OutputLog(this->messageinitialConditionRPMD); double initialEnergy = this->OutputEnergies(molecularBeads, electronicStructureBeads, elecState, temperature); this->OutputLog(this->messageEndInitialRPMD); // time step loop for(int s=0; sOutputLog(boost::format("%s%d\n") % this->messageStartStepRPMD.c_str() % (s+1)); // update momenta this->UpdateMomenta(molecularBeads, electronicStructureBeads, elecState, dt, temperature); // update coordinates this->UpdateCoordinates(molecularBeads, dt); // update electronic structure this->UpdateElectronicStructure(electronicStructureBeads); // update momenta this->UpdateMomenta(molecularBeads, electronicStructureBeads, elecState, dt, temperature); // Broadcast coordinates and momenta of beads to all processes int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); this->BroadcastPhaseSpacepointsToAllProcesses(molecularBeads, root); // output energy this->OutputEnergies(molecularBeads, electronicStructureBeads, elecState, temperature, initialEnergy); this->OutputLog(boost::format("%s%d\n") % this->messageEndStepRPMD.c_str() % (s+1)); } this->OutputLog(this->messageEndRPMD); } void RPMD::SetMessages(){ this->errorMessageTheoryType = "\ttheory type = "; this->errorMessageElecState = "\tElectronic state = "; this->errorMessageNotEnebleTheoryType = "Error in rpmd::RPMD::CheckEnableTheoryType: Non available theory is set.\n"; this->messageStartRPMD = "********** START: Ring Polymer Molecular dynamics **********\n"; this->messageEndRPMD = "********** DONE: Ring Polymer Molecular dynamics **********\n"; this->messageStartInitialRPMD = "\n********** START: Initial calculation of electronic structure of each bead ********* \n"; this->messageEndInitialRPMD = "\n********** DONE: Initial calculation of electronic structure of each bead ********* \n"; this->messageinitialConditionRPMD = "\n========= Initial conditions of the beads ==========\n"; this->messageStartStepRPMD = "\n========== START: RPMD step "; this->messageEndStepRPMD = "\n========== DONE: RPMD step "; this->messageBeadsNum = "---------- Beads number "; this->messageEnergies = "\tEnergies:\n"; this->messageEnergiesTitle = "\t\t|\tkind\t\t\t| [a.u.] | [eV] | \n"; this->messageBeadsKineticEnergy = "Beads kinetic "; this->messageBeadsHarmonicEnergy = "Beads harmonic "; this->messageElecStateEnergy = "Electronic\n\t\t(inc. core rep.)"; this->messageTotalEnergy = "Total "; this->messageErrorEnergy = "Error "; this->messageTime = "\tTime in [fs]: "; } double RPMD::OutputEnergies(const vector >& molecularBeads, const std::vector >& electronicStructureBeads, int elecState, double temperature){ int numBeads = molecularBeads.size(); int numAtom = molecularBeads[0]->GetNumberAtoms(); double beadsKineticEnergy = 0.0;; for(int b=0; bGetAtom(a); double coreMass = atom->GetAtomicMass() - static_cast(atom->GetNumberValenceElectrons()); for(int i=0; iGetPxyz()[i],2.0)/coreMass; } } beadsKineticEnergy += coreKineticEnergy; } double kB = Parameters::GetInstance()->GetBoltzmann(); double beadsHarmonicEnergy = 0.0; for(int b=0; bGetAtom(a); Atom* preAtom = molecularBeads[preB]->GetAtom(a); double coreMass = atom->GetAtomicMass() - static_cast(atom->GetNumberValenceElectrons()); double dx = atom->GetXyz()[XAxis] - preAtom->GetXyz()[XAxis]; double dy = atom->GetXyz()[YAxis] - preAtom->GetXyz()[YAxis]; double dz = atom->GetXyz()[ZAxis] - preAtom->GetXyz()[ZAxis]; harmonicEnergy += coreMass*(pow(dx,2.0)+pow(dy,2.0)+pow(dz,2.0)); } harmonicEnergy *= 0.5*pow(kB*temperature*static_cast(numBeads),2.0); beadsHarmonicEnergy += harmonicEnergy; } double elecStateEnergy = 0.0; for(int b=0; bGetElectronicEnergy(elecState); } double totalEnergy = beadsKineticEnergy + beadsHarmonicEnergy + elecStateEnergy; double eV2AU = Parameters::GetInstance()->GetEV2AU(); // output energies: this->OutputLog(this->messageEnergies); this->OutputLog(this->messageEnergiesTitle); this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageBeadsKineticEnergy.c_str() % beadsKineticEnergy % (beadsKineticEnergy/eV2AU)); this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageBeadsHarmonicEnergy.c_str() % beadsHarmonicEnergy % (beadsHarmonicEnergy/eV2AU)); this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageElecStateEnergy.c_str() % elecStateEnergy % (elecStateEnergy/eV2AU)); this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageTotalEnergy.c_str() % totalEnergy % (totalEnergy/eV2AU)); return totalEnergy; } void RPMD::OutputEnergies(const vector >& molecularBeads, const std::vector >& electronicStructureBeads, int elecState, double temperature, double initialEnergy){ double energy = this->OutputEnergies(molecularBeads, electronicStructureBeads, elecState, temperature); this->OutputLog(boost::format("\t\t%s\t%e\t%e\n") % this->messageErrorEnergy.c_str() % (initialEnergy - energy) % ((initialEnergy - energy)/Parameters::GetInstance()->GetEV2AU())); } void RPMD::SetEnableTheoryTypes(){ // ground state this->enableGroundStateTheoryTypes.clear(); this->enableGroundStateTheoryTypes.push_back(ZINDOS); this->enableGroundStateTheoryTypes.push_back(MNDO); this->enableGroundStateTheoryTypes.push_back(AM1); this->enableGroundStateTheoryTypes.push_back(AM1D); this->enableGroundStateTheoryTypes.push_back(PM3); this->enableGroundStateTheoryTypes.push_back(PM3D); this->enableGroundStateTheoryTypes.push_back(PM3PDDG); // excited state this->enableExcitedStateTheoryTypes.clear(); this->enableExcitedStateTheoryTypes.push_back(ZINDOS); this->enableExcitedStateTheoryTypes.push_back(MNDO); this->enableExcitedStateTheoryTypes.push_back(AM1); this->enableExcitedStateTheoryTypes.push_back(AM1D); this->enableExcitedStateTheoryTypes.push_back(PM3); this->enableExcitedStateTheoryTypes.push_back(PM3D); this->enableExcitedStateTheoryTypes.push_back(PM3PDDG); } void RPMD::CheckEnableTheoryType(TheoryType theoryType, int elecState){ bool isEnable = false; int groundState = 0; if(elecState == groundState){ for(int i=0; ienableGroundStateTheoryTypes.size();i++){ if(theoryType == this->enableGroundStateTheoryTypes[i]){ isEnable = true; break; } } } else{ for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ if(theoryType == this->enableExcitedStateTheoryTypes[i]){ isEnable = true; break; } } } if(!isEnable){ stringstream ss; ss << this->errorMessageNotEnebleTheoryType; ss << this->errorMessageTheoryType << TheoryTypeStr(theoryType) << endl; ss << this->errorMessageElecState << elecState << endl; throw MolDSException(ss.str()); } } } molds/src/rpmd/RPMD.h0000644000175000017500000001132212255563414012726 0ustar mbamba//************************************************************************// // 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_RPMD #define INCLUDED_RPMD namespace MolDS_rpmd{ /*** * Velocty Verlet is used here. */ class RPMD : public MolDS_base::PrintController{ public: RPMD(); ~RPMD(); void DoRPMD(const MolDS_base::Molecule& refferenceMolecule); private: std::string messageStartInitialRPMD; std::string messageEndInitialRPMD; std::string messageinitialConditionRPMD; std::string messageStartRPMD; std::string messageEndRPMD; std::string messageStartStepRPMD; std::string messageEndStepRPMD; std::string messageBeadsNum; std::string messageEnergies; std::string messageEnergiesTitle; std::string messageBeadsKineticEnergy; std::string messageBeadsHarmonicEnergy; std::string messageElecStateEnergy; std::string messageTotalEnergy; std::string messageErrorEnergy; std::string messageTime; std::string errorMessageNotEnebleTheoryType; std::string errorMessageTheoryType; std::string errorMessageElecState; std::vector enableGroundStateTheoryTypes; std::vector enableExcitedStateTheoryTypes; void SetMessages(); void SetEnableTheoryTypes(); void CheckEnableTheoryType(MolDS_base::TheoryType theoryType, int elecState); void CreateBeads(std::vector >& molecularBeads, std::vector >& electronicStructureBeads, const MolDS_base::Molecule& refferenceMolecule, int numBeads); void UpdateMomenta(const std::vector >& molecularBeads, const std::vector >& electronicStructureBeads, int elecState, double dt, double templerature); void UpdateCoordinates(const std::vector >& molecularBeads, double dt); void UpdateElectronicStructure(const std::vector >& electronicStructureBeads); void BroadcastPhaseSpacepointsToAllProcesses(std::vector >& molecularBeads, int root) const; void FluctuateBeads(const std::vector >& molecularBeads, int elecState, double temperature, unsigned long seed); //void OutputEnergies(boost::shared_ptr electronicStructure, double initialEnergy); //double OutputEnergies(boost::shared_ptr electronicStructure); double OutputEnergies(const std::vector >& molecularBeads, const std::vector >& electronicStructureBeads, int elecState, double temperature); void OutputEnergies(const std::vector >& molecularBeads, const std::vector >& electronicStructureBeads, int elecState, double temperature, double initialEnergy); }; } #endif molds/src/mc/0000755000175000017500000000000012255563414011451 5ustar mbambamolds/src/mc/MC.cpp0000644000175000017500000002533712255563414012466 0ustar mbamba//************************************************************************// // 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"MC.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; using namespace MolDS_base_factories; namespace MolDS_mc{ MC::MC(){ this->molecule = NULL; this->SetMessages(); //this->OutputLog("MC created \n"); } MC::~MC(){ //this->OutputLog("MC deleted\n"); } void MC::SetMolecule(Molecule* molecule){ this->molecule = molecule; } void MC::SetMessages(){ this->messageStartMC = "********** START: Monte Carlo **********\n"; this->messageEndMC = "********** DONE: Monte Carlo **********\n\n"; this->messageinitialConditionMC = "\n\t========= Initial conditions \n"; this->messageStartStepMC = "\n\t========== START: MC step "; this->messageEndStepMC = "\t========== DONE: MC step "; this->messageEnergies = "\tEnergies:\n"; this->messageEnergiesTitle = "\t\t|\tkind\t\t\t| [a.u.] | [eV] | \n"; 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->messageTransitionRate = "\tTransition Rate: "; } void MC::DoMC(){ int totalSteps = Parameters::GetInstance()->GetTotalStepsMC(); int elecState = Parameters::GetInstance()->GetElectronicStateIndexMC(); double temperature = Parameters::GetInstance()->GetTemperatureMC(); double stepWidth = Parameters::GetInstance()->GetStepWidthMC(); unsigned long seed = Parameters::GetInstance()->GetSeedMC(); this->DoMC(totalSteps, elecState, temperature, stepWidth, seed); } void MC::DoMC(int totalSteps, int elecState, double temperature, double stepWidth, unsigned long seed){ this->OutputLog(this->messageStartMC); double transitionRate = 0.0; // create real random generator boost::mt19937 realGenerator(seed); boost::uniform_real<> range(0, 1); boost::variate_generator > realRand( realGenerator, range ); // prepare trial molecule and electronic structure pointa Molecule trialMolecule(*this->molecule); boost::shared_ptr electronicStructure2(ElectronicStructureFactory::Create()); ElectronicStructure* trialES = electronicStructure2.get(); trialES->SetMolecule(&trialMolecule); trialES->SetCanOutputLogs(this->CanOutputLogs()); trialMolecule.SetCanOutputLogs(this->CanOutputLogs()); // initial calculation boost::shared_ptr electronicStructure1(ElectronicStructureFactory::Create()); ElectronicStructure* currentES = electronicStructure1.get(); currentES->SetMolecule(this->molecule); currentES->SetCanOutputLogs(this->CanOutputLogs()); this->molecule->SetCanOutputLogs(this->CanOutputLogs()); currentES->DoSCF(); if(Parameters::GetInstance()->RequiresCIS()){ currentES->DoCIS(); } this->OutputLog(this->messageinitialConditionMC); this->OutputMolecule(*currentES, *this->molecule, elecState); // Monte Carlo loop for(int s=0; sOutputLog(boost::format("%s%d\n\n") % this->messageStartStepMC.c_str() % (s+1) ); // create trial molecule this->CreateTrialConfiguration(&trialMolecule, *this->molecule, &realRand, stepWidth); // calculate trilal electronic structure bool requireGuess = (s==0) ? true : false; trialES->DoSCF(requireGuess); if(Parameters::GetInstance()->RequiresCIS()){ trialES->DoCIS(); } // which Electronic Structure is used? if(UsesTrial(*currentES, *trialES, elecState, &realRand, temperature)){ this->molecule->SynchronizeConfigurationTo(trialMolecule); swap(currentES, trialES); currentES->SetMolecule(this->molecule); trialES->SetMolecule(&trialMolecule); transitionRate += 1.0; } else{ trialMolecule.SynchronizeConfigurationTo(*this->molecule); } // Broadcast to all processes int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); this->molecule->BroadcastConfigurationToAllProcesses(root); trialMolecule.BroadcastConfigurationToAllProcesses(root); // output molecular states this->OutputMolecule(*currentES, *this->molecule, elecState); this->OutputLog(boost::format("%s%d\n\n") % this->messageEndStepMC.c_str() % (s+1) ); } this->OutputLog(boost::format("%s%lf\n\n") % this->messageTransitionRate.c_str() % (transitionRate/static_cast(totalSteps)) ); this->OutputLog(this->messageEndMC); } void MC::CreateTrialConfiguration(Molecule* trial, const Molecule& current, boost::variate_generator< boost::mt19937&, boost::uniform_real<> > (*realRand), double stepWidth) const{ // disturb an atom in trial molecule int movedAtomIndex = static_cast((*realRand)()*this->molecule->GetNumberAtoms()); const Atom& reffAtom = *current.GetAtom(movedAtomIndex); Atom* trialAtom = trial->GetAtom(movedAtomIndex); double dr[CartesianType_end] = {0.0, 0.0, 0.0}; for(int i=0; iGetXyz()[i] = reffAtom.GetXyz()[i] + dr[i]; } // shift all atoms in trial molecule, namely shift the center of core. double trialAtomCoreMass = reffAtom.GetCoreMass(); double totalCoreMass = current.GetTotalCoreMass(); double coreCenterShift[CartesianType_end] = {0.0, 0.0, 0.0}; for(int i=0; iGetAtom(a); for(int i=0; iGetXyz()[i] -= coreCenterShift[i]; } } trial->CalcBasicsConfiguration(); } bool MC::UsesTrial(const ElectronicStructure& currentES, const ElectronicStructure& trialES, int elecState, boost::variate_generator< boost::mt19937&, boost::uniform_real<> > (*realRand), double temperature) const{ double currentElecEne = currentES.GetElectronicEnergy(elecState); double trialElecEne = trialES.GetElectronicEnergy(elecState); double deltaElecEne = trialElecEne - currentElecEne; if(deltaElecEne <= 0.0){ return true; } else{ double kB = Parameters::GetInstance()->GetBoltzmann(); double p = exp(-1.0*deltaElecEne/(kB*temperature)); double random = (*realRand)(); if(p>random){ return true; } else{ return false; } } } void MC::OutputMolecule(const ElectronicStructure& electronicStructure, const Molecule& molecule, int elecState) const{ this->OutputEnergies(electronicStructure, elecState); this->OutputLog("\n"); molecule.OutputConfiguration(); molecule.OutputXyzCOC(); } void MC::OutputEnergies(const MolDS_base::ElectronicStructure& electronicStructure, int elecState) const{ double eV2AU = Parameters::GetInstance()->GetEV2AU(); this->OutputLog(this->messageEnergies); this->OutputLog(this->messageEnergiesTitle); 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)); } } } molds/src/mc/MC.h0000644000175000017500000000665612255563414012136 0ustar mbamba//************************************************************************// // 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_MC #define INCLUDED_MC namespace MolDS_mc{ /*** * Canonical MC is only implemented */ class MC : public MolDS_base::PrintController{ public: MC(); ~MC(); void SetMolecule(MolDS_base::Molecule* molecule); void DoMC(); void DoMC(int totalSteps, int elecState, double temperature, double stepWidth, unsigned long seed); private: std::string messageinitialConditionMC; std::string messageStartMC; std::string messageEndMC; std::string messageStartStepMC; std::string messageEndStepMC; std::string messageEnergies; std::string messageEnergiesTitle; std::string messageCoreRepulsionEnergy; std::string messageVdWCorrectionEnergy; std::string messageElectronicEnergy; std::string messageElectronicEnergyVdW; std::string messageTotalEnergy; std::string messageTransitionRate; std::string errorMessageNotEnebleExcitedTheoryType; std::string errorMessageTheoryType; MolDS_base::Molecule* molecule; void SetMessages(); void CreateTrialConfiguration(MolDS_base::Molecule* trial, const MolDS_base::Molecule& current, boost::variate_generator< boost::mt19937&, boost::uniform_real<> > (*realRand), double dr) const; bool UsesTrial(const MolDS_base::ElectronicStructure& currentES, const MolDS_base::ElectronicStructure& trialES, int elecState, boost::variate_generator< boost::mt19937&, boost::uniform_real<> > (*realRand), double temperature) const; void OutputMolecule(const MolDS_base::ElectronicStructure& electronicStructure, const MolDS_base::Molecule& molecule, int elecState) const; void OutputEnergies(const MolDS_base::ElectronicStructure& electronicStructure, int elecState) const; }; } #endif molds/src/Main.cpp0000644000175000017500000000530012255563414012440 0ustar mbamba//************************************************************************// // 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/0.3.0/doc/README.txt\"\n"; string messageVersion="MolDS 0.3.0\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/src/config.h0000644000175000017500000000273212255563414012474 0ustar mbamba//************************************************************************// // 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_CONFIG #define INCLUDED_CONFIG #define MOLDS_OMP_DYNAMIC_CHUNK_SIZE 3 #endif molds/src/obj/0000755000175000017500000000000012255563414011624 5ustar mbambamolds/src/am1/0000755000175000017500000000000012255563414011530 5ustar mbambamolds/src/am1/Am1D.cpp0000644000175000017500000001662112255563414012764 0ustar mbamba//************************************************************************// // 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"../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/Enums.h" #include"../base/EularAngle.h" #include"../base/Parameters.h" #include"../base/RealSphericalHarmonicsIndex.h" #include"../base/atoms/Atom.h" #include"../base/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"../zindo/ZindoS.h" #include"../mndo/Mndo.h" #include"Am1.h" #include"Am1D.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_am1{ /*** * Main References for AM1-D are [MH_2007, MMHBV_2007] */ Am1D::Am1D() : MolDS_am1::Am1(){ this->theory = AM1D; this->SetMessages(); this->SetEnableAtomTypes(); //this->OutputLog("Am1D created\n"); } Am1D::~Am1D(){ //this->OutputLog("Am1d deleted\n"); } void Am1D::SetMessages(){ this->errorMessageSCFNotConverged = "Error in am1::Am1D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in am1::Am1D::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in am1::Am1D::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in am1::Am1D::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in am1::Am1D::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in am1::Am1D::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageCalcCISMatrix = "Error in am1::Am1D::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in am1::Am1D::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles = "Error in am1::Am1D::GetSemiEmpiricalMultipoleInteraction: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes = "Error in am1::Am1D::GetSemiEmpiricalMultipoleInteraction: Bad atom types are set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles = "Error in am1::Am1D::GetSemiEmpiricalMultipoleInteraction1stDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles = "Error in am1::Am1D::GetSemiEmpiricalMultipoleInteraction2ndDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetNddoRepulsionIntegral = "Error in am1::Am1D::GetNddoRepulsionIntegral: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegralBadAtomTypes = "Error in am1::Am1D::GetNddoRepulsionIntegral: Bad atom types are set.\n"; this->errorMessageGetNddoRepulsionIntegral1stDerivative = "Error in am1::Am1D::GetNddoRepulsionIntegral1stDerivative: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegral2ndDerivative = "Error in am1::Am1D::GetNddoRepulsionIntegral2ndDerivative: Bad orbital is set.\n"; this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix = "Error in am1::Am1D::CalcTwoElecsTwoAtomCores: The two elec two atom core matrix is NULL.\n"; this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix = "Error in am1::Am1D::CalcTwoElecsAtomEpcCores: The two elec atom-epc core matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores: Atom A and B is same atom (not EPC).\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores: Atom A and B is same EPC.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores1stDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores2ndDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores1stDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix = "Error in am1::Am1D::CalcDiatomicTwoElecsTwoCores2ndDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in am1::Am1D::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in am1::Am1D::GetElectronicEnergy: excitedEnergies is NULL\n"; this->messageSCFMetConvergence = "\n\n\n\t\tAM1-D-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: AM1-D-SCF **********\n"; this->messageDoneSCF = "********** DONE: AM1-D-SCF **********\n\n\n"; this->messageStartCIS = "********** START: AM1-D-CIS **********\n"; this->messageDoneCIS = "********** DONE: AM1-D-CIS **********\n\n\n"; this->messageDavidsonConverge = "\n\n\t\tDavidson for AM1-D-CIS met convergence criterion(^^b\n\n\n"; } void Am1D::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } } molds/src/am1/Am1.cpp0000644000175000017500000003311112255563414012651 0ustar mbamba//************************************************************************// // 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"../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/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"../zindo/ZindoS.h" #include"../mndo/Mndo.h" #include"Am1.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_am1{ /*** * Main References for AM1 are [DZHS_1985, DY_1990] */ Am1::Am1() : MolDS_mndo::Mndo(){ this->theory = AM1; this->SetMessages(); this->SetEnableAtomTypes(); //this->OutputLog("Am1 created\n"); } Am1::~Am1(){ //this->OutputLog("Am1 deleted\n"); } void Am1::SetMessages(){ this->errorMessageSCFNotConverged = "Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in am1::Am1::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in am1::Am1::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in am1::Am1::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in base_am1::Am1::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in base_am1::Am1::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageCalcCISMatrix = "Error in am1::Am1::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in am1::Am1::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles = "Error in am1::Am1::GetSemiEmpiricalMultipoleInteraction: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes = "Error in am1::Am1::GetSemiEmpiricalMultipoleInteraction: Bad atom types are set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles = "Error in am1::Am1::GetSemiEmpiricalMultipoleInteraction1stDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles = "Error in am1::Am1::GetSemiEmpiricalMultipoleInteraction2ndDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetNddoRepulsionIntegral = "Error in am1::Am1::GetNddoRepulsionIntegral: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegralBadAtomTypes = "Error in am1::Am1::GetNddoRepulsionIntegral: Bad atom types are set.\n"; this->errorMessageGetNddoRepulsionIntegral1stDerivative = "Error in am1::Am1::GetNddoRepulsionIntegral1stDerivative: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegral2ndDerivative = "Error in am1::Am1::GetNddoRepulsionIntegral2ndDerivative: Bad orbital is set.\n"; this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix = "Error in am1::Am1::CalcTwoElecsTwoAtomCores: The two elec two atom core matrix is NULL.\n"; this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix = "Error in am1::Am1::CalcTwoElecsAtomEpcCores: The two elec atom-epc core matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores: Atom A and B is same atom (not EPC).\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores: Atom A and B is same EPC.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores1stDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores2ndDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores1stDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix = "Error in am1::Am1::CalcDiatomicTwoElecsTwoCores2ndDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in am1::Am1::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in am1::Am1::GetElectronicEnergy: excitedEnergies is NULL\n"; this->messageSCFMetConvergence = "\n\n\n\t\tAM1-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: AM1-SCF **********\n"; this->messageDoneSCF = "********** DONE: AM1-SCF **********\n\n\n"; this->messageStartCIS = "********** START: AM1-CIS **********\n"; this->messageDoneCIS = "********** DONE: AM1-CIS **********\n\n\n"; this->messageDavidsonConverge = "\n\n\t\tDavidson for AM1-CIS met convergence criterion(^^b\n\n\n"; } void Am1::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } double Am1::GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const{ // MNDO term double mndoTerm = Mndo::GetDiatomCoreRepulsionEnergy(indexAtomA, indexAtomB); // additional term, Eq. (4) in [S_1989]. const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double alphaA = atomA.GetNddoAlpha(this->theory); double alphaB = atomB.GetNddoAlpha(this->theory); double kA, lA, mA; double kB, lB, mB; double temp = 0.0; for(int i=0; i<4; i++){ kA = atomA.GetNddoParameterK(this->theory, i); lA = atomA.GetNddoParameterL(this->theory, i); mA = atomA.GetNddoParameterM(this->theory, i); kB = atomB.GetNddoParameterK(this->theory, i); lB = atomB.GetNddoParameterL(this->theory, i); mB = atomB.GetNddoParameterM(this->theory, i); temp += this->GetAdditionalDiatomCoreRepulsionTerm(kA, lA, mA, distance); temp += this->GetAdditionalDiatomCoreRepulsionTerm(kB, lB, mB, distance); } double additionalTerm = atomA.GetCoreCharge()*atomB.GetCoreCharge()*temp*ang2AU/distance; return mndoTerm + additionalTerm; } // First derivative of diatomic core repulsion energy. // This derivative is related to the coordinate of atomA. double Am1::GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, CartesianType axisA) const{ // MNDO term double mndoTerms = Mndo::GetDiatomCoreRepulsion1stDerivative(indexAtomA, indexAtomB, axisA); // additional term, first derivative of eq. (4) in [S_1989] double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double alphaA = atomA.GetNddoAlpha(this->theory); double alphaB = atomB.GetNddoAlpha(this->theory); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double dCartesian = (atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA]); double kA, lA, mA; double kB, lB, mB; double temp1 = 0.0; double temp2 = 0.0; for(int i=0; i<4; i++){ kA = atomA.GetNddoParameterK(this->theory, i); lA = atomA.GetNddoParameterL(this->theory, i); mA = atomA.GetNddoParameterM(this->theory, i); kB = atomB.GetNddoParameterK(this->theory, i); lB = atomB.GetNddoParameterL(this->theory, i); mB = atomB.GetNddoParameterM(this->theory, i); temp1 += this->GetAdditionalDiatomCoreRepulsionTerm(kA, lA, mA, distance); temp1 += this->GetAdditionalDiatomCoreRepulsionTerm(kB, lB, mB, distance); temp2 += this->GetAdditionalDiatomCoreRepulsionTerm1stDerivative(kA, lA, mA, distance); temp2 += this->GetAdditionalDiatomCoreRepulsionTerm1stDerivative(kB, lB, mB, distance); } double additionalTerm = 0.0; additionalTerm = -temp1/pow(distance,3.0) +temp2/pow(distance,2.0); additionalTerm *= dCartesian*atomA.GetCoreCharge()*atomB.GetCoreCharge()*ang2AU; return mndoTerms + additionalTerm; } // Second derivative of diatomic core repulsion energy. // Both derivatives are related to the coordinate of atomA. double Am1::GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, CartesianType axisA1, CartesianType axisA2) const{ // MNDO term double mndoTerm = Mndo::GetDiatomCoreRepulsion2ndDerivative(indexAtomA, indexAtomB, axisA1, axisA2); // additional term, first derivative of eq. (4) in [S_1989] double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double alphaA = atomA.GetNddoAlpha(this->theory); double alphaB = atomB.GetNddoAlpha(this->theory); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double kA, lA, mA; double kB, lB, mB; double temp1 = 0.0; double temp2 = 0.0; double temp3 = 0.0; for(int i=0; i<4; i++){ kA = atomA.GetNddoParameterK(this->theory, i); lA = atomA.GetNddoParameterL(this->theory, i); mA = atomA.GetNddoParameterM(this->theory, i); kB = atomB.GetNddoParameterK(this->theory, i); lB = atomB.GetNddoParameterL(this->theory, i); mB = atomB.GetNddoParameterM(this->theory, i); temp1 += this->GetAdditionalDiatomCoreRepulsionTerm(kA, lA, mA, distance); temp1 += this->GetAdditionalDiatomCoreRepulsionTerm(kB, lB, mB, distance); temp2 += this->GetAdditionalDiatomCoreRepulsionTerm1stDerivative(kA, lA, mA, distance); temp2 += this->GetAdditionalDiatomCoreRepulsionTerm1stDerivative(kB, lB, mB, distance); temp3 += this->GetAdditionalDiatomCoreRepulsionTerm2ndDerivative(kA, lA, mA, distance); temp3 += this->GetAdditionalDiatomCoreRepulsionTerm2ndDerivative(kB, lB, mB, distance); } double additionalTerm = 0.0; if(axisA1 != axisA2){ double dCartesian1 = (atomA.GetXyz()[axisA1] - atomB.GetXyz()[axisA1]); double dCartesian2 = (atomA.GetXyz()[axisA2] - atomB.GetXyz()[axisA2]); additionalTerm = 3.0*dCartesian1*dCartesian2*temp1/pow(distance,5.0) -3.0*dCartesian1*dCartesian2*temp2/pow(distance,4.0) +1.0*dCartesian1*dCartesian2*temp3/pow(distance,3.0); } else{ double dCartesian = (atomA.GetXyz()[axisA1] - atomB.GetXyz()[axisA1]); additionalTerm =-(1.0/pow(distance,3.0) - 3.0*pow(dCartesian,2.0)/pow(distance,5.0))*temp1 +(1.0/pow(distance,2.0) - 3.0*pow(dCartesian,2.0)/pow(distance,4.0))*temp2 +( pow(dCartesian,2.0)/pow(distance,3.0))*temp3; } additionalTerm *= atomA.GetCoreCharge()*atomB.GetCoreCharge()*ang2AU; return mndoTerm + additionalTerm; } void Am1::CalcSCFProperties(){ MolDS_cndo::Cndo2::CalcSCFProperties(); } void Am1::OutputSCFResults() const{ MolDS_cndo::Cndo2::OutputSCFResults(); } } molds/src/am1/Am1.h0000644000175000017500000000567012255563414012327 0ustar mbamba//************************************************************************// // 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_AM1 #define INCLUDED_AM1 namespace MolDS_am1{ /*** * Main References for AM1 are [DZHS_1985, DY_1990] */ class Am1 : public MolDS_mndo::Mndo{ public: Am1(); virtual ~Am1(); virtual void OutputSCFResults() const; protected: virtual void SetMessages(); virtual void SetEnableAtomTypes(); virtual void CalcSCFProperties(); virtual double GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const; virtual double GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA) const; virtual double GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; private: inline double GetAdditionalDiatomCoreRepulsionTerm (double k, double l, double m, double distance) const{ return k*exp(-l*pow(distance-m,2.0)); } inline double GetAdditionalDiatomCoreRepulsionTerm1stDerivative(double k, double l, double m, double distance) const{ return -2.0*l*(distance-m)*k*exp(-l*pow(distance-m,2.0)); } inline double GetAdditionalDiatomCoreRepulsionTerm2ndDerivative(double k, double l, double m, double distance) const{ return (-2.0*l + pow(2.0*l*(distance-m),2.0))*k*exp(-l*pow(distance-m,2.0)); } }; } #endif molds/src/am1/Am1D.h0000644000175000017500000000326112255563414012425 0ustar mbamba//************************************************************************// // 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_AM1D #define INCLUDED_AM1D namespace MolDS_am1{ /*** * Main References for AM1-D are [MH_2007, MMHBV_2007] */ class Am1D : public MolDS_am1::Am1{ public: Am1D(); virtual ~Am1D(); protected: virtual void SetMessages(); virtual void SetEnableAtomTypes(); private: }; } #endif molds/src/zindo/0000755000175000017500000000000012255563413012174 5ustar mbambamolds/src/zindo/ZindoS.cpp0000644000175000017500000060441212255563413014115 0ustar mbamba//************************************************************************// // Copyright (C) 2011-2013 Mikiya Fujii // // 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 #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"../base/containers/ThreadSafeQueue.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"../mpi/AsyncCommunicator.h" #include"../wrappers/Blas.h" #include"../wrappers/Lapack.h" #include"../base/MathUtilities.h" #include"../base/EularAngle.h" #include"../base/Parameters.h" #include"../base/RealSphericalHarmonicsIndex.h" #include"../base/atoms/Atom.h" #include"../base/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../base/loggers/DensityLogger.h" #include"../base/loggers/HoleDensityLogger.h" #include"../base/loggers/ParticleDensityLogger.h" #include"../cndo/Cndo2.h" #include"ZindoS.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_zindo{ /*** * Main Reference for Zindo is [RZ_1973] */ ZindoS::ZindoS() : MolDS_cndo::Cndo2(){ //protected variables and methods this->theory = ZINDOS; this->SetMessages(); this->SetEnableAtomTypes(); this->zMatrixForceElecStatesNum = 0; this->etaMatrixForceElecStatesNum = 0; this->zMatrixForce = NULL; this->etaMatrixForce = NULL; //private variables this->nishimotoMatagaMatrix = NULL; this->matrixForceElecStatesNum = 0; this->nishimotoMatagaParamA = 1.2; this->nishimotoMatagaParamB = 2.4; this->overlapAOsCorrectionSigma = 1.267; this->overlapAOsCorrectionPi = 0.585; //this->OutputLog("ZindoS created\n"); } ZindoS::~ZindoS(){ if(this->theory==ZINDOS){ MallocerFreer::GetInstance()->Free(&this->nishimotoMatagaMatrix, this->molecule->GetNumberAtoms(), OrbitalType_end, this->molecule->GetNumberAtoms(), OrbitalType_end); } MallocerFreer::GetInstance()->Free(&this->matrixCIS, this->matrixCISdimension, this->matrixCISdimension); MallocerFreer::GetInstance()->Free(&this->excitedEnergies, this->matrixCISdimension); MallocerFreer::GetInstance()->Free(&this->freeExcitonEnergiesCIS, this->matrixCISdimension); MallocerFreer::GetInstance()->Free(&this->matrixForce, this->matrixForceElecStatesNum, this->molecule->GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&this->zMatrixForce, this->zMatrixForceElecStatesNum, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(&this->etaMatrixForce, this->etaMatrixForceElecStatesNum, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); if(Parameters::GetInstance()->RequiresMullikenCIS()){ vector* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); MallocerFreer::GetInstance()->Free(&this->orbitalElectronPopulationCIS, elecStates->size(), this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(&this->atomicElectronPopulationCIS, elecStates->size(), this->molecule->GetNumberAtoms()); if(Parameters::GetInstance()->RequiresUnpairedPopCIS()){ MallocerFreer::GetInstance()->Free(&this->atomicUnpairedPopulationCIS, elecStates->size(), this->molecule->GetNumberAtoms()); } } //this->OutputLog("ZindoS deleted\n"); } void ZindoS::SetMolecule(Molecule* molecule){ Cndo2::SetMolecule(molecule); if(this->theory==ZINDOS){ MallocerFreer::GetInstance()->Malloc(&this->nishimotoMatagaMatrix, this->molecule->GetNumberAtoms(), OrbitalType_end, this->molecule->GetNumberAtoms(), OrbitalType_end); } } void ZindoS::SetMessages(){ this->errorMessageSCFNotConverged = "Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in zindo::ZindoS::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in zindo::ZindoS::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in zindo::ZindoS::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in zindo::ZindoS::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in zindo::ZindoS::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageNishimotoMataga = "Error in zindo::ZindoS::GetNishimotoMatagaTwoEleInt: Invalid orbitalType.\n"; this->errorMessageMolecularIntegralElement = "Error in zindo::ZindoS::GetMolecularIntegralElement: Non available orbital is contained.\n"; this->errorMessageGetDiatomCoreRepulsion2ndDerivativeNotImplemented = "Error in indo::ZindoS::GetDiatomCoreRepulsion2ndDerivative: Second derivative is not implemented for ZINDO/S.\n"; this->errorMessageCalcCISMatrix = "Error in zindo::ZindoS::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in zindo::ZindoS::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageDavidsonMaxIter = "Davidson loop reaches max_iter="; this->errorMessageDavidsonMaxDim = "Dimension of the expansion vectors reaches max_dim="; this->errorMessageElecState = "Electronic State = "; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in zindo::ZindoS::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in zindo::ZindoS::GetElectronicEnergy: excitedEnergies is NULL\n"; this->errorMessageCalcElectronicTransitionDipoleMomentBadState = "Error in zindo::ZindoS::CalcElectronicTransitionDipoleMoment: Bad eigen state is set to calculate the transition dipole moment. Note taht state=0 means the ground state and other state = i means the i-th excited state in below.\n"; this->errorMessageCalcFrequenciesNormalModesBadTheory = "Error in zindo::ZindoS::CalcFrequenciesNormalModesBadTheory: ZINDO/S is not supported for frequency (normal mode) analysis.\n"; this->errorMessageCalcZMatrixForceEtaNull = "Error in zindo::ZindoS::CalcZMatrixForce: Nndo::etaMatrixForce is NULL. Call Mndo::CalcEtaMatrixForce before calling Mndo::CalcZMatrixForce.\n"; this->messageSCFMetConvergence = "\n\n\n\t\tZINDO/S-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: ZINDO/S-SCF **********\n"; this->messageDoneSCF = "********** DONE: ZINDO/S-SCF **********\n\n\n"; this->messageStartCIS = "********** START: ZINDO/S-CIS **********\n"; this->messageDoneCIS = "********** DONE: ZINDO/S-CIS **********\n\n\n"; this->messageOmpElapsedTimeCalcCISMarix = "\tElapsed time(omp) for the calc. of the CIS matrix = "; this->messageOmpElapsedTimeCIS = "\tElapsed time(omp) for the CIS = "; this->messageStartCalcCISMatrix = "----------- START: Calculation of the CIS matrix -----------\n"; this->messageDoneCalcCISMatrix = "----------- DONE: Calculation of the CIS matrix -----------\n\n"; this->messageStartDirectCIS = "\t====== START: Direct-CIS =====\n\n"; this->messageDoneDirectCIS = "\t====== DONE: Direct-CIS =====\n\n\n"; this->messageStartDavidsonCIS = "\t====== START: Davidson-CIS =====\n"; this->messageDoneDavidsonCIS = "\t====== DONE: Davidson-CIS =====\n\n\n"; this->messageNumIterCIS = "\tDavidson iter="; this->messageResidualNorm = "-th excited: norm of the residual = "; this->messageDavidsonConverge = "\n\n\t\tDavidson for ZINDO/S-CIS met convergence criterion(^^b\n\n\n"; this->messageDavidsonReachCISMatrix = "\n\t\tDimension of the expansion vectors reaches to the dimension of the CIS-matrix.\n"; this->messageDavidsonGoToDirect = "\t\tHence, we go to the Direct-CIS.\n\n"; this->messageExcitedStatesEnergies = "\tExcitation energies:"; this->messageExcitedStatesEnergiesTitle = "\t\t\t\t| i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) |\n"; this->messageExcitonEnergiesCIS = "\tFree exciton (Ef) and exciton binding (Eb) energies:\n"; this->messageExcitonEnergiesShortCIS = "\tEf and Eb:"; this->messageExcitonEnergiesCISTitle = "\t\t\t| i-th | Ef[a.u.] | Ef[eV] | Eb[a.u.] | Eb[eV] |\n"; this->messageTotalDipoleMomentsTitle = "\t\t\t\t| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; this->messageTotalDipoleMoment = "Total dipole moment:"; this->messageElectronicDipoleMomentsTitle = "\t\t\t\t\t| i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; this->messageElectronicDipoleMoment = "Electronic dipole moment:"; this->messageTransitionDipoleMomentsTitle = "\t\t\t\t\t| from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; this->messageTransitionDipoleMoment = "Transition dipole moment:"; } void ZindoS::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } double ZindoS::GetFockDiagElement(const Atom& atomA, int indexAtomA, int mu, const Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ double value=0.0; int firstAOIndexA = atomA.GetFirstAOIndex(); value = atomA.GetCoreIntegral(atomA.GetValence(mu-firstAOIndexA), isGuess, this->theory); if(!isGuess){ double temp = 0.0; double coulomb = 0.0; double exchange = 0.0; int lammda = 0; int totalNumberAOs = molecule.GetTotalNumberAOs(); double orbitalElectronPopulationDiagPart[totalNumberAOs]; for(int i=0; iGetCoulombInt(orbitalMu, orbitalLam, atomA); exchange = this->GetExchangeInt(orbitalMu, orbitalLam, atomA); lammda = v + firstAOIndexA; temp += orbitalElectronPopulationDiagPart[lammda]*(coulomb - 0.5*exchange); } value += temp; temp = 0.0; int totalNumberAtoms = molecule.GetNumberAtoms(); for(int B=0; BnishimotoMatagaMatrix[indexAtomA][orbitalMu][B][orbitalSigma]; } temp -= atomB.GetCoreCharge() *this->nishimotoMatagaMatrix[indexAtomA][s][B][s]; } } value += temp; } return value; } double ZindoS::GetFockOffDiagElement(const Atom& atomA, const Atom& atomB, int indexAtomA, int indexAtomB, int mu, int nu, const Molecule& molecule, double const* const* gammaAB, double const* const* overlapAOs, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ double value = 0.0; OrbitalType orbitalMu = atomA.GetValence(mu-atomA.GetFirstAOIndex()); OrbitalType orbitalNu = atomB.GetValence(nu-atomB.GetFirstAOIndex()); double bondParameter = 0.5*(atomA.GetBondingParameter(this->theory, orbitalMu) +atomB.GetBondingParameter(this->theory, orbitalNu)); if(isGuess){ value = bondParameter*overlapAOs[mu][nu]; } else{ double coulomb = 0.0; double exchange = 0.0; if(indexAtomA == indexAtomB){ coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, atomA); exchange = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); value = (1.5*exchange - 0.5*coulomb)*orbitalElectronPopulation[mu][nu]; } else{ value = bondParameter*overlapAOs[mu][nu]; value -= 0.5*orbitalElectronPopulation[mu][nu] *this->nishimotoMatagaMatrix[indexAtomA][orbitalMu][indexAtomB][orbitalNu]; } } return value; } void ZindoS::CalcGammaAB(double** gammaAB, const Molecule& molecule) const{ // Do nothing; } // Apendix in [BZ_1972] // ZINDO Coulomb Interaction double ZindoS::GetCoulombInt(OrbitalType orbital1, OrbitalType orbital2, const Atom& atom) const{ double value=0.0; if( orbital1 == s && orbital2 == s){ value = atom.GetZindoF0ssLower(); } else if( orbital1 == s && ( orbital2 == px || orbital2 == py || orbital2 == pz )){ value = atom.GetZindoF0ssLower(); } else if( orbital2 == s && ( orbital1 == px || orbital1 == py || orbital1 == pz )){ value = atom.GetZindoF0ssLower(); } else if( (orbital1 == orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz )){ value = atom.GetZindoF0ssLower() +atom.GetZindoF2ppLower()*4.0; } else if( (orbital1 != orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz ) && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetZindoF0ssLower() -atom.GetZindoF2ppLower()*2.0; } // ToDo: There are bugs for d-orbitals. /* else if( orbital1 == s && ( orbital2 == dxy || orbital2 == dyz || orbital2 == dzz || orbital2 == dzx || orbital2 == dxxyy )){ value = atom.GetZindoF0sdLower(); } else if( orbital2 == s && ( orbital1 == dxy || orbital1 == dyz || orbital1 == dzz || orbital1 == dzx || orbital1 == dxxyy )){ value = atom.GetZindoF0sdLower(); } else if( orbital1 == dzz && (orbital2 == px || orbital2==py) ){ value = atom.GetZindoF0sdLower() -atom.GetZindoF2pdLower()*2.0; } else if( orbital2 == dzz && (orbital1 == px || orbital1==py) ){ value = atom.GetZindoF0sdLower() -atom.GetZindoF2pdLower()*2.0; } else if( (orbital1 == dzz && orbital2 == pz) || (orbital2 == dzz && orbital1 == pz) ){ value = atom.GetZindoF0sdLower() +atom.GetZindoF2pdLower()*4.0; } else if( (orbital1 == orbital2) && ( orbital1 == dxy || orbital1 == dyz || orbital1 == dzz || orbital1 == dzx || orbital1 == dxxyy )){ value = atom.GetZindoF0ddLower() +atom.GetZindoF2ddLower()*4.0 +atom.GetZindoF4ddLower()*36.0; } else if( (orbital1 == dxxyy && orbital2 == px) || (orbital2 == dxxyy && orbital1 == px) || (orbital1 == dxxyy && orbital2 == py) || (orbital2 == dxxyy && orbital1 == py) || (orbital1 == dxy && orbital2 == px) || (orbital2 == dxy && orbital1 == px) || (orbital1 == dxy && orbital2 == py) || (orbital2 == dxy && orbital1 == py) || (orbital1 == dzx && orbital2 == px) || (orbital2 == dzx && orbital1 == px) || (orbital1 == dzx && orbital2 == pz) || (orbital2 == dzx && orbital1 == pz) || (orbital1 == dyz && orbital2 == py) || (orbital2 == dyz && orbital1 == py) || (orbital1 == dyz && orbital2 == pz) || (orbital2 == dyz && orbital1 == pz) ){ value = atom.GetZindoF0sdLower() +atom.GetZindoF2pdLower()*2.0; } else if( (orbital1 == dxxyy && orbital2 == pz) || (orbital2 == dxxyy && orbital1 == pz) || (orbital1 == dxy && orbital2 == pz) || (orbital2 == dxy && orbital1 == pz) || (orbital1 == dzx && orbital2 == py) || (orbital2 == dzx && orbital1 == py) || (orbital1 == dyz && orbital2 == px) || (orbital2 == dyz && orbital1 == px) ){ value = atom.GetZindoF0sdLower() -atom.GetZindoF2pdLower()*4.0; } else if( (orbital1 == dxxyy && orbital2 == dzz) || (orbital2 == dxxyy && orbital1 == dzz) || (orbital1 == dxy && orbital2 == dzz) || (orbital2 == dxy && orbital1 == dzz) ){ value = atom.GetZindoF0ddLower() -atom.GetZindoF2ddLower()*4.0 +atom.GetZindoF4ddLower()*6.0; } else if( (orbital1 == dxy && orbital2 == dxxyy) || (orbital2 == dxy && orbital1 == dxxyy) ){ value = atom.GetZindoF0ddLower() +atom.GetZindoF2ddLower()*4.0 -atom.GetZindoF4ddLower()*34.0; } else if( (orbital1 == dzx && orbital2 == dzz) || (orbital2 == dzx && orbital1 == dzz) || (orbital1 == dyz && orbital2 == dzz) || (orbital2 == dyz && orbital1 == dzz) ){ value = atom.GetZindoF0ddLower() +atom.GetZindoF2ddLower()*2.0 -atom.GetZindoF4ddLower()*24.0; } else if( (orbital1 == dzx && orbital2 == dxxyy) || (orbital2 == dzx && orbital1 == dxxyy) || (orbital1 == dzx && orbital2 == dxy) || (orbital2 == dzx && orbital1 == dxy) || (orbital1 == dyz && orbital2 == dxxyy) || (orbital2 == dyz && orbital1 == dxxyy) || (orbital1 == dyz && orbital2 == dxy) || (orbital2 == dyz && orbital1 == dxy) || (orbital1 == dyz && orbital2 == dzx) || (orbital2 == dyz && orbital1 == dzx) ){ value = atom.GetZindoF0ddLower() -atom.GetZindoF2ddLower()*2.0 -atom.GetZindoF4ddLower()*4.0; } */ else{ stringstream ss; ss << this->errorMessageCoulombInt; ss << this->errorMessageAtomType << AtomTypeStr(atom.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital1) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n"; throw MolDSException(ss.str()); } return value; } // Apendix in [BZ_1972] // ZINDO Exchange Interaction double ZindoS::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, const Atom& atom) const{ double value=0.0; if( orbital1 == orbital2){ value = this->GetCoulombInt(orbital1, orbital2, atom); } else if( orbital1 == s && (orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetZindoG1spLower(); } else if( orbital2 == s && (orbital1 == px || orbital1 == py || orbital1 == pz ) ){ value = atom.GetZindoG1spLower(); } else if( (orbital1 != orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz ) && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetZindoF2ppLower()*3.0; } // ToDo: There are bugs for d-orbitals. /* else if( (orbital1 == s) && (orbital2 == dxy || orbital2 == dyz || orbital2 == dzz || orbital2 == dzx || orbital2 == dxxyy ) ){ value = atom->GetZindoG2sdLower(); } else if( (orbital2 == s) && (orbital1 == dxy || orbital1 == dyz || orbital1 == dzz || orbital1 == dzx || orbital1 == dxxyy ) ){ value = atom->GetZindoG2sdLower(); } else if( (orbital1 == px && orbital2 == dzz) || (orbital2 == px && orbital1 == dzz) || (orbital1 == py && orbital2 == dzz) || (orbital2 == py && orbital1 == dzz) ){ value = atom->GetZindoG1pdLower() +atom->GetZindoG3pdLower()*18.0; } else if( (orbital1 == px && orbital2 == dxxyy) || (orbital2 == px && orbital1 == dxxyy) || (orbital1 == px && orbital2 == dxy) || (orbital2 == px && orbital1 == dxy) || (orbital1 == px && orbital2 == dzx) || (orbital2 == px && orbital1 == dzx) || (orbital1 == py && orbital2 == dxxyy) || (orbital2 == py && orbital1 == dxxyy) || (orbital1 == py && orbital2 == dxy) || (orbital2 == py && orbital1 == dxy) || (orbital1 == py && orbital2 == dyz) || (orbital2 == py && orbital1 == dyz) || (orbital1 == pz && orbital2 == dzx) || (orbital2 == pz && orbital1 == dzx) || (orbital1 == pz && orbital2 == dyz) || (orbital2 == pz && orbital1 == dyz) ){ value = atom->GetZindoG1pdLower()*3.0 +atom->GetZindoG3pdLower()*24.0; } else if( (orbital1 == px && orbital2 == dyz) || (orbital2 == px && orbital1 == dyz) || (orbital1 == py && orbital2 == dzx) || (orbital2 == py && orbital1 == dzx) || (orbital1 == pz && orbital2 == dxxyy) || (orbital2 == pz && orbital1 == dxxyy) || (orbital1 == pz && orbital2 == dxy) || (orbital2 == pz && orbital1 == dxy) ){ value = atom->GetZindoG3pdLower()*15.0; } else if( (orbital1 == pz && orbital2 == dzz) || (orbital2 == pz && orbital1 == dzz) ){ value = atom->GetZindoG1pdLower()*4.0 +atom->GetZindoG3pdLower()*27.0; } else if( (orbital1 == dzz && orbital2 == dxxyy) || (orbital2 == dzz && orbital1 == dxxyy) || (orbital1 == dzz && orbital2 == dxy) || (orbital2 == dzz && orbital1 == dxy) ){ value = atom->GetZindoF2ddLower()*4.0 +atom->GetZindoF4ddLower()*15.0; } else if( (orbital1 == dzz && orbital2 == dzx) || (orbital2 == dzz && orbital1 == dzx) || (orbital1 == dzz && orbital2 == dyz) || (orbital2 == dzz && orbital1 == dyz) ){ value = atom->GetZindoF2ddLower() +atom->GetZindoF4ddLower()*30.0; } else if( (orbital1 == dxxyy && orbital2 == dxy) || (orbital2 == dxxyy && orbital1 == dxy) ){ value = atom->GetZindoF4ddLower()*35.0; } else if( (orbital1 == dxxyy && orbital2 == dzx) || (orbital2 == dxxyy && orbital1 == dzx) || (orbital1 == dxxyy && orbital2 == dyz) || (orbital2 == dxxyy && orbital1 == dyz) || (orbital1 == dxy && orbital2 == dzx) || (orbital2 == dxy && orbital1 == dzx) || (orbital1 == dxy && orbital2 == dyz) || (orbital2 == dxy && orbital1 == dyz) || (orbital1 == dzx && orbital2 == dyz) || (orbital2 == dzx && orbital1 == dyz) ){ value = atom->GetZindoF2ddLower()*3.0 +atom->GetZindoF4ddLower()*20.0; } */ else{ stringstream ss; ss << this->errorMessageExchangeInt; ss << this->errorMessageAtomType << AtomTypeStr(atom.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital1) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n"; throw MolDSException(ss.str()); } return value; } void ZindoS::CalcTwoElecsTwoCores(double****** twoElecsTwoAtomCores, double****** twoElecsAtomEpcCores, const Molecule& molecule) const{ this->CalcNishimotoMatagaMatrix(this->nishimotoMatagaMatrix, molecule); } // ref. [MN_1957] and (5a) in [AEZ_1986] double ZindoS::GetNishimotoMatagaTwoEleInt(const Atom& atomA, OrbitalType orbitalA, const Atom& atomB, OrbitalType orbitalB) const{ double r = this->molecule->GetDistanceAtoms(atomA, atomB); return this->GetNishimotoMatagaTwoEleInt(atomA, orbitalA, atomB, orbitalB,r); } // ref. [MN_1957] and (5a) in [AEZ_1986] double ZindoS::GetNishimotoMatagaTwoEleInt(const Atom& atomA, OrbitalType orbitalA, const Atom& atomB, OrbitalType orbitalB, const double rAB) const{ double gammaAA; if(orbitalA == s || orbitalA == px || orbitalA == py || orbitalA == pz ){ gammaAA = atomA.GetZindoF0ss(); } /* else if(orbitalA == dxy || orbitalA == dyz || orbitalA == dzz || orbitalA == dzx || orbitalA == dxxyy ){ gammaAA = atomA->GetZindoF0dd(); } */ else{ stringstream ss; ss << this->errorMessageNishimotoMataga; ss << this->errorMessageAtomType << AtomTypeStr(atomA.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalA) << "\n"; throw MolDSException(ss.str()); } double gammaBB; if(orbitalB == s || orbitalB == px || orbitalB == py || orbitalB == pz ){ gammaBB = atomB.GetZindoF0ss(); } /* else if(orbitalB == dxy || orbitalB == dyz || orbitalB == dzz || orbitalB == dzx || orbitalB == dxxyy ){ gammaBB = atomB->GetZindoF0dd(); } */ else{ stringstream ss; ss << this->errorMessageNishimotoMataga; ss << this->errorMessageAtomType << AtomTypeStr(atomB.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalB) << "\n"; throw MolDSException(ss.str()); } double gamma=gammaAA+gammaBB; return this->nishimotoMatagaParamA/( rAB+this->nishimotoMatagaParamB/gamma ); } // First derivative of Nishimoto-Mataga related to the coordinate of atom A. // For Nishimoto-Mataga, See ZindoS::GetNishimotoMatagaTwoEleInt // or ref. [MN_1957] and (5a) in [AEZ_1986] double ZindoS::GetNishimotoMatagaTwoEleInt1stDerivative(const Atom& atomA, OrbitalType orbitalA, const Atom& atomB, OrbitalType orbitalB, CartesianType axisA) const{ double r = this->molecule->GetDistanceAtoms(atomA, atomB); return this->GetNishimotoMatagaTwoEleInt1stDerivative(atomA, orbitalA, atomB, orbitalB, r, axisA); } // First derivative of Nishimoto-Mataga related to the coordinate of atom A. // For Nishimoto-Mataga, See ZindoS::GetNishimotoMatagaTwoEleInt // or ref. [MN_1957] and (5a) in [AEZ_1986] double ZindoS::GetNishimotoMatagaTwoEleInt1stDerivative(const Atom& atomA, OrbitalType orbitalA, const Atom& atomB, OrbitalType orbitalB, const double rAB, CartesianType axisA) const{ double gammaAA; if(orbitalA == s || orbitalA == px || orbitalA == py || orbitalA == pz ){ gammaAA = atomA.GetZindoF0ss(); } /* else if(orbitalA == dxy || orbitalA == dyz || orbitalA == dzz || orbitalA == dzx || orbitalA == dxxyy ){ gammaAA = atomA.GetZindoF0dd(); } */ else{ stringstream ss; ss << this->errorMessageNishimotoMataga; ss << this->errorMessageAtomType << AtomTypeStr(atomA.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalA) << "\n"; throw MolDSException(ss.str()); } double gammaBB; if(orbitalB == s || orbitalB == px || orbitalB == py || orbitalB == pz ){ gammaBB = atomB.GetZindoF0ss(); } /* else if(orbitalB == dxy || orbitalB == dyz || orbitalB == dzz || orbitalB == dzx || orbitalB == dxxyy ){ gammaBB = atomB.GetZindoF0dd(); } */ else{ stringstream ss; ss << this->errorMessageNishimotoMataga; ss << this->errorMessageAtomType << AtomTypeStr(atomB.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalB) << "\n"; throw MolDSException(ss.str()); } double dCartesian = atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA]; double value = -1.0*dCartesian/rAB; value *= this->nishimotoMatagaParamA; value *= pow( rAB+this->nishimotoMatagaParamB/(gammaAA+gammaBB) ,-2.0); return value; } void ZindoS::CalcNishimotoMatagaMatrix(double**** nishimotoMatagaMatrix, const Molecule& molecule) const{ int totalNumberAtoms = molecule.GetNumberAtoms(); stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int A=0; AGetNishimotoMatagaTwoEleInt(atomA, orbitalMu, atomB, orbitalNu, rAB); if(A!=B){ nishimotoMatagaMatrix[B][orbitalNu][A][orbitalMu] = nishimotoMatagaMatrix[A][orbitalMu][B][orbitalNu]; } } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } void ZindoS::CalcDiatomicOverlapAOsInDiatomicFrame(double** diatomicOverlapAOs, const Atom& atomA, const Atom& atomB) const{ MolDS_cndo::Cndo2::CalcDiatomicOverlapAOsInDiatomicFrame(diatomicOverlapAOs, atomA, atomB); // see (4f) in [AEZ_1986] diatomicOverlapAOs[pz][pz] *= this->overlapAOsCorrectionSigma; diatomicOverlapAOs[py][py] *= this->overlapAOsCorrectionPi; diatomicOverlapAOs[px][px] *= this->overlapAOsCorrectionPi; for(int i=0;iOutputLog(boost::format("diatomicOverlapAOs[%d][%d]=%lf\n") % i % j % diatomicOverlapAOs[i][j]); } } } // First derivative of (B.40) in J. A. Pople book with bond correction. void ZindoS::CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(double** diatomicOverlapAOsDeri, const Atom& atomA, const Atom& atomB) const{ MolDS_cndo::Cndo2::CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(diatomicOverlapAOsDeri,atomA, atomB); // see (4f) in [AEZ_1986] like as overlapAOs integlral diatomicOverlapAOsDeri[pz][pz] *= this->overlapAOsCorrectionSigma; diatomicOverlapAOsDeri[py][py] *= this->overlapAOsCorrectionPi; diatomicOverlapAOsDeri[px][px] *= this->overlapAOsCorrectionPi; } // Second derivative of (B.40) in J. A. Pople book with bond correction. void ZindoS::CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(double** diatomicOverlapAOs2ndDeri, const Atom& atomA, const Atom& atomB) const{ MolDS_cndo::Cndo2::CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame( diatomicOverlapAOs2ndDeri,atomA, atomB); // see (4f) in [AEZ_1986] like as overlapAOs integlral diatomicOverlapAOs2ndDeri[pz][pz] *= this->overlapAOsCorrectionSigma; diatomicOverlapAOs2ndDeri[py][py] *= this->overlapAOsCorrectionPi; diatomicOverlapAOs2ndDeri[px][px] *= this->overlapAOsCorrectionPi; } // calculate OverlapSingletSDs matrix between different electronic-structure, S^{SSD}_{ij}. // i and j are singlet SDs belonging to left and right hand side electronic-structures, respectively. // The index i=0 means the Hartree-Fock state. // This overlapSingletSDs are calculated from overlapMOs. // Note that rhs-electronic-structure is this electronic-structure // and lhs-electronic-structure is another electronic-structure. void ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, double const* const* overlapMOs) const{ int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; MallocerFreer::GetInstance()->Initialize(overlapSingletSDs, this->matrixCISdimension, this->matrixCISdimension); double** tmpMatrix1=NULL; double** tmpMatrix2=NULL; double** tmpMatrix3=NULL; double sqrtGroundStateOverlap; try{ MallocerFreer::GetInstance()->Malloc(&tmpMatrix1, numberOcc, numberOcc); MallocerFreer::GetInstance()->Malloc(&tmpMatrix2, numberOcc, numberOcc); MallocerFreer::GetInstance()->Malloc(&tmpMatrix3, numberOcc, numberOcc); // between ground state for(int i=0; imatrixCISdimension; k++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, k); int moA = this->GetActiveVirIndex(*this->molecule, k); for(int l=0; lmatrixCISdimension; l++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moJ = this->GetActiveOccIndex(*this->molecule, l); int moB = this->GetActiveVirIndex(*this->molecule, l); for(int i=0; iFree(&tmpMatrix1, numberOcc, numberOcc); MallocerFreer::GetInstance()->Free(&tmpMatrix2, numberOcc, numberOcc); MallocerFreer::GetInstance()->Free(&tmpMatrix3, numberOcc, numberOcc); throw ex; } MallocerFreer::GetInstance()->Free(&tmpMatrix1, numberOcc, numberOcc); MallocerFreer::GetInstance()->Free(&tmpMatrix2, numberOcc, numberOcc); MallocerFreer::GetInstance()->Free(&tmpMatrix3, numberOcc, numberOcc); } // calculate overlapESs (ES means eigenstate) matrix between different electronic-structure, S^{ES}_{ij}. // i and j are singlet SDs belonging to left and right hand side electronic-structures, respectively. // The index i=0 means the ground state. // This overlapESs is calculated from the overlapsingletSDs. // Note that rhs-electronic-structure is this electronic-structure // and lhs-electronic-structure is another electronic-structure. void ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, double const* const* overlapSingletSDs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const{ const ElectronicStructure* rhsElectronicStructure = this; double const* const* rhsMatrixCIS = this->matrixCIS; double const* const* lhsMatrixCIS = lhsElectronicStructure.GetMatrixCIS(); int dimOverlapSingletSDs = this->matrixCISdimension + 1; int dimOverlapESs = Parameters::GetInstance()->GetNumberElectronicStatesNASCO(); int groundstate = 0; MallocerFreer::GetInstance()->Initialize(overlapESs, dimOverlapESs, dimOverlapESs); // extended CIS matrix includes groundstate althoug matrixCIS does not include groundstate. double** lhsExtendedMatrixCIS=NULL; double** rhsExtendedMatrixCIS=NULL; double** tmpMatrix=NULL; try{ MallocerFreer::GetInstance()->Malloc(&lhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs); MallocerFreer::GetInstance()->Malloc(&rhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs); MallocerFreer::GetInstance()->Malloc(&tmpMatrix, dimOverlapSingletSDs, dimOverlapESs); lhsExtendedMatrixCIS[groundstate][groundstate] = 1.0; rhsExtendedMatrixCIS[groundstate][groundstate] = 1.0; for(int i=1; iDgemm(isColumnMajorOverlapSingletSDs, isColumnMajorRhsMatrixCIS, dimOverlapSingletSDs, dimOverlapESs, dimOverlapSingletSDs, alpha, overlapSingletSDs, rhsExtendedMatrixCIS, beta, tmpMatrix); MolDS_wrappers::Blas::GetInstance()->Dgemm(dimOverlapESs, dimOverlapESs, dimOverlapSingletSDs, lhsExtendedMatrixCIS, tmpMatrix, overlapESs); } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&lhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs); MallocerFreer::GetInstance()->Free(&rhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs); MallocerFreer::GetInstance()->Free(&tmpMatrix, dimOverlapSingletSDs, dimOverlapESs); throw ex; } MallocerFreer::GetInstance()->Free(&lhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs); MallocerFreer::GetInstance()->Free(&rhsExtendedMatrixCIS, dimOverlapSingletSDs, dimOverlapSingletSDs); MallocerFreer::GetInstance()->Free(&tmpMatrix, dimOverlapSingletSDs, dimOverlapESs); } // The order of moI, moJ, moK, moL is consistent with Eq. (9) in [RZ_1973] double ZindoS::GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const{ double value = 0.0; double gamma; double exchange; double coulomb; for(int A=0; AnishimotoMatagaMatrix[A][orbitalMu][B][orbitalNu]; value += gamma *fockMatrix[moI][mu] *fockMatrix[moJ][mu] *fockMatrix[moK][nu] *fockMatrix[moL][nu]; value += gamma *fockMatrix[moI][nu] *fockMatrix[moJ][nu] *fockMatrix[moK][mu] *fockMatrix[moL][mu]; } else{ gamma = atomA.GetZindoF0ss(); value += gamma *fockMatrix[moI][mu] *fockMatrix[moJ][mu] *fockMatrix[moK][nu] *fockMatrix[moL][nu]; } } } // Aditional term for INDO or ZIND/S, see Eq. (10) in [RZ_1973] for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); if(mu!=nu){ exchange = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); value += exchange *fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][nu] *fockMatrix[moL][mu]; value += exchange *fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][mu] *fockMatrix[moL][nu]; } coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, atomA); if( (orbitalMu == s || orbitalMu == px || orbitalMu == py || orbitalMu == pz) && (orbitalNu == s || orbitalNu == px || orbitalNu == py || orbitalNu == pz) ){ gamma = atomA.GetZindoF0ss(); } else{ stringstream ss; ss << this->errorMessageMolecularIntegralElement; ss << this->errorMessageAtomType << AtomTypeStr(atomA.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalMu) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalNu) << "\n"; throw MolDSException(ss.str()); } value += (coulomb-gamma) *fockMatrix[moI][mu] *fockMatrix[moJ][mu] *fockMatrix[moK][nu] *fockMatrix[moL][nu]; } } } return value; } void ZindoS::DoCIS(){ this->OutputLog(this->messageStartCIS); double ompStartTime = omp_get_wtime(); int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); // malloc or initialize CIS matrix if(this->matrixCIS == NULL){ this->matrixCISdimension = numberActiveOcc*numberActiveVir; MallocerFreer::GetInstance()->Malloc(&this->matrixCIS, this->matrixCISdimension, this->matrixCISdimension); } else{ MallocerFreer::GetInstance()->Initialize(this->matrixCIS, this->matrixCISdimension, this->matrixCISdimension); } // malloc or initialize CIS eigen vector if(this->excitedEnergies == NULL){ MallocerFreer::GetInstance()->Malloc(&this->excitedEnergies, this->matrixCISdimension); } else{ MallocerFreer::GetInstance()->Initialize(this->excitedEnergies, this->matrixCISdimension); } // calculate CIS matrix this->CalcCISMatrix(matrixCIS); // calculate excited energies if(Parameters::GetInstance()->IsDavidsonCIS()){ this->DoCISDavidson(); } else{ this->DoCISDirect(); } this->CalcCISProperties(); this->OutputCISResults(); double ompEndTime = omp_get_wtime(); this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeCIS.c_str() % (ompEndTime - ompStartTime) % this->messageUnitSec.c_str() % this->messageDoneCIS.c_str() ); } void ZindoS::CalcCISProperties(){ //calculate dipole moments and transitiondipolemoment { int totalNumberAOs = this->molecule->GetTotalNumberAOs(); int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); double*** dipoleMOs = NULL; double** overlapMOs = NULL; double** tmpMatrixBC = NULL; try{ MallocerFreer::GetInstance()->Malloc(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Malloc(&overlapMOs, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Malloc(&tmpMatrixBC, totalNumberAOs, totalNumberAOs); double alpha=1.0; double beta =0.0; //double ompStartTime = omp_get_wtime(); MolDS_wrappers::Blas::GetInstance()->Dgemmm(false, false, true, totalNumberAOs, totalNumberAOs, totalNumberAOs, totalNumberAOs, alpha, this->fockMatrix, this->cartesianMatrix[XAxis], this->fockMatrix, beta, dipoleMOs[XAxis], tmpMatrixBC); MolDS_wrappers::Blas::GetInstance()->Dgemmm(false, false, true, totalNumberAOs, totalNumberAOs, totalNumberAOs, totalNumberAOs, alpha, this->fockMatrix, this->cartesianMatrix[YAxis], this->fockMatrix, beta, dipoleMOs[YAxis], tmpMatrixBC); MolDS_wrappers::Blas::GetInstance()->Dgemmm(false, false, true, totalNumberAOs, totalNumberAOs, totalNumberAOs, totalNumberAOs, alpha, this->fockMatrix, this->cartesianMatrix[ZAxis], this->fockMatrix, beta, dipoleMOs[ZAxis], tmpMatrixBC); double const* centerOfDipole = this->molecule->GetXyzCOC(); // set orign of dipole MolDS_wrappers::Blas::GetInstance()->Dgemmm(false, false, true, totalNumberAOs, totalNumberAOs, totalNumberAOs, totalNumberAOs, alpha, this->fockMatrix, this->overlapAOs, this->fockMatrix, beta, overlapMOs, tmpMatrixBC); MolDS_wrappers::Blas::GetInstance()->Daxpy(totalNumberAOs*totalNumberAOs, -centerOfDipole[XAxis], &overlapMOs[0][0], &dipoleMOs[XAxis][0][0]); MolDS_wrappers::Blas::GetInstance()->Daxpy(totalNumberAOs*totalNumberAOs, -centerOfDipole[YAxis], &overlapMOs[0][0], &dipoleMOs[YAxis][0][0]); MolDS_wrappers::Blas::GetInstance()->Daxpy(totalNumberAOs*totalNumberAOs, -centerOfDipole[ZAxis], &overlapMOs[0][0], &dipoleMOs[ZAxis][0][0]); // dipole moments of excited states //this->CalcElectronicDipoleMomentsExcitedStates(this->electronicTransitionDipoleMoments, // this->fockMatrix, // this->matrixCIS, // this->cartesianMatrix, // *this->molecule, // this->orbitalElectronPopulation, // this->overlapAOs); int groundState = 0; for(int k=0; kGetNumberExcitedStatesCIS(); k++){ int excitedState = k+1; // (k+1)-th excited state if(excitedState%mpiSize != mpiRank){continue;} this->electronicTransitionDipoleMoments[excitedState][excitedState][XAxis] = this->electronicTransitionDipoleMoments[groundState][groundState][XAxis]; this->electronicTransitionDipoleMoments[excitedState][excitedState][YAxis] = this->electronicTransitionDipoleMoments[groundState][groundState][YAxis]; this->electronicTransitionDipoleMoments[excitedState][excitedState][ZAxis] = this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis]; double tmpX=0.0, tmpY=0.0, tmpZ=0.0; #pragma omp parallel for reduction(+:tmpX,tmpY,tmpZ) schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=0; lmatrixCISdimension; l++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, l); int moA = this->GetActiveVirIndex(*this->molecule, l); double temp = matrixCIS[k][l]*matrixCIS[k][l]; tmpX += temp*(-dipoleMOs[XAxis][moI][moI]+dipoleMOs[XAxis][moA][moA]); tmpY += temp*(-dipoleMOs[YAxis][moI][moI]+dipoleMOs[YAxis][moA][moA]); tmpZ += temp*(-dipoleMOs[ZAxis][moI][moI]+dipoleMOs[ZAxis][moA][moA]); } this->electronicTransitionDipoleMoments[excitedState][excitedState][XAxis] += tmpX; this->electronicTransitionDipoleMoments[excitedState][excitedState][YAxis] += tmpY; this->electronicTransitionDipoleMoments[excitedState][excitedState][ZAxis] += tmpZ; } // transition dipole moment //this->CalcElectronicTransitionDipoleMoments(this->electronicTransitionDipoleMoments, // this->fockMatrix, // this->matrixCIS, // this->cartesianMatrix, // *this->molecule, // this->orbitalElectronPopulation, // this->overlapAOs); for(int k=0; kGetNumberExcitedStatesCIS(); k++){ int excitedState = k+1; // (k+1)-th excited state if(excitedState%mpiSize != mpiRank){continue;} this->electronicTransitionDipoleMoments[excitedState][groundState][XAxis] = 0.0; this->electronicTransitionDipoleMoments[excitedState][groundState][YAxis] = 0.0; this->electronicTransitionDipoleMoments[excitedState][groundState][ZAxis] = 0.0; double tmpX=0.0, tmpY=0.0, tmpZ=0.0; #pragma omp parallel for reduction(+:tmpX,tmpY,tmpZ) schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=0; lmatrixCISdimension; l++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, l); int moA = this->GetActiveVirIndex(*this->molecule, l); //double temp = matrixCIS[k][l]*matrixCIS[k][l]; double tmp = this->matrixCIS[k][l]*sqrt(2.0); tmpX += tmp*dipoleMOs[XAxis][moA][moI]; tmpY += tmp*dipoleMOs[YAxis][moA][moI]; tmpZ += tmp*dipoleMOs[ZAxis][moA][moI]; } this->electronicTransitionDipoleMoments[excitedState][groundState][XAxis] += tmpX; this->electronicTransitionDipoleMoments[excitedState][groundState][YAxis] += tmpY; this->electronicTransitionDipoleMoments[excitedState][groundState][ZAxis] += tmpZ; } if(Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){ for(int k=0; kGetNumberExcitedStatesCIS(); k++){ int departureExcitedState = k+1; // (k+1)-th excited state for(int l=k+1; lGetNumberExcitedStatesCIS(); l++){ int destinationExcitedState = l+1; // (l+1)-th excited state if(destinationExcitedState%mpiSize != mpiRank){continue;} this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][XAxis] = 0.0; this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][YAxis] = 0.0; this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][ZAxis] = 0.0; double tmpX=0.0, tmpY=0.0, tmpZ=0.0; #pragma omp parallel for reduction(+:tmpX,tmpY,tmpZ) schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=0; lmatrixCISdimension; l++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, l); int moA = this->GetActiveVirIndex(*this->molecule, l); double tmp = matrixCIS[departureExcitedState-1][l]*matrixCIS[destinationExcitedState-1][l]; tmpX += tmp*(-dipoleMOs[XAxis][moI][moI]+dipoleMOs[XAxis][moA][moA]); tmpY += tmp*(-dipoleMOs[YAxis][moI][moI]+dipoleMOs[YAxis][moA][moA]); tmpZ += tmp*(-dipoleMOs[ZAxis][moI][moI]+dipoleMOs[ZAxis][moA][moA]); } this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][XAxis] += tmpX; this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][YAxis] += tmpY; this->electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState][ZAxis] += tmpZ; } } } } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(&overlapMOs, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, totalNumberAOs, totalNumberAOs); throw ex; } MallocerFreer::GetInstance()->Free(&dipoleMOs, CartesianType_end, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(&overlapMOs, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, totalNumberAOs, totalNumberAOs); // communication to collect all matrix data on head-rank int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); int numTransported = (Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1)*CartesianType_end; if(mpiRank == mpiHeadRank){ // receive the matrix data from other ranks for(int k=0; kGetNumberExcitedStatesCIS()+1; k++){ if(k%mpiSize == mpiHeadRank){continue;} int source = k%mpiSize; int tag = k; MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); } } else{ // send the matrix data to head-rank for(int k=0; kGetNumberExcitedStatesCIS()+1; k++){ if(k%mpiSize != mpiRank){continue;} int dest = mpiHeadRank; int tag = k; MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, &this->electronicTransitionDipoleMoments[k][0][0], numTransported); } } // right upper part of the matrix is copied from left lower part. if(mpiRank == mpiHeadRank && Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){ for(int k=0; kGetNumberExcitedStatesCIS()+1; k++){ for(int l=k+1; lGetNumberExcitedStatesCIS()+1; l++){ for(int axis=0; axiselectronicTransitionDipoleMoments[k][l][axis] = this->electronicTransitionDipoleMoments[l][k][axis]; } } } } // broadcast all matrix data to all ranks numTransported *= (Parameters::GetInstance()->GetNumberExcitedStatesCIS()+1); int root=mpiHeadRank; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&this->electronicTransitionDipoleMoments[0][0][0], numTransported, root); }// end of "calculate dipole moments and transitiondipolemoment" // free exciton energies this->CalcFreeExcitonEnergies(&this->freeExcitonEnergiesCIS, *this->molecule, this->energiesMO, this->matrixCIS, this->matrixCISdimension); // orbital electron population this->CalcOrbitalElectronPopulationCIS(&this->orbitalElectronPopulationCIS, this->orbitalElectronPopulation, *this->molecule, this->fockMatrix, this->matrixCIS); // atomic electron population this->CalcAtomicElectronPopulationCIS(&this->atomicElectronPopulationCIS, this->orbitalElectronPopulationCIS, *this->molecule); // atomic unpaired electron population this->CalcAtomicUnpairedPopulationCIS(&this->atomicUnpairedPopulationCIS, this->orbitalElectronPopulationCIS, *this->molecule); } void ZindoS::CalcElectronicDipoleMomentsExcitedStates(double*** electronicTransitionDipoleMoments, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs) const{ int groundState = 0; // dipole moment of excited states for(int k=0; kGetNumberExcitedStatesCIS(); k++){ int excitedState = k+1; // (k+1)-th excited state this->CalcElectronicTransitionDipoleMoment(electronicTransitionDipoleMoments[excitedState][excitedState], excitedState, excitedState, fockMatrix, matrixCIS, cartesianMatrix, molecule, orbitalElectronPopulation, overlapAOs, electronicTransitionDipoleMoments[groundState][groundState]); } } void ZindoS::CalcElectronicTransitionDipoleMoments(double*** electronicTransitionDipoleMoments, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs) const{ int groundState = 0; // transition dipole moments from ground state to excited states for(int k=0; kGetNumberExcitedStatesCIS(); k++){ int excitedState = k+1; // (k+1)-th excited state this->CalcElectronicTransitionDipoleMoment(electronicTransitionDipoleMoments[excitedState][groundState], excitedState, groundState, fockMatrix, matrixCIS, cartesianMatrix, molecule, orbitalElectronPopulation, overlapAOs, electronicTransitionDipoleMoments[groundState][groundState]); } if(Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){ // transition dipole moments between excited states for(int k=0; kGetNumberExcitedStatesCIS(); k++){ int departureExcitedState = k+1; // (k+1)-th excited state for(int l=k+1; lGetNumberExcitedStatesCIS(); l++){ int destinationExcitedState = l+1; // (l+1)-th excited state this->CalcElectronicTransitionDipoleMoment(electronicTransitionDipoleMoments[destinationExcitedState][departureExcitedState], destinationExcitedState, departureExcitedState, fockMatrix, matrixCIS, cartesianMatrix, molecule, orbitalElectronPopulation, overlapAOs, electronicTransitionDipoleMoments[groundState][groundState]); } } for(int k=0; kGetNumberExcitedStatesCIS()+1; k++){ for(int l=k+1; lGetNumberExcitedStatesCIS()+1; l++){ for(int axis=0; axisGetNumberExcitedStatesCIS() < from || Parameters::GetInstance()->GetNumberExcitedStatesCIS() < to ){ stringstream ss; ss << this->errorMessageCalcElectronicTransitionDipoleMomentBadState; ss << this->errorMessageFromState << from << endl; ss << this->errorMessageToState << to << endl; throw MolDSException(ss.str()); } if(from != to){ if(from != groundState && to != groundState){ // transition dipole moment between different excited states #pragma omp parallel for reduction(+:valueX,valueY,valueZ) schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=0; lmatrixCISdimension; l++){ try{ double temp = 0.0; double tempX = 0.0; double tempY = 0.0; double tempZ = 0.0; // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(molecule, l); int moA = this->GetActiveVirIndex(molecule, l); for(int mu=0; mumatrixCISdimension; l++){ try{ double temp = 0.0; double tempX = 0.0; double tempY = 0.0; double tempZ = 0.0; // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(molecule, l); int moA = this->GetActiveVirIndex(molecule, l); for(int mu=0; mumatrixCIS[to-1][l]*sqrt(2.0); valueX += temp*tempX; valueY += temp*tempY; valueZ += temp*tempZ; } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } transitionDipoleMoment[XAxis] = valueX; transitionDipoleMoment[YAxis] = valueY; transitionDipoleMoment[ZAxis] = valueZ; } else if(from != groundState && to == groundState){ // transition dipole moment from the excited to ground states #pragma omp parallel for reduction(+:valueX,valueY,valueZ) schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=0; lmatrixCISdimension; l++){ try{ double temp = 0.0; double tempX = 0.0; double tempY = 0.0; double tempZ = 0.0; // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(molecule, l); int moA = this->GetActiveVirIndex(molecule, l); for(int mu=0; mumatrixCISdimension; l++){ try{ double temp = 0.0; double tempX = 0.0; double tempY = 0.0; double tempZ = 0.0; // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(molecule, l); int moA = this->GetActiveVirIndex(molecule, l); for(int mu=0; muRequiresExcitonEnergiesCIS()){ // malloc or initialize free exciton energies if(*freeExcitonEnergiesCIS == NULL){ MallocerFreer::GetInstance()->Malloc(freeExcitonEnergiesCIS, matrixCISdimension); } else{ MallocerFreer::GetInstance()->Initialize(*freeExcitonEnergiesCIS, matrixCISdimension); } // clac free exciton energies for(int k=0; kGetActiveOccIndex(molecule, l); int moA = this->GetActiveVirIndex(molecule, l); value += pow(matrixCIS[k][l],2.0)*(energiesMO[moA] - energiesMO[moI]); } (*freeExcitonEnergiesCIS)[k] = value; } } } void ZindoS::CalcOrbitalElectronPopulationCIS(double**** orbitalElectronPopulationCIS, double const* const* orbitalElectronPopulation, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* matrixCIS) const{ if(!Parameters::GetInstance()->RequiresMullikenCIS()){ return; } vector* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); // malloc or initialize free exciton energies if(*orbitalElectronPopulationCIS == NULL){ MallocerFreer::GetInstance()->Malloc(orbitalElectronPopulationCIS, elecStates->size(), molecule.GetTotalNumberAOs(), molecule.GetTotalNumberAOs()); } else{ MallocerFreer::GetInstance()->Initialize(*orbitalElectronPopulationCIS, elecStates->size(), molecule.GetTotalNumberAOs(), molecule.GetTotalNumberAOs()); } // clac orbital electron population int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); for(int k=0; ksize(); k++){ int excitedStateIndex = (*elecStates)[k]-1; stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int mu=0; muGetSlaterDeterminantIndex(moI,moA); value += pow(matrixCIS[excitedStateIndex][slaterDeterminantIndex],2.0) *(-fockMatrix[moI][mu]*fockMatrix[moI][nu] +fockMatrix[moA][mu]*fockMatrix[moA][nu]); double tmpVal1=0.0; for(int moB=numberOcc; moBGetSlaterDeterminantIndex(moI,moB); tmpVal1 += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moB][nu]; } double tmpVal2=0.0; for(int moJ=0; moJGetSlaterDeterminantIndex(moJ,moA); tmpVal2 += matrixCIS[excitedStateIndex][tmpSDIndex]*fockMatrix[moJ][mu]; } value += matrixCIS[excitedStateIndex][slaterDeterminantIndex] *(fockMatrix[moA][mu]*tmpVal1 + fockMatrix[moI][nu]*tmpVal2); } } (*orbitalElectronPopulationCIS)[k][mu][nu] = value; } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } } void ZindoS::CalcAtomicElectronPopulationCIS(double*** atomicElectronPopulationCIS, double const* const* const* orbitalElectronPopulationCIS, const Molecule& molecule) const{ if(!Parameters::GetInstance()->RequiresMullikenCIS()){ return; } int totalNumberAtoms = molecule.GetNumberAtoms(); vector* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); // malloc or initialize free exciton energies if(*atomicElectronPopulationCIS == NULL){ MallocerFreer::GetInstance()->Malloc(atomicElectronPopulationCIS, elecStates->size(), totalNumberAtoms); } else{ MallocerFreer::GetInstance()->Initialize(*atomicElectronPopulationCIS, elecStates->size(), totalNumberAtoms); } // clac atomic electron population for(int k=0; ksize(); k++){ stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; aGetFirstAOIndex(); int numberAOs = molecule.GetAtom(a)->GetValenceSize(); for(int i=firstAOIndex; iRequiresMullikenCIS()){ return; } if(!Parameters::GetInstance()->RequiresUnpairedPopCIS()){ return; } int totalNumberAtoms = molecule.GetNumberAtoms(); vector* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); // malloc or initialize free exciton energies if(*atomicUnpairedPopulationCIS == NULL){ MallocerFreer::GetInstance()->Malloc(atomicUnpairedPopulationCIS, elecStates->size(), totalNumberAtoms); } else{ MallocerFreer::GetInstance()->Initialize(*atomicUnpairedPopulationCIS, elecStates->size(), totalNumberAtoms); } // calc atomic electron population for(int k=0; ksize(); k++){ stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; aGetFirstAOIndex(); int numberAOs = molecule.GetAtom(a)->GetValenceSize(); (*atomicUnpairedPopulationCIS)[k][a] = 0.0; for(int i=firstAOIndex; iGetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); // output cis eigen energies this->OutputLog(this->messageExcitedStatesEnergiesTitle); double eV2AU = Parameters::GetInstance()->GetEV2AU(); for(int k=0; kGetNumberExcitedStatesCIS(); k++){ this->OutputLog(boost::format("%s\t%d\t%e\t%e\t") % this->messageExcitedStatesEnergies % (k+1) % this->excitedEnergies[k] % (this->excitedEnergies[k]/eV2AU)); // sort eigen vector coefficeits of CIS and output vector cisEigenVectorCoefficients; this->SortCISEigenVectorCoefficients(&cisEigenVectorCoefficients, this->matrixCIS[k]); for(int l=0; lGetNumberPrintCoefficientsCIS(); l++){ this->OutputLog(boost::format("%e (%d -> %d)\t") % cisEigenVectorCoefficients[l].coefficient % cisEigenVectorCoefficients[l].occIndex % cisEigenVectorCoefficients[l].virIndex); } this->OutputLog("\n"); } this->OutputLog("\n"); // output dipole moment this->OutputCISDipole(); // output transition dipole moment this->OutputCISTransitionDipole(); // output mulliken population this->OutputCISMulliken(); // output unpaired electron population this->OutputCISUnpairedPop(); // output exciton energies if(Parameters::GetInstance()->RequiresExcitonEnergiesCIS()){ this->OutputLog(this->messageExcitonEnergiesCIS); this->OutputLog(this->messageExcitonEnergiesCISTitle); for(int k=0; kGetNumberExcitedStatesCIS(); k++){ this->OutputLog(boost::format("%s\t%d\t%e\t%e\t%e\t%e\n") % this->messageExcitonEnergiesShortCIS % (k+1) % this->freeExcitonEnergiesCIS[k] % (this->freeExcitonEnergiesCIS[k]/eV2AU) % (this->excitedEnergies[k]-this->freeExcitonEnergiesCIS[k]) %((this->excitedEnergies[k]-this->freeExcitonEnergiesCIS[k])/eV2AU)); } } this->OutputLog("\n"); // output Hole density if(Parameters::GetInstance()->RequiresHolePlot()){ MolDS_base_loggers::DensityLogger* holeDensityLogger = new MolDS_base_loggers::HoleDensityLogger( *this->molecule, this->fockMatrix, this->matrixCIS, this->theory); holeDensityLogger->DrawDensity(*(Parameters::GetInstance()->GetElecIndecesHolePlot())); delete holeDensityLogger; } // output particle density if(Parameters::GetInstance()->RequiresParticlePlot()){ MolDS_base_loggers::DensityLogger* particleDensityLogger = new MolDS_base_loggers::ParticleDensityLogger( *this->molecule, this->fockMatrix, this->matrixCIS, this->theory); particleDensityLogger->DrawDensity(*(Parameters::GetInstance()->GetElecIndecesParticlePlot())); delete particleDensityLogger; } } // this module output ground and excited state dipole moments. void ZindoS::OutputCISDipole() const{ double debye2AU = Parameters::GetInstance()->GetDebye2AU(); // total dipole (electronic + core dipole) this->OutputLog(this->messageTotalDipoleMomentsTitle); for(int k=0; k<=Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){ double magnitude = 0.0; double temp = 0.0; temp += pow(this->electronicTransitionDipoleMoments[k][k][XAxis]+this->coreDipoleMoment[XAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[k][k][YAxis]+this->coreDipoleMoment[YAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[k][k][ZAxis]+this->coreDipoleMoment[ZAxis],2.0); magnitude = sqrt(temp); this->OutputLog(boost::format("\t%s\t%d\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n") % this->messageTotalDipoleMoment % k % (this->electronicTransitionDipoleMoments[k][k][XAxis]+this->coreDipoleMoment[XAxis]) % (this->electronicTransitionDipoleMoments[k][k][YAxis]+this->coreDipoleMoment[YAxis]) % (this->electronicTransitionDipoleMoments[k][k][ZAxis]+this->coreDipoleMoment[ZAxis]) % magnitude % ((this->electronicTransitionDipoleMoments[k][k][XAxis]+this->coreDipoleMoment[XAxis])/debye2AU) % ((this->electronicTransitionDipoleMoments[k][k][YAxis]+this->coreDipoleMoment[YAxis])/debye2AU) % ((this->electronicTransitionDipoleMoments[k][k][ZAxis]+this->coreDipoleMoment[ZAxis])/debye2AU) % (magnitude/debye2AU)); } this->OutputLog("\n"); // electronic dipole this->OutputLog(this->messageElectronicDipoleMomentsTitle); for(int k=0; k<=Parameters::GetInstance()->GetNumberExcitedStatesCIS(); k++){ double magnitude = 0.0; double temp = 0.0; temp += pow(this->electronicTransitionDipoleMoments[k][k][XAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[k][k][YAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[k][k][ZAxis],2.0); magnitude = sqrt(temp); this->OutputLog(boost::format("\t%s\t%d\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n") % this->messageElectronicDipoleMoment % k % (this->electronicTransitionDipoleMoments[k][k][XAxis]) % (this->electronicTransitionDipoleMoments[k][k][YAxis]) % (this->electronicTransitionDipoleMoments[k][k][ZAxis]) % magnitude % (this->electronicTransitionDipoleMoments[k][k][XAxis]/debye2AU) % (this->electronicTransitionDipoleMoments[k][k][YAxis]/debye2AU) % (this->electronicTransitionDipoleMoments[k][k][ZAxis]/debye2AU) % (magnitude/debye2AU)); } this->OutputLog("\n"); } void ZindoS::OutputCISTransitionDipole() const{ double debye2AU = Parameters::GetInstance()->GetDebye2AU(); int groundState = 0; // electronic dipole this->OutputLog(this->messageTransitionDipoleMomentsTitle); for(int from=0; from<=Parameters::GetInstance()->GetNumberExcitedStatesCIS(); from++){ if(groundState < from && !Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){ break; } for(int to=0; to<=Parameters::GetInstance()->GetNumberExcitedStatesCIS(); to++){ if(from < to){ double magnitude = 0.0; double temp = 0.0; temp += pow(this->electronicTransitionDipoleMoments[to][from][XAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[to][from][YAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[to][from][ZAxis],2.0); magnitude = sqrt(temp); this->OutputLog(boost::format("\t%s\t%d -> %d\t\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n") % this->messageTransitionDipoleMoment % from % to % (this->electronicTransitionDipoleMoments[to][from][XAxis]) % (this->electronicTransitionDipoleMoments[to][from][YAxis]) % (this->electronicTransitionDipoleMoments[to][from][ZAxis]) % magnitude % (this->electronicTransitionDipoleMoments[to][from][XAxis]/debye2AU) % (this->electronicTransitionDipoleMoments[to][from][YAxis]/debye2AU) % (this->electronicTransitionDipoleMoments[to][from][ZAxis]/debye2AU) % (magnitude/debye2AU)); } } } this->OutputLog("\n"); } void ZindoS::OutputCISMulliken() const{ if(!Parameters::GetInstance()->RequiresMullikenCIS()){ return; } int totalNumberAtoms = this->molecule->GetNumberAtoms(); this->OutputLog(this->messageMullikenAtomsTitle); vector* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); for(int k=0; ksize(); k++){ for(int a=0; amolecule->GetAtom(a); this->OutputLog(boost::format("%s\t%d\t%d\t%s\t%e\t%e\n") % this->messageMullikenAtoms % (*elecStates)[k] % a % AtomTypeStr(atom.GetAtomType()) % atom.GetCoreCharge() % (atom.GetCoreCharge()-this->atomicElectronPopulationCIS[k][a])); } this->OutputLog("\n"); } } void ZindoS::OutputCISUnpairedPop() const{ if(!Parameters::GetInstance()->RequiresMullikenCIS()){ return; } if(!Parameters::GetInstance()->RequiresUnpairedPopCIS()){ return; } int totalNumberAtoms = this->molecule->GetNumberAtoms(); this->OutputLog(this->messageUnpairedAtomsTitle); vector* elecStates = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); for(int k=0; ksize(); k++){ for(int a=0; amolecule->GetAtom(a); this->OutputLog(boost::format("%s\t%d\t%d\t%s\t%e\n") % this->messageUnpairedAtoms % (*elecStates)[k] % a % AtomTypeStr(atom.GetAtomType()) % this->atomicUnpairedPopulationCIS[k][a]); } this->OutputLog("\n"); } } void ZindoS::SortCISEigenVectorCoefficients(vector* cisEigenVectorCoefficients, double* cisEigenVector) const{ for(int l=0; lmatrixCISdimension; l++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, l); int moA = this->GetActiveVirIndex(*this->molecule, l); CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, k}; cisEigenVectorCoefficients->push_back(cisEigenVectorCoefficient); } sort(cisEigenVectorCoefficients->begin(), cisEigenVectorCoefficients->end(), MoreCISEigenVectorCoefficient()); } void ZindoS::SortSingleExcitationSlaterDeterminants(vector* moEnergyGaps) const{ for(int k=0; kmatrixCISdimension; k++){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, k); int moA = this->GetActiveVirIndex(*this->molecule, k); MoEnergyGap moEnergyGap = {this->energiesMO[moA]-this->energiesMO[moI], moI, moA, k}; moEnergyGaps->push_back(moEnergyGap); } sort(moEnergyGaps->begin(), moEnergyGaps->end(), LessMoEnergyGap()); } // This method is used for Davidson void ZindoS::CalcRitzVector(double* ritzVector, double const* const* expansionVectors, double const* const* interactionMatrix, int interactionMatrixDimension, int ritzVectorIndex) const{ for(int j=0; jmatrixCISdimension; j++){ ritzVector[j] = 0.0; for(int k=0; kmatrixCISdimension; j++){ residualVector[j] = interactionEigenEnergies[residualVectorIndex] * ritzVector[j]; for(int k=0; kmatrixCISdimension; k++){ double value = j<=k ? this->matrixCIS[j][k] : this->matrixCIS[k][j]; residualVector[j] -= value*ritzVector[k]; } sqNorm += pow(residualVector[j],2.0); } *norm = sqrt(sqNorm); } // This method is used for Davidson void ZindoS::UpdateExpansionVectors(double** expansionVectors, int* notConvergedStates, double const* interactionEigenEnergies, double const* residualVector, int interactionMatrixDimension, int residualVectorIndex) const{ double newExpansionVector[this->matrixCISdimension]; // calculate new expansion vector from residual vector for(int j=0; jmatrixCISdimension; j++){ double temp = interactionEigenEnergies[residualVectorIndex]-this->matrixCIS[j][j]; if(temp == 0.0){ // prevent dividing by 0. temp = 1e-100; } newExpansionVector[j]=pow(temp, -1.0)*residualVector[j]; } // orthonormalize old expansion vectors and new expansion vector for(int k=0; kmatrixCISdimension; j++){ overlapAOs += expansionVectors[j][k] * newExpansionVector[j]; } for(int j=0; jmatrixCISdimension; j++){ newExpansionVector[j] -= overlapAOs*expansionVectors[j][k]; } } // add new expansion vector to old expansion vectors double sqNormNewExpVect = 0.0; for(int j=0; jmatrixCISdimension; j++){ sqNormNewExpVect += pow(newExpansionVector[j],2.0); } double normNewExpVect = sqrt(sqNormNewExpVect); for(int j=0; jmatrixCISdimension; j++){ expansionVectors[j][interactionMatrixDimension+*notConvergedStates] = pow(normNewExpVect,-1.0)*newExpansionVector[j]; } *notConvergedStates += 1; } // This method is used for Davidson void ZindoS::CalcInteractionMatrix(double** interactionMatrix, double const* const* expansionVectors, int interactionMatrixDimension) const{ stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int k=0; kmatrixCISdimension; a++){ for(int b=0; bmatrixCISdimension; b++){ double value = a<=b ? this->matrixCIS[a][b] : this->matrixCIS[b][a]; interactionMatrix[i][j] += expansionVectors[a][i] *value *expansionVectors[b][j]; } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } void ZindoS::DoCISDavidson(){ this->OutputLog(this->messageStartDavidsonCIS); int numberOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); int numberExcitedStates = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); int maxIter = Parameters::GetInstance()->GetMaxIterationsCIS(); int maxDim = Parameters::GetInstance()->GetMaxDimensionsCIS(); double normTol = Parameters::GetInstance()->GetNormToleranceCIS(); bool convergeExcitedStates[numberExcitedStates]; int interactionMatrixDimension; bool reachMaxDim; bool allConverged; int notConvergedStates; bool goToDirectCIS; double** expansionVectors = NULL; double* ritzVector = NULL; double* residualVector = NULL; try{ MallocerFreer::GetInstance()->Malloc(&expansionVectors, this->matrixCISdimension, maxDim); MallocerFreer::GetInstance()->Malloc(&ritzVector, this->matrixCISdimension); MallocerFreer::GetInstance()->Malloc(&residualVector, this->matrixCISdimension); // sort single excitation slater determinants vector moEnergyGaps; this->SortSingleExcitationSlaterDeterminants(&moEnergyGaps); // set initial expansion vectors and initial conveged vectors for(int k=0; kOutputLog(boost::format("%s%d\n") % this->messageNumIterCIS.c_str() % k ); // calculate dimension of the interaction matrix // (= number of the expansion vectors). for(int i=0; iMalloc(&interactionMatrix, interactionMatrixDimension, interactionMatrixDimension); MallocerFreer::GetInstance()->Malloc(&interactionEigenEnergies, interactionMatrixDimension); // calculate interaction matrix this->CalcInteractionMatrix(interactionMatrix, expansionVectors, interactionMatrixDimension); // diagonalize interaction matrix bool calcEigenVectors = true; MolDS_wrappers::Lapack::GetInstance()->Dsyevd(interactionMatrix, interactionEigenEnergies, interactionMatrixDimension, calcEigenVectors); // check convergence of all excited states notConvergedStates=0; allConverged = true; for(int i=0; iCalcRitzVector(ritzVector, expansionVectors, interactionMatrix, interactionMatrixDimension, i); // calculate i-th residual vector and the norm of the residual vector double norm = 0.0; this->CalcResidualVectorAndNorm(residualVector, &norm, ritzVector, interactionEigenEnergies, i); // output norm of residual vector this->OutputLog(boost::format("\t %d%s%e\n") % (i+1) % this->messageResidualNorm.c_str() % norm ); if(i == numberExcitedStates-1){ this->OutputLog("\n"); } // check tolerance for the norm of the residual vector. if(norm < normTol){ convergeExcitedStates[i] = true; } else{ convergeExcitedStates[i] = false; allConverged = false; if(interactionMatrixDimension+notConvergedStates == maxDim && maxDim !=this->matrixCISdimension){ reachMaxDim = true; break; } else if(interactionMatrixDimension+notConvergedStates == this->matrixCISdimension){ goToDirectCIS = true; break; } // update expansion vectors this->UpdateExpansionVectors(expansionVectors, ¬ConvergedStates, interactionEigenEnergies, residualVector, interactionMatrixDimension, i); } } if(allConverged){ // copy to cis eigen vector and value for(int i=0; iexcitedEnergies[i] = interactionEigenEnergies[i]; this->CalcRitzVector(ritzVector, expansionVectors, interactionMatrix, interactionMatrixDimension, i); for(int j=0; jmatrixCISdimension; j++){ this->matrixCIS[i][j] = ritzVector[j]; } } } } catch(MolDSException ex){ this->FreeDavidsonRoopCISTemporaryMtrices(&interactionMatrix, interactionMatrixDimension, &interactionEigenEnergies); throw ex; } this->FreeDavidsonRoopCISTemporaryMtrices(&interactionMatrix, interactionMatrixDimension, &interactionEigenEnergies); // stop the Davidson loop if(allConverged){ this->OutputLog(this->messageDavidsonConverge); break; } else if(!allConverged && goToDirectCIS){ this->OutputLog(this->messageDavidsonReachCISMatrix); this->OutputLog(this->messageDavidsonGoToDirect); break; } else if(!allConverged && reachMaxDim){ stringstream ss; ss << endl; ss << this->errorMessageDavidsonNotConverged; ss << this->errorMessageDavidsonMaxDim << maxDim << endl; throw MolDSException(ss.str()); } else if(!allConverged && k==maxIter-1){ stringstream ss; ss << this->errorMessageDavidsonNotConverged; ss << this->errorMessageDavidsonMaxIter << maxIter << endl; throw MolDSException(ss.str()); } }// end Davidson loop } catch(MolDSException ex){ this->FreeDavidsonCISTemporaryMtrices(&expansionVectors, &residualVector, &ritzVector); throw ex; } this->FreeDavidsonCISTemporaryMtrices(&expansionVectors, &residualVector, &ritzVector); this->OutputLog(this->messageDoneDavidsonCIS); // change algorithm from Davidso to direct if(goToDirectCIS){ this->DoCISDirect(); } } void ZindoS::FreeDavidsonCISTemporaryMtrices(double*** expansionVectors, double** residualVector, double** ritzVector) const{ int maxDim = Parameters::GetInstance()->GetMaxDimensionsCIS(); MallocerFreer::GetInstance()->Free(expansionVectors, this->matrixCISdimension, maxDim); MallocerFreer::GetInstance()->Free(residualVector, this->matrixCISdimension); MallocerFreer::GetInstance()->Free(ritzVector, this->matrixCISdimension); } void ZindoS::FreeDavidsonRoopCISTemporaryMtrices(double*** interactionMatrix, int interactionMatrixDimension, double** interactionEigenEnergies) const{ MallocerFreer::GetInstance()->Free(interactionMatrix, interactionMatrixDimension, interactionMatrixDimension); MallocerFreer::GetInstance()->Free(interactionEigenEnergies, interactionMatrixDimension); } void ZindoS::DoCISDirect(){ this->OutputLog(this->messageStartDirectCIS); bool calcEigenVectors = true; MolDS_wrappers::Lapack::GetInstance()->Dsyevd(this->matrixCIS, this->excitedEnergies, this->matrixCISdimension, calcEigenVectors); this->OutputLog(this->messageDoneDirectCIS); } void ZindoS::CalcCISMatrix(double** matrixCIS) const{ this->OutputLog(this->messageStartCalcCISMatrix); double ompStartTime = omp_get_wtime(); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int k=0; kmatrixCISdimension; k++){ int calcRank = k%mpiSize; if(calcRank == mpiRank){ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, k); int moA = this->GetActiveVirIndex(*this->molecule, k); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=k; lmatrixCISdimension; l++){ try{ // single excitation from J-th (occupied)MO to B-th (virtual)MO int moJ = this->GetActiveOccIndex(*this->molecule, l); int moB = this->GetActiveVirIndex(*this->molecule, l); // Fast algorithm, but this is not easy to read. Slow algorithm is also written below. if(kGetCISOffDiagElement(this->nishimotoMatagaMatrix, *this->molecule, this->fockMatrix, moI, moA, moJ, moB); } else if(k==l){ // Diagonal term matrixCIS[k][l] = this->GetCISDiagElement(energiesMO, this->nishimotoMatagaMatrix, *this->molecule, this->fockMatrix, moI, moA); } // End of the fast algorith. /*// Slow algorith, but this is easy to read. Fast altorithm is also written above. double value=0.0; value = 2.0*this->GetMolecularIntegralElement(moA, moI, moJ, moB, *this->molecule, this->fockMatrix, NULL) -this->GetMolecularIntegralElement(moA, moB, moI, moJ, *this->molecule, this->fockMatrix, NULL); if(k==l){ value += this->energiesMO[moA] - this->energiesMO[moI]; } matrixCIS[k][l] = value; // End of the slow algorith. */ } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } } } if(errorStream.str().empty()){ int tag = k; int source = calcRank; int dest = mpiHeadRank; int num = this->matrixCISdimension - k; double* buff = &this->matrixCIS[k][k]; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buff, num, source, tag); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buff, num, dest, tag); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } for(int k=0; kmatrixCISdimension; k++){ int num = this->matrixCISdimension - k; double* buff = &this->matrixCIS[k][k]; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); } double ompEndTime = omp_get_wtime(); this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeCalcCISMarix.c_str() % (ompEndTime - ompStartTime) % this->messageUnitSec.c_str() % this->messageDoneCalcCISMatrix.c_str() ); } double ZindoS::GetCISDiagElement(double const* energiesMO, double const* const* const* const* nishimotoMatagaMatrix, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, int moI, int moA) const{ double value = energiesMO[moA] - energiesMO[moI]; double gamma = 0.0; double exchange = 0.0; double coulomb = 0.0; int totalNumberAtoms = molecule.GetNumberAtoms(); for(int A=0; AGetExchangeInt(orbitalMu, orbitalNu, atomA); value += 2.0*exchange*tmp2 *fockMatrix[moA][nu] *fockMatrix[moA][nu]; } coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, atomA); if( (orbitalMu == s || orbitalMu == px || orbitalMu == py || orbitalMu == pz) && (orbitalNu == s || orbitalNu == px || orbitalNu == py || orbitalNu == pz) ){ gamma = atomA.GetZindoF0ss(); } else{ stringstream ss; ss << this->errorMessageCalcCISMatrix; ss << this->errorMessageAtomType << AtomTypeStr(atomA.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalMu) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalNu) << "\n"; throw MolDSException(ss.str()); } value += 2.0*(coulomb-gamma)*tmp1 *fockMatrix[moA][nu] *fockMatrix[moI][nu]; value -= (coulomb-gamma)*tmp2 *fockMatrix[moA][nu] *fockMatrix[moA][nu]; } } } return value; } double ZindoS::GetCISOffDiagElement(double const* const* const* const* nishimotoMatagaMatrix, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, int moI, int moA, int moJ, int moB) const{ double value = 0.0; double gamma = 0.0; double exchange = 0.0; double coulomb = 0.0; int totalNumberAtoms = molecule.GetNumberAtoms(); for(int A=0; AGetExchangeInt(orbitalMu, orbitalNu, atomA); value += 2.0*exchange *(tmp5*fockMatrix[moJ][nu] + tmp6*fockMatrix[moB][nu]) *fockMatrix[moI][nu]; value -= exchange *(tmp6*fockMatrix[moI][nu] + tmp7*fockMatrix[moJ][nu]) *fockMatrix[moB][nu]; } coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, atomA); if( (orbitalMu == s || orbitalMu == px || orbitalMu == py || orbitalMu == pz) && (orbitalNu == s || orbitalNu == px || orbitalNu == py || orbitalNu == pz) ){ gamma = atomA.GetZindoF0ss(); } else{ stringstream ss; ss << this->errorMessageCalcCISMatrix; ss << this->errorMessageAtomType << AtomTypeStr(atomA.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalMu) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalNu) << "\n"; throw MolDSException(ss.str()); } value += 2.0*(coulomb-gamma)*tmp7 *fockMatrix[moJ][nu] *fockMatrix[moB][nu]; value -= (coulomb-gamma)*tmp5 *fockMatrix[moI][nu] *fockMatrix[moJ][nu]; } } } return value; } void ZindoS::CheckMatrixForce(const vector& elecStates){ // malloc or initialize Force matrix if(this->matrixForce == NULL){ MallocerFreer::GetInstance()->Malloc(&this->matrixForce, elecStates.size(), this->molecule->GetNumberAtoms(), CartesianType_end); this->matrixForceElecStatesNum = elecStates.size(); } else{ MallocerFreer::GetInstance()-> Initialize(this->matrixForce, elecStates.size(), this->molecule->GetNumberAtoms(), CartesianType_end); } } // Note taht activeOccIndex and activeVirIndex are not MO's number. // activeOccIndex=0 means HOMO and activeVirIndex=0 means LUMO. int ZindoS::GetSlaterDeterminantIndex(int activeOccIndex, int activeVirIndex) const{ return Parameters::GetInstance()->GetActiveVirCIS() *activeOccIndex +activeVirIndex; } // This returns an index of occupied MO. Generally, This index=0 means the lowest energy MO; int ZindoS::GetActiveOccIndex(const MolDS_base::Molecule& molecule, int matrixCISIndex) const{ return molecule.GetTotalNumberValenceElectrons()/2 -(matrixCISIndex/Parameters::GetInstance()->GetActiveVirCIS()) -1; } // This returns an index of virtual MO. Generally, This index=0 means the lowest energy MO; int ZindoS::GetActiveVirIndex(const MolDS_base::Molecule& molecule, int matrixCISIndex) const{ return molecule.GetTotalNumberValenceElectrons()/2 +(matrixCISIndex%Parameters::GetInstance()->GetActiveVirCIS()); } bool ZindoS::RequiresExcitedStatesForce(const vector& elecStates) const{ bool requires = true; if(elecStates.size()==1 && elecStates[0]==0){ requires = false; } return requires; } void ZindoS::CheckZMatrixForce(const vector& elecStates){ // malloc or initialize Z matrix if(this->zMatrixForce == NULL){ MallocerFreer::GetInstance()->Malloc(&this->zMatrixForce, elecStates.size(), this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); this->zMatrixForceElecStatesNum = elecStates.size(); } else{ MallocerFreer::GetInstance()-> Initialize(this->zMatrixForce, elecStates.size(), this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); } } void ZindoS::CheckEtaMatrixForce(const vector& elecStates){ // malloc or initialize eta matrix if(this->etaMatrixForce == NULL){ MallocerFreer::GetInstance()->Malloc(&this->etaMatrixForce, elecStates.size(), this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); this->etaMatrixForceElecStatesNum = elecStates.size(); } else{ MallocerFreer::GetInstance()-> Initialize(this->etaMatrixForce, elecStates.size(), this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); } } void ZindoS::CalcEtaMatrixForce(const vector& elecStates){ this->CheckEtaMatrixForce(elecStates); int numberAOs = this->molecule->GetTotalNumberAOs(); int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); int groundState = 0; double** transposedFockMatrix = NULL; // transposed Fock matrix try{ MallocerFreer::GetInstance()->Malloc(&transposedFockMatrix, numberAOs, numberAOs); this->TransposeFockMatrixMatrix(transposedFockMatrix); for(int n=0; nGetSlaterDeterminantIndex(i,a); this->etaMatrixForce[n][mu][nu] += this->matrixCIS[exciteState][slaterDeterminantIndex] *transposedFockMatrix[mu][moI] *transposedFockMatrix[nu][moA]; } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } } } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&transposedFockMatrix,numberAOs,numberAOs); throw ex; } MallocerFreer::GetInstance()->Free(&transposedFockMatrix,numberAOs, numberAOs); } // see [PT_1996, PT_1997] void ZindoS::CalcZMatrixForce(const vector& elecStates){ #ifdef MOLDS_DBG if(this->etaMatrixForce == NULL){ throw MolDSException(this->errorMessageCalcZMatrixForceEtaNull); } #endif this->CheckZMatrixForce(elecStates); // creat MO-index-pair for Q variables. vector nonRedundantQIndeces; vector redundantQIndeces; this->CalcActiveSetVariablesQ(&nonRedundantQIndeces, &redundantQIndeces, Parameters::GetInstance()->GetActiveOccCIS(), Parameters::GetInstance()->GetActiveVirCIS()); // malloc temporary arrays double* delta = NULL; // Delta matrix, see (9) in [PT_1997] double* q = NULL; //// Q-vector in (19) in [PT_1997] double** gammaNRMinusKNR = NULL; // Gmamma_{NR} - K_{NR} matrix, see (40) and (45) to slove (54) in [PT_1996] double** kRDagerGammaRInv = NULL; // K_{R}^{\dagger} * Gamma_{R} matrix, see (41), (42), and (46) to solve (54) in [PT_1996] double* y = NULL; // y-vector in (54) in [PT_1996] double** transposedFockMatrix = NULL; // transposed Fock matrix double** xiOcc = NULL; double** xiVir = NULL; try{ this->MallocTempMatrixForZMatrix(&delta, &q, &gammaNRMinusKNR, &kRDagerGammaRInv, &y, &transposedFockMatrix, &xiOcc, &xiVir, nonRedundantQIndeces.size(), redundantQIndeces.size()); this->TransposeFockMatrixMatrix(transposedFockMatrix); this->CalcGammaNRMinusKNRMatrix(gammaNRMinusKNR, nonRedundantQIndeces); this->CalcKRDagerGammaRInvMatrix(kRDagerGammaRInv, nonRedundantQIndeces,redundantQIndeces); int groundState=0; for(int n=0; nCalcDeltaVector(delta, exciteState); this->CalcXiMatrices(xiOcc, xiVir, exciteState, transposedFockMatrix); this->CalcQVector(q, delta, xiOcc, xiVir, this->etaMatrixForce[n], nonRedundantQIndeces, redundantQIndeces); this->CalcAuxiliaryVector(y, q, kRDagerGammaRInv, nonRedundantQIndeces, redundantQIndeces); // solve (54) in [PT_1996] MolDS_wrappers::Lapack::GetInstance()->Dsysv(gammaNRMinusKNR, y, nonRedundantQIndeces.size()); // calculate each element of Z matrix. stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int mu=0; mumolecule->GetTotalNumberAOs(); mu++){ try{ for(int nu=0; numolecule->GetTotalNumberAOs(); nu++){ this->zMatrixForce[n][mu][nu] = this->GetZMatrixForceElement( y, q, transposedFockMatrix, nonRedundantQIndeces, redundantQIndeces, mu, nu); } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } } catch(MolDSException ex){ this->FreeTempMatrixForZMatrix(&delta, &q, &gammaNRMinusKNR, &kRDagerGammaRInv, &y, &transposedFockMatrix, &xiOcc, &xiVir, nonRedundantQIndeces.size(), redundantQIndeces.size()); throw ex; } this->FreeTempMatrixForZMatrix(&delta, &q, &gammaNRMinusKNR, &kRDagerGammaRInv, &y, &transposedFockMatrix, &xiOcc, &xiVir, nonRedundantQIndeces.size(), redundantQIndeces.size()); } // each element (mu, nu) of z matrix. // see (57) in [PT_1996] double ZindoS::GetZMatrixForceElement(double const* y, double const* q, double const* const* transposedFockMatrix, const vector& nonRedundantQIndeces, const vector& redundantQIndeces, int mu, int nu) const{ double value=0.0; for(int i=0; iGetGammaRElement(moI, moJ, moI, moJ)) *transposedFockMatrix[mu][moI] *transposedFockMatrix[nu][moJ]; } return value; } void ZindoS::MallocTempMatrixForZMatrix(double** delta, double** q, double*** gammaNRMinusKNR, double*** kRDag, double** y, double*** transposedFockMatrix, double*** xiOcc, double*** xiVir, int sizeQNR, int sizeQR) const{ int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); int numberActiveMO = numberActiveOcc + numberActiveVir; int numberAOs = this->molecule->GetTotalNumberAOs(); MallocerFreer::GetInstance()->Malloc(delta, numberActiveMO); MallocerFreer::GetInstance()->Malloc(q, sizeQNR+sizeQR); MallocerFreer::GetInstance()->Malloc(gammaNRMinusKNR, sizeQNR, sizeQNR); MallocerFreer::GetInstance()->Malloc(kRDag, sizeQNR, sizeQR); MallocerFreer::GetInstance()->Malloc(y, sizeQNR); MallocerFreer::GetInstance()->Malloc(transposedFockMatrix, numberAOs, numberAOs); MallocerFreer::GetInstance()->Malloc(xiOcc, numberActiveOcc,numberAOs); MallocerFreer::GetInstance()->Malloc(xiVir,numberActiveVir,numberAOs); } void ZindoS::FreeTempMatrixForZMatrix(double** delta, double** q, double*** gammaNRMinusKNR, double*** kRDag, double** y, double*** transposedFockMatrix, double*** xiOcc, double*** xiVir, int sizeQNR, int sizeQR) const{ int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); int numberActiveMO = numberActiveOcc + numberActiveVir; int numberAOs = this->molecule->GetTotalNumberAOs(); MallocerFreer::GetInstance()->Free(delta, numberActiveMO); MallocerFreer::GetInstance()->Free(q, sizeQNR+sizeQR); MallocerFreer::GetInstance()->Free(gammaNRMinusKNR, sizeQNR, sizeQNR); MallocerFreer::GetInstance()->Free(kRDag, sizeQNR, sizeQR); MallocerFreer::GetInstance()->Free(y, sizeQNR); MallocerFreer::GetInstance()->Free(transposedFockMatrix, numberAOs, numberAOs); MallocerFreer::GetInstance()->Free(xiOcc, numberActiveOcc, numberAOs); MallocerFreer::GetInstance()->Free(xiVir, numberActiveVir, numberAOs); } // see (9) in [PT_1997] void ZindoS::CalcDeltaVector(double* delta, int exciteState) const{ int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); int numberActiveMO = numberActiveOcc + numberActiveVir; MallocerFreer::GetInstance()->Initialize(delta, numberActiveMO); stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int r=0; rGetSlaterDeterminantIndex(rr,a); value -= pow(this->matrixCIS[exciteState][slaterDeterminantIndex],2.0); } } else{ // r is active virtual MO int rr=r-numberActiveOcc; for(int i=0; iGetSlaterDeterminantIndex(i,rr); value += pow(this->matrixCIS[exciteState][slaterDeterminantIndex],2.0); } } delta[r] = value; } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // see variable Q-vector in [PT_1996, PT_1997] void ZindoS::CalcActiveSetVariablesQ(vector* nonRedundantQIndeces, vector* redundantQIndeces, int numberActiveOcc, int numberActiveVir) const{ int numberAOs = this->molecule->GetTotalNumberAOs(); int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; for(int moI=0; moIpush_back(moIndexPair); } } for(int moI=numberOcc-numberActiveOcc; moIpush_back(moIndexPair); } } for(int moI=numberOcc; moIpush_back(moIndexPair); } } } // see (20) - (23) in [PT_1997] void ZindoS::CalcQVector(double* q, double const* delta, double const* const* xiOcc, double const* const* xiVir, double const* const* eta, const vector& nonRedundantQIndeces, const vector& redundantQIndeces) const{ MallocerFreer::GetInstance()->Initialize( q, nonRedundantQIndeces.size()+redundantQIndeces.size()); int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=0; iGetSmallQElement(moI, moJ, xiOcc, xiVir, eta); } else if(isMoICIMO && !isMoJCIMO){ q[i] = -1.0*this->GetSmallQElement(moJ, moI, xiOcc, xiVir, eta); } else if(isMoICIMO && isMoJCIMO){ q[i] = this->GetSmallQElement(moI, moJ, xiOcc, xiVir, eta) -this->GetSmallQElement(moJ, moI, xiOcc, xiVir, eta); } else{ q[i] = 0.0; } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=0; iGetSmallQElement(moI, moJ, xiOcc, xiVir, eta) -this->GetSmallQElement(moJ, moI, xiOcc, xiVir, eta); } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } /* for(int i=0; iOutputLog(boost::format("q[%d] = %e\n") % i % q[i]); } for(int i=0; iOutputLog(boost::format("q[%d] = %e\n") % r % q[r]); } */ } // see (18) in [PT_1997] double ZindoS::GetSmallQElement(int moI, int moP, double const* const* xiOcc, double const* const* xiVir, double const* const* eta) const{ double value = 0.0; int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; bool isMoPOcc = moPGetNumberAtoms(); A++){ const Atom& atomA = *molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int B=A; BGetNumberAtoms(); B++){ const Atom& atomB = *molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); if(A!=B){ double rAB = this->molecule->GetDistanceAtoms(atomA, atomB); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ const OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ const OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); double twoElecInt = 0.0; twoElecInt = this->nishimotoMatagaMatrix[A][orbitalMu][B][orbitalLambda]; double temp = 0.0; if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][mu] *eta[lambda][lambda] -1.0*xiOcc[p][lambda]*eta[mu][lambda] -1.0*xiOcc[p][lambda]*eta[mu][lambda]; value += twoElecInt*this->fockMatrix[moI][mu]*temp; temp = 4.0*xiOcc[p][lambda]*eta[mu][mu] -1.0*xiOcc[p][mu] *eta[lambda][mu] -1.0*xiOcc[p][mu] *eta[lambda][mu]; value += twoElecInt*this->fockMatrix[moI][lambda]*temp; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][mu] *eta[lambda][lambda] -1.0*xiVir[p][lambda]*eta[lambda][mu] -1.0*xiVir[p][lambda]*eta[lambda][mu]; value += twoElecInt*this->fockMatrix[moI][mu]*temp; temp = 4.0*xiVir[p][lambda]*eta[mu][mu] -1.0*xiVir[p][mu] *eta[mu][lambda] -1.0*xiVir[p][mu] *eta[mu][lambda]; value += twoElecInt*this->fockMatrix[moI][lambda]*temp; } } } } else{ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ double twoElecInt = 0.0; if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); twoElecInt = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); twoElecInt = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ twoElecInt = 0.0; } double temp = 0.0; if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][nu]*eta[lambda][sigma] -1.0*xiOcc[p][lambda]*eta[nu][sigma] -1.0*xiOcc[p][sigma]*eta[nu][lambda]; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][nu]*eta[lambda][sigma] -1.0*xiVir[p][lambda]*eta[sigma][nu] -1.0*xiVir[p][sigma]*eta[lambda][nu]; } value += twoElecInt*this->fockMatrix[moI][mu]*temp; } } } } } } } return value; } void ZindoS::CalcXiMatrices(double** xiOcc, double** xiVir, int exciteState, double const* const* transposedFockMatrix) const{ int numberAOs = this->molecule->GetTotalNumberAOs(); int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); MallocerFreer::GetInstance()->Initialize( xiOcc, numberActiveOcc, numberAOs); MallocerFreer::GetInstance()->Initialize( xiVir, numberActiveVir, numberAOs); stringstream ompErrors; // xiOcc #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int p=0; pGetSlaterDeterminantIndex(p,a); xiOcc[p][mu] += this->matrixCIS[exciteState][slaterDeterminantIndex] *transposedFockMatrix[mu][moA]; } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } // xiVir #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int p=0; pGetSlaterDeterminantIndex(i,p); xiVir[p][mu] += this->matrixCIS[exciteState][slaterDeterminantIndex] *transposedFockMatrix[mu][moI]; } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // right hand side of (54) in [PT_1996] void ZindoS::CalcAuxiliaryVector(double* y, double const* q, double const* const* kRDagerGammaRInv, const vector& nonRedundantQIndeces, const vector& redundantQIndeces) const{ MallocerFreer::GetInstance()->Initialize( y, nonRedundantQIndeces.size()); MolDS_wrappers::Blas::GetInstance()->Dgemv(nonRedundantQIndeces.size(), redundantQIndeces.size(), kRDagerGammaRInv, &(q[nonRedundantQIndeces.size()]), y); stringstream ompErrors; #pragma omp parallel #pragma omp single nowait for(int i=0; iGetNNRElement(moI, moJ, moI, moJ); } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // see (40) and (45) in [PT_1996]. // This method calculates "\Gamma_{NR} - K_{NR}" to solve (54) in [PT_1966] // Note taht K_{NR} is not calculated. void ZindoS::CalcGammaNRMinusKNRMatrix(double** gammaNRMinusKNR, const vector& nonRedundantQIndeces) const{ int nonRedundantQIndecesSize = nonRedundantQIndeces.size(); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int i=0; iGetGammaNRElement(moI, moJ, moK, moL) -this->GetKNRElement(moI, moJ, moK, moL); } // end of try catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } } } if(errorStream.str().empty()){ int tag = i; int source = calcRank; int dest = mpiHeadRank; int num = nonRedundantQIndecesSize - i; double* buff = &gammaNRMinusKNR[i][i]; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buff, num, source, tag); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buff, num, dest, tag); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } for(int i=0; iBroadcast(buff, num, mpiHeadRank); } } // see (41), (42), and (46) in [PT_1996]. // This method calculates "K_{R}^{\dagger} * Gamma_{R}" matrix, see (41), (42), and (46) to solve (54) in [PT_1996] // Note taht K_{R}^{\dager} is not calculated. void ZindoS::CalcKRDagerGammaRInvMatrix(double** kRDagerGammaRInv, const vector& nonRedundantQIndeces, const vector& redundantQIndeces) const{ int nonRedundantQIndecesSize = nonRedundantQIndeces.size(); int redundantQIndecesSize = redundantQIndeces.size(); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int i=0; iGetKRDagerElement(moI, moJ, moK, moL) /this->GetGammaRElement(moK, moL, moK, moL); } // end of try catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } } } if(errorStream.str().empty()){ int tag = i; int source = calcRank; int dest = mpiHeadRank; int num = redundantQIndecesSize; double* buff = &kRDagerGammaRInv[i][0]; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buff, num, source, tag); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buff, num, dest, tag); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } for(int i=0; iBroadcast(buff, num, mpiHeadRank); } } // see (40) in [PT_1996] double ZindoS::GetGammaNRElement(int moI, int moJ, int moK, int moL) const{ double value=0.0; if(moI==moK && moJ==moL){ int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; double nI = moIenergiesMO[moJ]-this->energiesMO[moI])/(nJ-nI); } return value; } // see (41) & (42) in [PT_1996] double ZindoS::GetGammaRElement(int moI, int moJ, int moK, int moL) const{ double value=0.0; if(moI==moK && moJ==moL){ value = moI==moJ ? 1.0 : this->energiesMO[moJ]-this->energiesMO[moI]; } return value; } // see (43) in [PT_1996] double ZindoS::GetNNRElement(int moI, int moJ, int moK, int moL) const{ double value=0.0; if(moI==moK && moJ==moL){ int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; double nI = moImolecule->GetTotalNumberValenceElectrons()/2; int nI = moIGetAuxiliaryKNRKRElement(moI, moJ, moK, moL); } //See (24) in [DL_1990] about "0.5" multiplied to "GetKNRElement". return 0.5*value; } // Dager of (45) in [PT_1996]. Note taht the (45) is real number. double ZindoS::GetKRDagerElement(int moI, int moJ, int moK, int moL) const{ return this->GetKRElement(moK, moL, moI, moJ); } // see (45) in [PT_1996] double ZindoS::GetKRElement(int moI, int moJ, int moK, int moL) const{ double value=0.0; int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int nI = moIGetAuxiliaryKNRKRElement(moI, moJ, moK, moL); } //See (24) in [DL_1990] about "0.5" multiplied to "GetKRElement". return 0.5*value; } // see common term in eqs. (45) and (46) in [PT_1996], // that is, 4.0(ij|kl) - (ik|jl) - (il|jk). double ZindoS::GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) const{ double value = 0.0; // Fast algorith, but this is not easy to read. // Slow algorithm is alos written below. for(int A=0; Amolecule->GetNumberAtoms(); A++){ const Atom& atomA = *this->molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ OrbitalType orbitalMu = atomA.GetValence(mu - firstAOIndexA); double tmpM01 = this->fockMatrix[moI][mu] *this->fockMatrix[moJ][mu]; double tmpM02 = this->fockMatrix[moI][mu] *this->fockMatrix[moL][mu]; double tmpM03 = this->fockMatrix[moJ][mu] *this->fockMatrix[moK][mu]; double tmpM04 = this->fockMatrix[moI][mu] *this->fockMatrix[moK][mu]; double tmpM05 = this->fockMatrix[moJ][mu] *this->fockMatrix[moL][mu]; double tmpM06 = this->fockMatrix[moK][mu] *this->fockMatrix[moL][mu]; // A=B && (mu==lambda && nu==sigma for (mu nu|lamba sigma)) for(int nu=mu+1; nu<=lastAOIndexA; nu++){ OrbitalType orbitalNu = atomA.GetValence(nu - firstAOIndexA); double tmpValue = 0.0; tmpValue -= 4.0*tmpM01 *this->fockMatrix[moK][nu] *this->fockMatrix[moL][nu]; tmpValue += 6.0*tmpM02 *this->fockMatrix[moJ][nu] *this->fockMatrix[moK][nu]; tmpValue += 6.0*tmpM03 *this->fockMatrix[moL][nu] *this->fockMatrix[moI][nu]; tmpValue += 6.0*tmpM04 *this->fockMatrix[moJ][nu] *this->fockMatrix[moL][nu]; tmpValue += 6.0*tmpM05 *this->fockMatrix[moI][nu] *this->fockMatrix[moK][nu]; tmpValue -= 4.0*tmpM06 *this->fockMatrix[moI][nu] *this->fockMatrix[moJ][nu]; double gamma = 0.5*this->GetExchangeInt(orbitalMu, orbitalNu, atomA); value += tmpValue*gamma; } // (A==B || A!=B) && (mu==nu && lambda==sigma for (mu nu|lamba sigma)) for(int B=A; Bmolecule->GetNumberAtoms(); B++){ const Atom& atomB = *this->molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ OrbitalType orbitalLambda = atomB.GetValence(lambda - firstAOIndexB); double tmpValue = 0.0; tmpValue += 4.0*tmpM01 *this->fockMatrix[moK][lambda] *this->fockMatrix[moL][lambda]; tmpValue -= tmpM02 *this->fockMatrix[moJ][lambda] *this->fockMatrix[moK][lambda]; tmpValue -= tmpM03 *this->fockMatrix[moI][lambda] *this->fockMatrix[moL][lambda]; tmpValue -= tmpM04 *this->fockMatrix[moJ][lambda] *this->fockMatrix[moL][lambda]; tmpValue -= tmpM05 *this->fockMatrix[moI][lambda] *this->fockMatrix[moK][lambda]; tmpValue += 4.0*tmpM06 *this->fockMatrix[moI][lambda] *this->fockMatrix[moJ][lambda]; double gamma = 0.0; if(A!=B){ gamma = this->nishimotoMatagaMatrix[A][orbitalMu][B][orbitalLambda]; } else{ gamma = 0.5*this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } value += tmpValue*gamma; } } } } // End of the fast algorith. /* // slow algorithm value = 4.0*this->GetMolecularIntegralElement(moI, moJ, moK, moL, *this->molecule, this->fockMatrix, NULL) -1.0*this->GetMolecularIntegralElement(moI, moK, moJ, moL, *this->molecule, this->fockMatrix, NULL) -1.0*this->GetMolecularIntegralElement(moI, moL, moJ, moK, *this->molecule, this->fockMatrix, NULL); */ return value; } void ZindoS::CalcDiatomicTwoElecsTwoCores1stDerivatives(double*** matrix, int indexAtomA, int indexAtomB) const{ const Atom& atomA = *molecule->GetAtom(indexAtomA); const int firstAOIndexA = atomA.GetFirstAOIndex(); const int lastAOIndexA = atomA.GetLastAOIndex(); const Atom& atomB = *molecule->GetAtom(indexAtomB); const int firstAOIndexB = atomB.GetFirstAOIndex(); const int lastAOIndexB = atomB.GetLastAOIndex(); const double rAB = this->molecule->GetDistanceAtoms(atomA, atomB); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ const OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); for(int nu=firstAOIndexB; nu<=lastAOIndexB; nu++){ const OrbitalType orbitalNu = atomB.GetValence(nu-firstAOIndexB); for(int i=0; iGetNishimotoMatagaTwoEleInt1stDerivative( atomA, orbitalMu, atomB, orbitalNu, rAB, static_cast(i)); } } } } // elecStates is indeces of the electroinc eigen states. // The index = 0 means electronic ground state. void ZindoS::CalcForce(const vector& elecStates){ int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); this->CheckMatrixForce(elecStates); if(this->RequiresExcitedStatesForce(elecStates)){ this->CalcEtaMatrixForce(elecStates); this->CalcZMatrixForce(elecStates); } // this loop is MPI-parallelized for(int a=0; amolecule->GetNumberAtoms(); a++){ if(a%mpiSize != mpiRank){continue;} const Atom& atomA = *molecule->GetAtom(a); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); stringstream ompErrors; #pragma omp parallel { double*** diatomicOverlapAOs1stDerivs = NULL; double*** diatomicTwoElecsTwoCores1stDerivs = NULL; double** tmpDiaOverlapAOsInDiaFrame = NULL; // diatomic overlapAOs in diatomic frame double** tmpDiaOverlapAOs1stDerivInDiaFrame = NULL; // first derivative of the diaOverlapAOs. This derivative is related to the distance between two atoms. double** tmpRotMat = NULL; // rotating Matrix from the diatomic frame to space fixed frame. double** tmpRotMat1stDeriv = NULL; double*** tmpRotMat1stDerivs = NULL; // first derivatives of the rotMat. double** tmpRotatedDiatomicOverlap = NULL; // used in dgemmm double* tmpRotatedDiatomicOverlapVec = NULL; // used in dgemmm double** tmpMatrixBC = NULL; // used in dgemmm double* tmpVectorBC = NULL; // used in dgemmm try{ MallocTempMatricesCalcForce(&diatomicOverlapAOs1stDerivs, &diatomicTwoElecsTwoCores1stDerivs, &tmpDiaOverlapAOsInDiaFrame, &tmpDiaOverlapAOs1stDerivInDiaFrame, &tmpRotMat, &tmpRotMat1stDeriv, &tmpRotMat1stDerivs, &tmpRotatedDiatomicOverlap, &tmpRotatedDiatomicOverlapVec, &tmpMatrixBC, &tmpVectorBC); #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int b=0; bmolecule->GetNumberAtoms(); b++){ if(a == b){continue;} const Atom& atomB = *molecule->GetAtom(b); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); double rAB = this->molecule->GetDistanceAtoms(atomA, atomB); // calc. first derivative of overlapAOs. this->CalcDiatomicOverlapAOs1stDerivatives(diatomicOverlapAOs1stDerivs, tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpRotMat, tmpRotMat1stDeriv, tmpRotMat1stDerivs, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC, atomA, atomB); // calc. first derivative of two elec two core interaction by Nishimoto-Mataga this->CalcDiatomicTwoElecsTwoCores1stDerivatives(diatomicTwoElecsTwoCores1stDerivs, a, b); double coreRepulsion [CartesianType_end] = {0.0,0.0,0.0}; double forceElecCoreAttPart[CartesianType_end] = {0.0,0.0,0.0}; for(int i=0; iGetDiatomCoreRepulsion1stDerivative(a, b, static_cast(i)); if(Parameters::GetInstance()->RequiresVdWSCF()){ coreRepulsion[i] += this->GetDiatomVdWCorrection1stDerivative(a, b, static_cast(i)); } // electron core attraction part (ground state) forceElecCoreAttPart[i] = ( atomA.GetCoreCharge()*atomicElectronPopulation[b] +atomB.GetCoreCharge()*atomicElectronPopulation[a]) *diatomicTwoElecsTwoCores1stDerivs[s][s][i]; } double forceOverlapAOsPart [CartesianType_end] = {0.0,0.0,0.0}; double forceTwoElecPart [CartesianType_end] = {0.0,0.0,0.0}; for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); for(int nu=firstAOIndexB; nu<=lastAOIndexB; nu++){ OrbitalType orbitalNu = atomB.GetValence(nu-firstAOIndexB); double bondParameter = 0.5*(atomA.GetBondingParameter(this->theory, orbitalMu) +atomB.GetBondingParameter(this->theory, orbitalNu)); for(int i=0; iorbitalElectronPopulation[mu][nu] *bondParameter *diatomicOverlapAOs1stDerivs[mu-firstAOIndexA][nu-firstAOIndexB][i]; // two electron part (ground state) forceTwoElecPart[i] += (this->orbitalElectronPopulation[mu][mu] *this->orbitalElectronPopulation[nu][nu] -0.5*pow(this->orbitalElectronPopulation[mu][nu],2.0)) *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA][nu-firstAOIndexB][i]; } } } // sum up contributions from each part (ground state) #pragma omp critical { for(int n=0; nmatrixForce[n][a][i] += -coreRepulsion[i] +forceElecCoreAttPart[i] -forceOverlapAOsPart[i] -forceTwoElecPart[i]; } } } // excited state force for(int n=0; nCalcForceExcitedStaticPart(forceExcitedStaticPart, n, a, b, diatomicTwoElecsTwoCores1stDerivs); // sum up contributions from static part (excited state) #pragma omp critical { for(int i=0; imatrixForce[n][b][i] += forceExcitedStaticPart[i]; this->matrixForce[n][a][i] -= forceExcitedStaticPart[i]; } } // response part // electron core attraction part (excited state) double forceExcitedElecCoreAttPart[CartesianType_end]={0.0,0.0,0.0}; this->CalcForceExcitedElecCoreAttractionPart( forceExcitedElecCoreAttPart, n, a, b, diatomicTwoElecsTwoCores1stDerivs); // overlapAOs part (excited states) double forceExcitedOverlapAOsPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceExcitedOverlapAOsPart(forceExcitedOverlapAOsPart, n, a, b, diatomicOverlapAOs1stDerivs); // two electron part (excited states) double forceExcitedTwoElecPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceExcitedTwoElecPart(forceExcitedTwoElecPart, n, a, b, diatomicTwoElecsTwoCores1stDerivs); // sum up contributions from response part (excited state) #pragma omp critical { for(int i=0; imatrixForce[n][a][i] += forceExcitedElecCoreAttPart[i]; this->matrixForce[n][a][i] += forceExcitedOverlapAOsPart[i]; this->matrixForce[n][a][i] += forceExcitedTwoElecPart[i]; this->matrixForce[n][b][i] -= forceExcitedElecCoreAttPart[i]; this->matrixForce[n][b][i] -= forceExcitedOverlapAOsPart[i]; this->matrixForce[n][b][i] -= forceExcitedTwoElecPart[i]; } } } } // end of for(int b) with omp parallelization }// end of try for omp-for catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } FreeTempMatricesCalcForce(&diatomicOverlapAOs1stDerivs, &diatomicTwoElecsTwoCores1stDerivs, &tmpDiaOverlapAOsInDiaFrame, &tmpDiaOverlapAOs1stDerivInDiaFrame, &tmpRotMat, &tmpRotMat1stDeriv, &tmpRotMat1stDerivs, &tmpRotatedDiatomicOverlap, &tmpRotatedDiatomicOverlapVec, &tmpMatrixBC, &tmpVectorBC); } //end of omp-parallelized region // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // end of for(int a) with MPI parallelization // communication to reduce thsi->matrixForce on all node (namely, all_reduce) int numTransported = elecStates.size()*this->molecule->GetNumberAtoms()*CartesianType_end; MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); /* // Calculate force (on the ground state only). // First derivative of overlapAOs integral is // calculated with GTO expansion technique. stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; amolecule->GetNumberAtoms(); a++){ try{ const Atom& atomA = *molecule->GetAtom(a); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int i=0; imolecule->GetNumberAtoms(); b++){ if(a != b){ const Atom& atomB = *molecule->GetAtom(b); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); // Calculation of core repusion force coreRepulsion += this->GetDiatomCoreRepulsion1stDerivative( a, b, (CartesianType)i); if(Parameters::GetInstance()->RequiresVdWSCF()){ coreRepulsion += this->GetDiatomVdWCorrection1stDerivative( a, b, (CartesianType)i); } // Calculate force arise from electronic part. forceElecCoreAttPart += ( atomA.GetCoreCharge()*atomicElectronPopulation[b] +atomB.GetCoreCharge()*atomicElectronPopulation[a]) *this->GetNishimotoMatagaTwoEleInt1stDerivative (atomA, s, atomB, s, (CartesianType)i); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); for(int nu=firstAOIndexB; nu<=lastAOIndexB; nu++){ OrbitalType orbitalNu = atomB.GetValence(nu-firstAOIndexB); double bondParameter = 0.5*(atomA.GetBondingParameter(this->theory, orbitalMu) +atomB.GetBondingParameter(this->theory, orbitalNu)); forceOverlapAOsPart += 2.0*this->orbitalElectronPopulation[mu][nu] *bondParameter *this->GetOverlapAOsElement1stDerivativeByGTOExpansion (atomA, mu-firstAOIndexA, atomB, nu-firstAOIndexB, STO6G, (CartesianType)i); forceTwoElecPart += (this->orbitalElectronPopulation[mu][mu] *this->orbitalElectronPopulation[nu][nu] -0.5*pow(this->orbitalElectronPopulation[mu][nu],2.0)) *this->GetNishimotoMatagaTwoEleInt1stDerivative (atomA, orbitalMu, atomB, orbitalNu, (CartesianType)i); } } } } this->matrixForce[0][a][i] = -1.0*(coreRepulsion -forceElecCoreAttPart +forceOverlapAOsPart +forceTwoElecPart); } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } */ } void ZindoS::MallocTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double**** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const{ MallocerFreer::GetInstance()->Malloc(diatomicOverlapAOs1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(diatomicTwoElecsTwoCores1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpVectorBC, OrbitalType_end*OrbitalType_end); } void ZindoS::FreeTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double**** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const{ MallocerFreer::GetInstance()->Free(diatomicOverlapAOs1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(diatomicTwoElecsTwoCores1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpVectorBC, OrbitalType_end*OrbitalType_end); } void ZindoS::CalcForceExcitedStaticPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int i=0; ietaMatrixForce[elecStateIndex][mu][mu] *this->etaMatrixForce[elecStateIndex][lambda][lambda] -1.0*this->etaMatrixForce[elecStateIndex][mu][lambda] *this->etaMatrixForce[elecStateIndex][mu][lambda]; force[i] += temp *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [lambda-firstAOIndexB] [i]; } } } } void ZindoS::CalcForceExcitedElecCoreAttractionPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int i=0; izMatrixForce[elecStateIndex][mu][mu] *atomB.GetCoreCharge() *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA][s][i]; } } } void ZindoS::CalcForceExcitedOverlapAOsPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicOverlapAOs1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexB; nu<=lastAOIndexB; nu++){ double bondParameter = atomA.GetBondingParameter( this->theory, atomA.GetValence(mu-firstAOIndexA)) +atomB.GetBondingParameter( this->theory, atomB.GetValence(nu-firstAOIndexB)); bondParameter *= 0.5; for(int i=0; izMatrixForce[elecStateIndex][mu][nu] *bondParameter *diatomicOverlapAOs1stDerivs[mu-firstAOIndexA][nu-firstAOIndexB][i]; } } } } void ZindoS::CalcForceExcitedTwoElecPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int i=0; izMatrixForce[elecStateIndex][mu][mu] *this->orbitalElectronPopulation[lambda][lambda] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [lambda-firstAOIndexB] [i]; force[i] += 0.50 *this->zMatrixForce[elecStateIndex][mu][lambda] *this->orbitalElectronPopulation[mu][lambda] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [lambda-firstAOIndexB] [i]; } } } } } molds/src/zindo/ZindoS.h0000644000175000017500000005625512255563413013570 0ustar mbamba//************************************************************************// // Copyright (C) 2011-2013 Mikiya Fujii // // 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_ZINDOS #define INCLUDED_ZINDOS namespace MolDS_zindo{ /*** * Main Reference for Zindo is [RZ_1973] */ class ZindoS : public MolDS_cndo::Cndo2{ public: ZindoS(); virtual ~ZindoS(); virtual void SetMolecule(MolDS_base::Molecule* molecule); void DoCIS(); void OutputCISResults() const; void CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, double const* const* overlapMOs) const; void CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, double const* const* overlapSingletSDs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const; protected: std::string errorMessageDavidsonNotConverged; std::string errorMessageCalcCISMatrix; std::string errorMessageCalcZMatrixForceEtaNull; std::string messageStartCIS; std::string messageDoneCIS; std::string messageDavidsonConverge; std::string messageStartCalcCISMatrix; std::string messageOmpElapsedTimeCalcCISMarix; std::string messageOmpElapsedTimeCIS; std::string messageDoneCalcCISMatrix; double*** zMatrixForce; double*** etaMatrixForce; struct MoIndexPair{int moI; int moJ; bool isMoICIMO; bool isMoJCIMO;}; virtual void SetMessages(); virtual void SetEnableAtomTypes(); virtual void CalcCISProperties(); virtual void CalcElectronicTransitionDipoleMoment(double* transitionDipoleMoment, int to, int from, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs, double const* groundStateDipole) const; virtual void CalcGammaAB(double** gammaAB, const MolDS_base::Molecule& molecule) const; virtual double GetFockDiagElement(const MolDS_base_atoms::Atom& atomA, int indexAtomA, int mu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual double GetFockOffDiagElement(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, int indexAtomA, int indexAtomB, int mu, int nu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* overelap, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual void CalcDiatomicOverlapAOsInDiatomicFrame(double** diatomicOverlapAOs, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(double** diatomicOverlapAOsDeri, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(double** diatomicOverlapAOs2ndDeri, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual double GetCoulombInt(MolDS_base::OrbitalType orbital1, MolDS_base::OrbitalType orbital2, const MolDS_base_atoms::Atom& atom) const; // Apendix in [BZ_1979] virtual double GetExchangeInt(MolDS_base::OrbitalType orbital1, MolDS_base::OrbitalType orbital2, const MolDS_base_atoms::Atom& atom) const; // Apendix in [BZ_1979] virtual void CalcTwoElecsTwoCores(double****** twoElecsTwoAtomCores, double****** twoElecsAtomEpcCores, const MolDS_base::Molecule& molecule) const; virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const; virtual void CalcCISMatrix(double** matrixCIS) const; double GetCISDiagElement(double const* energiesMO, double const* const* const* const* nishimotoMatagaMatrix, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, int moI, int moA) const; double GetCISOffDiagElement(double const* const* const* const* nishimotoMatagaMatrix, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, int moI, int moA, int moJ, int moB) const; bool RequiresExcitedStatesForce(const std::vector& elecStates) const; virtual void CalcForce(const std::vector& elecStates); int GetSlaterDeterminantIndex(int activeOccIndex, int activeVirIndex) const; int GetActiveOccIndex(const MolDS_base::Molecule& molecule, int matrixCISIndex) const; int GetActiveVirIndex(const MolDS_base::Molecule& molecule, int matrixCISIndex) const; void CheckMatrixForce(const std::vector& elecStates); void CalcEtaMatrixForce(const std::vector& elecStates); void CalcZMatrixForce(const std::vector& elecStates); void CalcActiveSetVariablesQ(std::vector* nonRedundantQIndeces, std::vector* redundantQIndeces, int numberActiveOcc, int numberActiveVir) const; virtual double GetSmallQElement(int moI, int moP, double const* const* xiOcc, double const* const* xiVir, double const* const* eta) const; double GetGammaNRElement(int moI, int moJ, int moK, int moL) const; double GetGammaRElement (int moI, int moJ, int moK, int moL) const; double GetNNRElement (int moI, int moJ, int moK, int moL) const; double GetNRElement (int moI, int moJ, int moK, int moL) const; double GetKNRElement (int moI, int moJ, int moK, int moL) const; double GetKRElement (int moI, int moJ, int moK, int moL) const; virtual double GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) const; void CalcForceExcitedOverlapAOsPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicOverlapAOs1stDerivs) const; private: std::string errorMessageElecState; std::string errorMessageNishimotoMataga; std::string errorMessageDavidsonMaxIter; std::string errorMessageDavidsonMaxDim; std::string messageStartDirectCIS; std::string messageDoneDirectCIS; std::string messageStartDavidsonCIS; std::string messageDoneDavidsonCIS; std::string messageNumIterCIS; std::string messageResidualNorm; std::string messageDavidsonReachCISMatrix; std::string messageDavidsonGoToDirect; std::string messageExcitedStatesEnergies; std::string messageExcitedStatesEnergiesTitle; std::string messageExcitonEnergiesCIS; std::string messageExcitonEnergiesShortCIS; std::string messageExcitonEnergiesCISTitle; std::string messageTotalDipoleMomentsTitle; std::string messageTotalDipoleMoment; std::string messageElectronicDipoleMomentsTitle; std::string messageElectronicDipoleMoment; std::string messageTransitionDipoleMomentsTitle; std::string messageTransitionDipoleMoment; double**** nishimotoMatagaMatrix; int matrixForceElecStatesNum; double nishimotoMatagaParamA; double nishimotoMatagaParamB; double overlapAOsCorrectionSigma; double overlapAOsCorrectionPi; int zMatrixForceElecStatesNum; int etaMatrixForceElecStatesNum; void DoCISDirect(); void DoCISDavidson(); void OutputCISDipole() const; void OutputCISTransitionDipole() const; void OutputCISMulliken() const; void OutputCISUnpairedPop() const; void CalcFreeExcitonEnergies(double** freeExcitonEnergiesCIS, const MolDS_base::Molecule& molecule, double const* energiesMO, double const* const* matrixCIS, int matrixCISdimension) const; void CalcOrbitalElectronPopulationCIS(double**** orbitalElectronPopulationCIS, double const* const* orbitalElectronPopulation, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* matrixCIS) const; void CalcAtomicElectronPopulationCIS(double*** atomicElectronPopulationCIS, double const* const* const* orbitalElectronPopulationCIS, const MolDS_base::Molecule& molecule) const; void CalcAtomicUnpairedPopulationCIS(double*** atomicUnpairedPopulationCIS, double const* const* const* orbitalElectronPopulationCIS, const MolDS_base::Molecule& molecule) const; void CalcElectronicDipoleMomentsExcitedStates(double*** electronicTransitionDipoleMoments, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs) const; void CalcElectronicTransitionDipoleMoments(double*** electronicTransitionDipoleMoments, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs) const; double GetNishimotoMatagaTwoEleInt(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType orbitalA, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType orbitalB) const; // ref. [MN_1957] and (5a) in [AEZ_1986] double GetNishimotoMatagaTwoEleInt(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType orbitalA, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType orbitalB, const double rAB) const; // ref. [MN_1957] and (5a) in [AEZ_1986] double GetNishimotoMatagaTwoEleInt1stDerivative(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType orbitalA, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType orbitalB, MolDS_base::CartesianType axisA) const;// ref. [MN_1957] and (5a) in [AEZ_1986] double GetNishimotoMatagaTwoEleInt1stDerivative(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType orbitalA, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType orbitalB, const double rAB, MolDS_base::CartesianType axisA) const;// ref. [MN_1957] and (5a) in [AEZ_1986] void CalcNishimotoMatagaMatrix(double**** nishimotoMatagaMatrix, const MolDS_base::Molecule& molecule) const; void CalcRitzVector(double* ritzVector, double const* const* expansionVectors, double const* const* interactionMatrix, int interactionMatrixDimension, int ritzVectorIndex) const; void CalcResidualVectorAndNorm(double* residualVector, double* norm, double const* ritzVector, double const* interactionEigenEnergies, int residualVectorIndex) const; void SortCISEigenVectorCoefficients(std::vector* cisEigenVectorCoefficients, double* cisEigenVector) const; void SortSingleExcitationSlaterDeterminants(std::vector* moEnergyGaps) const; void UpdateExpansionVectors(double** expansionVectors, int* notConvergedStates, double const* interactionEigenEnergies, double const* residualVector, int interactionMatrixDimension, int residualVectorIndex) const; void CalcInteractionMatrix(double** interactionMatrix, double const* const* expansionVectors, int interactionMatrixDimension) const; void FreeDavidsonCISTemporaryMtrices(double*** expansionVectors, double** residualVector, double** ritzVector) const; void FreeDavidsonRoopCISTemporaryMtrices(double*** interactionMatrix, int interactionMatrixDimension, double** interactionEigenEnergies) const; void CalcDiatomicTwoElecsTwoCores1stDerivatives(double*** matrix, int indexAtomA, int indexAtomB) const; void MallocTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double**** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const; void FreeTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double**** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const; void CalcForceExcitedStaticPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcForceExcitedElecCoreAttractionPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcForceExcitedTwoElecPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CheckZMatrixForce(const std::vector& elecStates); void CheckEtaMatrixForce(const std::vector& elecStates); double GetZMatrixForceElement(double const* y, double const* q, double const* const* transposedFockMatrix, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces, int mu, int nu) const; void MallocTempMatrixForZMatrix(double** delta, double** q, double*** gammaNRMinusKNR, double*** kRDag, double** y, double*** transposedFockMatrix, double*** xiOcc, double*** xiVir, int sizeQNR, int sizeQR) const; void FreeTempMatrixForZMatrix(double** delta, double** q, double*** gammaNRMinusKNR, double*** kRDag, double** y, double*** transposedFockMatrix, double*** xiOcc, double*** xiVir, int sizeQNR, int sizeQR) const; void CalcDeltaVector(double* delta, int exciteState) const; void CalcQVector(double* q, double const* delta, double const* const* xiOcc, double const* const* xiVir, double const* const* eta, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces) const; void CalcXiMatrices(double** xiOcc, double** xiVir, int exciteState, double const* const* transposedFockMatrix) const; void CalcAuxiliaryVector(double* y, double const* q, double const* const* kRDagerGammaRInv, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces) const; double GetKRDagerElement(int moI, int moJ, int moK, int moL) const; void CalcGammaNRMinusKNRMatrix(double** gammaNRMinusKNR, const std::vector& nonRedundantQIndeces) const; void CalcKRDagerGammaRInvMatrix(double** kRDagerGammaRInv, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces) const; }; } #endif molds/src/indo/0000755000175000017500000000000012255563413012002 5ustar mbambamolds/src/indo/Indo.cpp0000644000175000017500000003171312255563413013404 0ustar mbamba//************************************************************************// // 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"../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/RealSphericalHarmonicsIndex.h" #include"../base/atoms/Atom.h" #include"../base/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"Indo.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_indo{ Indo::Indo() : MolDS_cndo::Cndo2(){ this->theory = INDO; this->SetMessages(); this->SetEnableAtomTypes(); //this->OutputLog("Indo created\n"); } Indo::~Indo(){ //this->OutputLog("Indo deleted\n"); } void Indo::SetMessages(){ this->errorMessageSCFNotConverged = "Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in indo::Indo::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in indo::Indo::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in indo::Indo::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in base_indo::Indo::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in base_indo::Indo::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageMolecularIntegralElement = "Error in indo::Indo::GetMolecularIntegralElement: Non available orbital is contained.\n"; this->errorMessageGetDiatomCoreRepulsion2ndDerivativeNotImplemented = "Error in indo::Indo::GetDiatomCoreRepulsion2ndDerivative: Second derivative is not implemented for INDO.\n"; this->errorMessageCISNotImplemented = "Error in indo::Indo::DoCIS: CIS is not implemented for INDO.\n"; this->errorMessageCalcForceNotImplemented = "Error in indo::Indo::CalcForce: Force is not available in INDO.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in indo::Indo::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in indo::Indo::GetElectronicEnergy: excitedEnergies is NULL\n"; this->errorMessageCalcFrequenciesNormalModesBadTheory = "Error in indo::Indo::CalcFrequenciesNormalModesBadTheory: INDO is not supported for frequency (normal mode) analysis.\n"; this->errorMessageNonExcitedStates = "Error in indo::Indo::Excited states can not be calculated with INDO.\n"; this->messageSCFMetConvergence = "\n\n\n\t\tINDO-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: INDO-SCF **********\n"; this->messageDoneSCF = "********** DONE: INDO-SCF **********\n\n\n"; } void Indo::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(Li); //this->enableAtomTypes.push_back(Be); //this->enableAtomTypes.push_back(B); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); //this->enableAtomTypes.push_back(F); } double Indo::GetFockDiagElement(const Atom& atomA, int indexAtomA, int mu, const Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ double value; int firstAOIndexA = atomA.GetFirstAOIndex(); value = atomA.GetCoreIntegral(atomA.GetValence(mu-firstAOIndexA), gammaAB[indexAtomA][indexAtomA], isGuess, this->theory); if(!isGuess){ double temp = 0.0; double coulomb = 0.0; double exchange = 0.0; int lammda = 0; OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); for(int v=0; vGetCoulombInt(orbitalMu, orbitalLam, gammaAB[indexAtomA][indexAtomA], atomA); exchange = this->GetExchangeInt(orbitalMu, orbitalLam, gammaAB[indexAtomA][indexAtomA], atomA); lammda = firstAOIndexA + v; temp += orbitalElectronPopulation[lammda][lammda]*(coulomb - 0.5*exchange); } value += temp; temp = 0.0; for(int B=0; BGetBondingAdjustParameterK(atomA.GetValenceShellType(), atomB.GetValenceShellType()); double bondParameter = 0.5*K*(atomA.GetBondingParameter() + atomB.GetBondingParameter()); if(isGuess){ value = bondParameter*overlapAOs[mu][nu]; } else{ double coulomb = 0.0; double exchange = 0.0; if(indexAtomA == indexAtomB){ OrbitalType orbitalMu = atomA.GetValence(mu-atomA.GetFirstAOIndex()); OrbitalType orbitalNu = atomA.GetValence(nu-atomA.GetFirstAOIndex()); coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, gammaAB[indexAtomA][indexAtomA], atomA); exchange = this->GetExchangeInt(orbitalMu, orbitalNu, gammaAB[indexAtomA][indexAtomA], atomA); value = (1.5*exchange - 0.5*coulomb)*orbitalElectronPopulation[mu][nu]; } else{ value = bondParameter*overlapAOs[mu][nu]; value -= 0.5*orbitalElectronPopulation[mu][nu]*gammaAB[indexAtomA][indexAtomB]; } } return value; } // The order of mol, moJ, moK, moL is consistent with Eq. (9) in [RZ_1973] double Indo::GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const{ double value = 0.0; Atom* atomA; Atom* atomB;; int firstAOIndexA; int numberAOsA; double exchange; double coulomb; OrbitalType orbitalMu; OrbitalType orbitalNu; // CNDO terms value = Cndo2::GetMolecularIntegralElement(moI, moJ, moK, moL, molecule, fockMatrix, gammaAB); // Aditional terms for INDO, see Eq. (10) in [RZ_1973] for(int A=0; AGetExchangeInt(orbitalMu, orbitalNu, gammaAB[A][A], atomA); value += exchange *fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][nu] *fockMatrix[moL][mu]; value += exchange *fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][mu] *fockMatrix[moL][nu]; } coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, gammaAB[A][A], atomA); value += (coulomb-gammaAB[A][A]) *fockMatrix[moI][mu] *fockMatrix[moJ][mu] *fockMatrix[moK][nu] *fockMatrix[moL][nu]; } } } return value; } // (3.87) - (3.91) in J. A. Pople book. // Indo Coulomb Interaction double Indo::GetCoulombInt(OrbitalType orbital1, OrbitalType orbital2, double gamma, const Atom& atom) const{ double value=0.0; if( orbital1 == s && orbital2 == s){ value = gamma; } else if( orbital1 == s && ( orbital2 == px || orbital2 == py || orbital2 == pz )){ value = gamma; } else if( (orbital1 == px || orbital1 == py || orbital1 == pz ) && orbital2 == s){ value = gamma; } else if( (orbital1 == orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz )){ value = gamma + 4.0*atom.GetIndoF2()/25.0; } else if( (orbital1 != orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz ) && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = gamma - 2.0*atom.GetIndoF2()/25.0; } else{ stringstream ss; ss << this->errorMessageCoulombInt; ss << this->errorMessageAtomType << AtomTypeStr(atom.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital1) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n"; throw MolDSException(ss.str()); } return value; } // (3.87) - (3.91) in J. A. Pople book. // Indo Exchange Interaction double Indo::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, double gamma, const Atom& atom) const{ double value=0.0; if( orbital1 == orbital2){ value = this->GetCoulombInt(orbital1, orbital2, gamma, atom); } else if( (orbital1 == s) && (orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetIndoG1()/3.0; } else if( (orbital1 == px || orbital1 == py || orbital1 == pz) && orbital2 == s ){ value = atom.GetIndoG1()/3.0; } else if( (orbital1 != orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz ) && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = 3.0*atom.GetIndoF2()/25.0; } else{ stringstream ss; ss << this->errorMessageExchangeInt; ss << this->errorMessageAtomType << AtomTypeStr(atom.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital1) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n"; throw MolDSException(ss.str()); } return value; } } molds/src/indo/Indo.h0000644000175000017500000001003612255563413013044 0ustar mbamba//************************************************************************// // 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_INDO #define INCLUDED_INDO namespace MolDS_indo{ /*** * References for Indo are [PB_1970] and [PS_1966]. */ class Indo : public MolDS_cndo::Cndo2{ public: Indo(); virtual ~Indo(); protected: virtual void SetMessages(); virtual void SetEnableAtomTypes(); virtual double GetFockDiagElement(const MolDS_base_atoms::Atom& atomA, int indexAtomA, int mu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual double GetFockOffDiagElement(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, int indexAtomA, int indexAtomB, int mu, int nu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* overelap, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const; private: double GetCoulombInt(MolDS_base::OrbitalType orbital1, MolDS_base::OrbitalType orbital2, double gamma, const MolDS_base_atoms::Atom& atom) const; // Indo Coulomb Interaction, (3.87) - (3.91) in J. A. Pople book. double GetExchangeInt(MolDS_base::OrbitalType orbital1, MolDS_base::OrbitalType orbital2, double gamma, const MolDS_base_atoms::Atom& atom) const; // Indo Exchange Interaction, (3.87) - (3.91) in J. A. Pople book. }; } #endif molds/src/cndo/0000755000175000017500000000000012255563413011774 5ustar mbambamolds/src/cndo/Cndo2.cpp0000644000175000017500000117347512255563413013467 0ustar mbamba//************************************************************************// // Copyright (C) 2011-2013 Mikiya Fujii // // Copyright (C) 2012-2013 Michihiro Okuyama // // Copyright (C) 2013-2013 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 #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"../base/containers/ThreadSafeQueue.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"../mpi/AsyncCommunicator.h" #include"../wrappers/Blas.h" #include"../wrappers/Lapack.h" #include"../base/MathUtilities.h" #include"../base/MallocerFreer.h" #include"../base/EularAngle.h" #include"../base/Parameters.h" #include"../base/RealSphericalHarmonicsIndex.h" #include"../base/atoms/Atom.h" #include"../base/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/GTOExpansionSTO.h" #include"../base/loggers/MOLogger.h" #include"../base/ElectronicStructure.h" #include"Cndo2.h" #include"ReducedOverlapAOsParameters.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_cndo{ /*** * References for Cndo2 are [PB_1970], [PSS_1965], and [PS_1965]. */ Cndo2::Cndo2(){ //protected variables this->molecule = NULL; this->theory = CNDO2; this->coreRepulsionEnergy = 0.0; this->coreEpcCoulombEnergy = 0.0; this->vdWCorrectionEnergy = 0.0; this->matrixCISdimension = 0; this->fockMatrix = NULL; this->energiesMO = NULL; this->orbitalElectronPopulation = NULL; this->orbitalElectronPopulationCIS = NULL; this->atomicElectronPopulation = NULL; this->atomicElectronPopulationCIS = NULL; this->atomicUnpairedPopulationCIS = NULL; this->overlapAOs = NULL; this->twoElecsTwoAtomCores = NULL; this->twoElecsAtomEpcCores = NULL; this->cartesianMatrix = NULL; this->electronicTransitionDipoleMoments = NULL; this->coreDipoleMoment = NULL; this->normalForceConstants = NULL; this->normalModes = NULL; this->matrixCIS = NULL; this->excitedEnergies = NULL; this->freeExcitonEnergiesCIS = NULL; this->matrixForce = NULL; //protected methods this->SetMessages(); this->SetEnableAtomTypes(); //private variables this->elecSCFEnergy = 0.0; this->bondingAdjustParameterK[0] = 1.000; //see (3.79) in J. A. Pople book this->bondingAdjustParameterK[1] = 0.750; //see (3.79) in J. A. Pople book this->gammaAB = NULL; //this->OutputLog("Cndo created\n"); } Cndo2::~Cndo2(){ MallocerFreer::GetInstance()->Free(&this->fockMatrix, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(&this->energiesMO, this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(&this->orbitalElectronPopulation, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(&this->atomicElectronPopulation, this->molecule->GetNumberAtoms()); MallocerFreer::GetInstance()->Free(&this->overlapAOs, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(&this->cartesianMatrix, CartesianType_end, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); int electronicTransitionDipoleMomentsDim = 1; if(Parameters::GetInstance()->RequiresCIS()){ electronicTransitionDipoleMomentsDim += Parameters::GetInstance()->GetNumberExcitedStatesCIS(); } MallocerFreer::GetInstance()->Free(&this->electronicTransitionDipoleMoments, electronicTransitionDipoleMomentsDim, electronicTransitionDipoleMomentsDim, CartesianType_end); MallocerFreer::GetInstance()->Free(&this->coreDipoleMoment, CartesianType_end); MallocerFreer::GetInstance()->Free(&this->gammaAB, this->molecule->GetNumberAtoms(), this->molecule->GetNumberAtoms()); //this->OutputLog("cndo deleted\n"); } void Cndo2::SetMessages(){ this->errorMessageSCFNotConverged = "Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in cndo::Cndo2::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in cndo::Cndo2::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in cndo::Cndo2::ChecEnableAtomType: Non available atom is contained.\n"; this->errorMessageAtomA = "Atom A is:\n"; this->errorMessageAtomB = "Atom B is:\n"; this->errorMessageAtomType = "\tatom type = "; this->errorMessageOrbitalType = "\torbital type = "; this->errorMessageCartesianType = "\tcartesian type = "; this->errorMessageMolecularIntegralElement = "Error in cndo::Cndo2::GetMolecularIntegralElement: Non available orbital is contained.\n"; this->errorMessageGetDiatomCoreRepulsion2ndDerivativeNotImplemented = "Error in cndo::Cndo2::GetDiatomCoreRepulsion2ndDerivative: Second derivative is not implemented for CNDO2.\n"; this->errorMessageGetGaussianCartesianMatrixBadOrbital = "Error in cndo::Cndo2::GetGaussianCartesianMatrix: Untreatable orbital is contained in atom A or B.\n"; this->errorMessageGetGaussianOverlapAOsBadOrbital = "Error in cndo::Cndo2::GetGaussianOverlapAOs: Untreatable orbital is contained in atom A or B.\n"; this->errorMessageGetGaussianOverlapAOs1stDerivativeOrbitalD = "Error in cndo::Cndo2::GetGaussianOverlapAOs1stDerivative: d-orbital is not treatable. The d-orbital is contained in atom A or B.\n"; this->errorMessageCISNotImplemented = "Error in cndo::Cndo2: CIS is not implemented for CNDO2.\n"; this->errorMessageCalcForceNotImplemented = "Error in cndo::Cndo2::CalcForce: Force is not available in CNDO2.\n"; this->errorMessageGetElectronicEnergyNumberCISStates = "\tNumber of calculated CIS states (excluding ground state) = "; this->errorMessageGetElectronicEnergySetElecState = "\tSet Electronic state = "; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in cndo::Cndo2::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in cndo::Cndo2::GetElectronicEnergy: excitedEnergies is NULL\n"; this->errorMessageCalDiaOverlapAOsDiaFrameNullMatrix = "Error in cndo::Cndo2::CalcDiatomicOverlapAOsInDiatomicFrame: diatomicOverlapAOs is NULL.\n"; this->errorMessageCalcRotatingMatrixNullRotMatrix = "Error in cndo::Cndo2::CalcRotatingMatrix: rotatingMatrix is NULL.\n"; this->errorMessageRotDiaOverlapAOsToSpaceFrameNullDiaMatrix = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame diatomicOverlapAOs is NULL.\n"; this->errorMessageRotDiaOverlapAOsToSpaceFrameNullRotMatrix = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: rotatingMatrix is NULL.\n"; this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpDiaMatrix = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpDiatomicOverlapAOs is NULL.\n"; this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpOldDiaMatrix = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpOldDiatomicOverlapAOs is NULL.\n"; this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpMatrixBC = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpMatrixBC is NULL.\n"; this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpVectorBC = "Error in cndo::Cndo2::RotateDiatmicOverlapAOsToSpaceFrame: tmpVectorBC is NULL.\n"; this->errorMessageSetOverlapAOsElementNullDiaMatrix = "Error in cndo::Cndo2::SetOverlapAOsElement: diatomicOverlapAOs is NULL.\n"; this->errorMessageCalcElectronicTransitionDipoleMomentBadState = "Error in cndo::Cndo2::CalcElectronicTransitionDipoleMoment: Bad eigen state is set. In SCF module, the transition dipole moment of only between ground states can be calculated. Note taht state=0 means the ground state and other state = i means the i-th excited state in below.\n"; this->errorMessageCalcFrequenciesNormalModesBadTheory = "Error in cndo::Cndo2::CalcFrequenciesNormalModesBadTheory: CNDO2 is not supported for frequency (normal mode) analysis.\n"; this->errorMessageCalcOverlapAOsDifferentConfigurationsDiffAOs = "Error in cndo::Cndo2::CalcOverlapAOsDifferentConfigurations: Total number of AOs in lhs and rhs are different.\n"; this->errorMessageCalcOverlapAOsDifferentConfigurationsDiffAtoms = "Error in cndo::Cndo2::CalcOverlapAOsDifferentConfigurations: Number Atoms in lhs and rhs are different.\n"; this->errorMessageCalcOverlapAOsDifferentConfigurationsOverlapAOsNULL = "Error in cndo::Cndo2::CalcOverlapAOsDifferentConfigurations: ovelrapAOs is NULL.\n"; this->errorMessageNonExcitedStates = "Error in cndo::CNDO2::Excited states can not be calculated with CNDO2.\n"; this->errorMessageLhs = "lhs: "; this->errorMessageRhs = "rhs: "; this->errorMessageFromState = "\tfrom state = "; this->errorMessageToState = "\tto state = "; this->messageSCFMetConvergence = "\n\n\n\t\tCNDO/2-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: CNDO/2-SCF **********\n"; this->messageDoneSCF = "********** DONE: CNDO/2-SCF **********\n\n\n"; this->messageOmpElapsedTimeSCF = "\tElapsed time(omp) for the SCF = "; this->messageIterSCFTitle = "\t\t\t| RMS density | DIIS error | DIIS on/off | damping on/off |\n"; this->messageIterSCF = "\tSCF iter "; this->messageDiisApplied = "on"; this->messageDampingApplied = "on"; this->messageEnergyMO = "\tEnergy of MO:"; this->messageEnergyMOTitle = "\t\t\t| i-th | occ/unocc | e[a.u.] | e[eV] | \n"; this->messageOcc = "occ"; this->messageUnOcc = "unocc"; this->messageMullikenAtomsSCF = "\tMulliken charge(SCF):"; this->messageMullikenAtoms = "\tMulliken charge:"; this->messageMullikenAtomsTitle = "\t\t\t\t| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| \n"; this->messageUnpairedAtoms = "\tUnpaired electron population:"; this->messageUnpairedAtomsTitle = "\t\t\t\t| k-th eigenstate | i-th atom | atom type | Unpaired electron population[a.u.]| \n"; this->messageElecEnergy = "\tElectronic energy(SCF):"; this->messageNoteElecEnergy = "\tNote that this electronic energy includes core-repulsions.\n\n"; this->messageNoteElecEnergyVdW = "\tNote that this electronic energy includes core-repulsions and vdW correction.\n\n"; this->messageNoteElecEnergyEpcVdW = "\tNote that this electronic energy includes core-repulsions, core-EPC coulomb, and vdW correction.\n\n"; this->messageNoteElecEnergyEpc = "\tNote that this electronic energy includes core-repulsions and core-EPC coulomb.\n\n"; this->messageElecEnergyTitle = "\t\t\t\t| [a.u.] | [eV] |\n"; this->messageUnitSec = "[s]."; this->messageCoreRepulsionTitle = "\t\t\t\t| [a.u.] | [eV] |\n"; this->messageCoreRepulsion = "\tCore repulsion energy:"; this->messageCoreEpcCoulombTitle = "\t\t\t\t\t\t\t\t| [a.u.] | [eV] |\n"; this->messageCoreEpcCoulomb = "\tCoulomb interaction between cores and EPCs energy:"; this->messageVdWCorrectionTitle = "\t\t\t\t\t\t| [a.u.] | [eV] |\n"; this->messageVdWCorrection = "\tEmpirical van der Waals correction:"; this->messageElectronicDipoleMomentTitle = "\t\t\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; this->messageElectronicDipoleMoment = "\tElectronic Dipole moment(SCF):"; this->messageCoreDipoleMomentTitle = "\t\t\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; this->messageCoreDipoleMoment = "\tCore Dipole moment:"; this->messageTotalDipoleMomentTitle = "\t\t\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] |\t\t| x[debye] | y[debye] | z[debye] | magnitude[debye] |\n"; this->messageTotalDipoleMoment = "\tTotal Dipole moment(SCF):"; this->messageNormalModesTitle = "\t\t\t\t | normal frequencies | normalized normal mode ...\n"; this->messageNormalModesUnitsNonMassWeighted = "\t\t\t\t| i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ...\n"; this->messageNormalModesUnitsMassWeighted = "\t\t\t\t| i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ...\n"; this->messageNormalModesMassWeighted = "Normal mode(mw):"; this->messageNormalModesNonMassWeighted = "Normal mode(nmw):"; this->messageNormalModesImaginaryFrequencies = "\t\t\t\t\t'i' following the frequency means the imaginary frequency.\n"; } void Cndo2::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(Li); //this->enableAtomTypes.push_back(Be); //this->enableAtomTypes.push_back(B); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); //this->enableAtomTypes.push_back(F); //this->enableAtomTypes.push_back(Na); //this->enableAtomTypes.push_back(Mg); //this->enableAtomTypes.push_back(Al); //this->enableAtomTypes.push_back(Si); //this->enableAtomTypes.push_back(P); this->enableAtomTypes.push_back(S); //this->enableAtomTypes.push_back(Cl); } TheoryType Cndo2::GetTheoryType() const{ return this->theory; } void Cndo2::SetMolecule(Molecule* molecule){ this->molecule = molecule; this->CheckNumberValenceElectrons(*molecule); this->CheckEnableAtomType(*molecule); // malloc MallocerFreer::GetInstance()->Malloc(&this->fockMatrix, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Malloc(&this->energiesMO, this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Malloc(&this->orbitalElectronPopulation, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Malloc(&this->atomicElectronPopulation, this->molecule->GetNumberAtoms()); MallocerFreer::GetInstance()->Malloc(&this->overlapAOs, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Malloc(&this->cartesianMatrix, CartesianType_end, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); int electronicTransitionDipoleMomentsDim = 1; if(Parameters::GetInstance()->RequiresCIS()){ electronicTransitionDipoleMomentsDim += Parameters::GetInstance()->GetNumberExcitedStatesCIS(); } MallocerFreer::GetInstance()->Malloc(&this->electronicTransitionDipoleMoments, electronicTransitionDipoleMomentsDim, electronicTransitionDipoleMomentsDim, CartesianType_end); MallocerFreer::GetInstance()->Malloc(&this->coreDipoleMoment, CartesianType_end); if(this->theory == CNDO2 || this->theory == INDO){ MallocerFreer::GetInstance()->Malloc(&this->gammaAB, this->molecule->GetNumberAtoms(), this->molecule->GetNumberAtoms()); } } void Cndo2::CheckNumberValenceElectrons(const Molecule& molecule) const{ if(molecule.GetTotalNumberValenceElectrons() % 2 == 1){ stringstream ss; ss << this->errorMessageOddTotalValenceElectrions << molecule.GetTotalNumberValenceElectrons() << "\n"; throw MolDSException(ss.str()); } } void Cndo2::CheckEnableAtomType(const Molecule& molecule) const{ for(int i=0; iGetAtomType(); bool enable = false; for(int j=0; jenableAtomTypes.size(); j++){ if(atomType == this->enableAtomTypes[j]){ enable = true; break; } } if(!enable){ stringstream ss; ss << this->errorMessageNotEnebleAtomType; ss << this->errorMessageAtomType << AtomTypeStr(atomType) << endl; throw MolDSException(ss.str()); } } } void Cndo2::CalcCoreRepulsionEnergy(){ // interaction between atoms double energy = 0.0; for(int i=0; imolecule->GetNumberAtoms(); i++){ for(int j=i+1; jmolecule->GetNumberAtoms(); j++){ energy += this->GetDiatomCoreRepulsionEnergy(i, j); } } this->coreRepulsionEnergy = energy; // interaction between atoms and epcs if(this->molecule->GetNumberEpcs()<=0){return;} energy = 0.0; for(int i=0; imolecule->GetNumberAtoms(); i++){ for(int j=0; jmolecule->GetNumberEpcs(); j++){ energy += this->GetAtomCoreEpcCoulombEnergy(i, j); } } this->coreEpcCoulombEnergy = energy; } double Cndo2::GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); return atomA.GetCoreCharge()*atomB.GetCoreCharge()/distance; } double Cndo2::GetAtomCoreEpcCoulombEnergy(int indexAtom, int indexEpc) const{ // do nothiing return 0.0; } // First derivative of diatomic core repulsion energy. // This derivative is related to the coordinate of atomA. double Cndo2::GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, CartesianType axisA) const{ double value=0.0; const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); value = atomA.GetCoreCharge()*atomB.GetCoreCharge(); value *= (atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA])/distance; value *= -1.0/(distance*distance); return value; } // Second derivative of diatomic core repulsion energy. // Both derivatives are related to the coordinate of atomA. double Cndo2::GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, CartesianType axisA1, CartesianType axisA2) const{ stringstream ss; ss << this->errorMessageGetDiatomCoreRepulsion2ndDerivativeNotImplemented; throw MolDSException(ss.str()); } // See (2) in [G_2004] ((11) in [G_2006]) void Cndo2::CalcVdWCorrectionEnergy(){ double value = 0.0; for(int i=0; imolecule->GetNumberAtoms(); i++){ for(int j=i+1; jmolecule->GetNumberAtoms(); j++){ value += this->GetDiatomVdWCorrectionEnergy(i, j); } } this->vdWCorrectionEnergy = value; } // See damping function in (2) in [G_2004] ((11) in [G_2006]) double Cndo2::GetVdwDampingValue(double vdWDistance, double distance) const{ double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); return 1.0/(1.0+exp(-1.0*dampingFactor*(distance/vdWDistance - 1.0))); } // See damping function in (2) in [G_2004] ((11) in [G_2006]) double Cndo2::GetVdwDampingValue1stDerivative(double vdWDistance, double distance) const{ double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); return (dampingFactor/vdWDistance) *exp(-1.0*dampingFactor*(distance/vdWDistance - 1.0)) /(1.0+exp(-1.0*dampingFactor*(distance/vdWDistance - 1.0))) /(1.0+exp(-1.0*dampingFactor*(distance/vdWDistance - 1.0))); } // See damping function in (2) in [G_2004] ((11) in [G_2006]) double Cndo2::GetVdwDampingValue2ndDerivative(double vdWDistance, double distance) const{ double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); double exponent = -1.0*dampingFactor*(distance/vdWDistance - 1.0); double pre = dampingFactor/vdWDistance; double dominator = 1.0+exp(exponent); return 2.0*pre*pre*exp(2.0*exponent)/(dominator*dominator*dominator) - pre*pre*exp( exponent)/(dominator*dominator); } // See (2) in [G_2004] ((11) in [G_2006]) double Cndo2::GetDiatomVdWCorrectionEnergy(int indexAtomA, int indexAtomB) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double vdWDistance = atomA.GetVdWRadii() + atomB.GetVdWRadii(); double vdWCoefficients = 2.0*atomA.GetVdWCoefficient()*atomB.GetVdWCoefficient() /(atomA.GetVdWCoefficient()+atomB.GetVdWCoefficient()); double damping = this->GetVdwDampingValue(vdWDistance, distance); double scalingFactor = Parameters::GetInstance()->GetVdWScalingFactorSCF(); return -1.0*scalingFactor*vdWCoefficients*damping /(distance*distance*distance*distance*distance*distance); } // First derivative of the vdW correction related to the coordinate of atom A. // See (2) in [G_2004] ((11) in [G_2006]). double Cndo2::GetDiatomVdWCorrection1stDerivative(int indexAtomA, int indexAtomB, CartesianType axisA) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double vdWDistance = atomA.GetVdWRadii() + atomB.GetVdWRadii(); double vdWCoefficients = 2.0*atomA.GetVdWCoefficient()*atomB.GetVdWCoefficient() /(atomA.GetVdWCoefficient()+atomB.GetVdWCoefficient()); double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); double damping = this->GetVdwDampingValue(vdWDistance, distance); double damping1stDerivative = this->GetVdwDampingValue1stDerivative(vdWDistance, distance); double value=0.0; double tmp = distance*distance*distance*distance*distance*distance; value += 6.0*damping/(tmp*distance) -damping1stDerivative/tmp; value *= vdWCoefficients; value *= Parameters::GetInstance()->GetVdWScalingFactorSCF(); value *= (atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA])/distance; return value; } // Second derivative of the vdW correction. // Both derivative sare related to the coordinate of atom A. // See (2) in [G_2004] ((11) in [G_2006]). double Cndo2::GetDiatomVdWCorrection2ndDerivative(int indexAtomA, int indexAtomB, CartesianType axisA1, CartesianType axisA2) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double dCartesian1 = atomA.GetXyz()[axisA1] - atomB.GetXyz()[axisA1]; double dCartesian2 = atomA.GetXyz()[axisA2] - atomB.GetXyz()[axisA2]; double vdWDistance = atomA.GetVdWRadii() + atomB.GetVdWRadii(); double vdWScalingFacotor = Parameters::GetInstance()->GetVdWScalingFactorSCF(); double vdWCoefficients = 2.0*atomA.GetVdWCoefficient()*atomB.GetVdWCoefficient() /(atomA.GetVdWCoefficient()+atomB.GetVdWCoefficient()); double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); double damping = this->GetVdwDampingValue(vdWDistance, distance); double damping1stDerivative = this->GetVdwDampingValue1stDerivative(vdWDistance, distance); double damping2ndDerivative = this->GetVdwDampingValue2ndDerivative(vdWDistance, distance); double dis6 = distance*distance*distance*distance*distance*distance; double tmp1 = -6.0*damping /(dis6*distance) + damping1stDerivative/dis6; double tmp2 = 42.0*damping /(dis6*distance*distance) -12.0*damping1stDerivative/(dis6*distance) + damping2ndDerivative/dis6; double pre1=0.0; double pre2=0.0; if(axisA1 != axisA2){ pre1 = -dCartesian1*dCartesian2/(distance*distance*distance); pre2 = dCartesian1*dCartesian2/(distance*distance); } else{ pre1 = 1.0/distance - dCartesian1*dCartesian1/(distance*distance*distance); pre2 = (dCartesian1*dCartesian1)/(distance*distance); } double value= pre1*tmp1 + pre2*tmp2; value *= -1.0*vdWScalingFacotor*vdWCoefficients; return value; } /******* * * Call Cndo2::SetMolecule(Molecule* molecule) at least once, * before this function is called. * *****/ void Cndo2::DoSCF(bool requiresGuess){ this->OutputLog(this->messageStartSCF); double ompStartTime = omp_get_wtime(); this->OutputLog(this->messageIterSCFTitle); #ifdef MOLDS_DBG if(this->molecule == NULL){ throw MolDSException(this->errorMessageMoleculeNotSet); } #endif // temporary matrices for scf double** oldOrbitalElectronPopulation = NULL; double*** diisStoredDensityMatrix = NULL; double*** diisStoredErrorVect = NULL; double** diisErrorProducts = NULL; double** tmpDiisErrorProducts = NULL; double* diisErrorCoefficients = NULL; try{ this->MallocSCFTemporaryMatrices(&oldOrbitalElectronPopulation, &diisStoredDensityMatrix, &diisStoredErrorVect, &diisErrorProducts, &tmpDiisErrorProducts, &diisErrorCoefficients); // calculate electron integral this->CalcGammaAB(this->gammaAB, *this->molecule); this->CalcOverlapAOs(this->overlapAOs, *this->molecule); this->CalcCartesianMatrixByGTOExpansion(this->cartesianMatrix, *this->molecule, STO6G); this->CalcTwoElecsTwoCores(this->twoElecsTwoAtomCores, this->twoElecsAtomEpcCores, *this->molecule); // SCF double rmsDensity=0.0; int maxIterationsSCF = Parameters::GetInstance()->GetMaxIterationsSCF(); bool isGuess=true; bool hasAppliedDIIS=false; bool hasAppliedDamping=false; double diisError=0.0; for(int iterationStep=0; iterationStepCalcAtomicElectronPopulation(this->atomicElectronPopulation, this->orbitalElectronPopulation, *this->molecule); this->UpdateOldOrbitalElectronPopulation(oldOrbitalElectronPopulation, this->orbitalElectronPopulation, this->molecule->GetTotalNumberAOs()); isGuess = (iterationStep==0 && requiresGuess); this->CalcFockMatrix(this->fockMatrix, *this->molecule, this->overlapAOs, this->gammaAB, this->orbitalElectronPopulation, this->atomicElectronPopulation, this->twoElecsTwoAtomCores, isGuess); // diagonalization of the Fock matrix bool calcEigenVectors = true; MolDS_wrappers::Lapack::GetInstance()->Dsyevd(this->fockMatrix, this->energiesMO, this->molecule->GetTotalNumberAOs(), calcEigenVectors); this->CalcOrbitalElectronPopulation(this->orbitalElectronPopulation, *this->molecule, this->fockMatrix); // check convergence bool hasConverged = this->SatisfyConvergenceCriterion(oldOrbitalElectronPopulation, this->orbitalElectronPopulation, this->molecule->GetTotalNumberAOs(), &rmsDensity, iterationStep, diisError, hasAppliedDIIS, hasAppliedDamping); if(hasConverged){ this->OutputLog(this->messageSCFMetConvergence); this->CalcSCFProperties(); this->OutputSCFResults(); break; } else{ if(!isGuess){ this->DoDamp(rmsDensity, hasAppliedDamping, this->orbitalElectronPopulation, oldOrbitalElectronPopulation, *this->molecule); this->DoDIIS(this->orbitalElectronPopulation, oldOrbitalElectronPopulation, diisStoredDensityMatrix, diisStoredErrorVect, diisErrorProducts, tmpDiisErrorProducts, diisErrorCoefficients, diisError, hasAppliedDIIS, Parameters::GetInstance()->GetDiisNumErrorVectSCF(), *this->molecule, iterationStep); } } // SCF fails if(iterationStep==maxIterationsSCF-1){ stringstream ss; ss << this->errorMessageSCFNotConverged << maxIterationsSCF << "\n"; throw MolDSException(ss.str()); } } } catch(MolDSException ex){ this->FreeSCFTemporaryMatrices(&oldOrbitalElectronPopulation, &diisStoredDensityMatrix, &diisStoredErrorVect, &diisErrorProducts, &tmpDiisErrorProducts, &diisErrorCoefficients); throw ex; } this->FreeSCFTemporaryMatrices(&oldOrbitalElectronPopulation, &diisStoredDensityMatrix, &diisStoredErrorVect, &diisErrorProducts, &tmpDiisErrorProducts, &diisErrorCoefficients); double ompEndTime = omp_get_wtime(); this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeSCF.c_str() % (ompEndTime - ompStartTime) % this->messageUnitSec.c_str() % this->messageDoneSCF.c_str()); } void Cndo2::CalcSCFProperties(){ this->CalcAtomicElectronPopulation(this->atomicElectronPopulation, this->orbitalElectronPopulation, *this->molecule); this->CalcCoreRepulsionEnergy(); if(Parameters::GetInstance()->RequiresVdWSCF()){ this->CalcVdWCorrectionEnergy(); } this->CalcElecSCFEnergy(&this->elecSCFEnergy, *this->molecule, this->energiesMO, this->fockMatrix, this->gammaAB, this->coreRepulsionEnergy, this->coreEpcCoulombEnergy, this->vdWCorrectionEnergy); this->CalcCoreDipoleMoment(this->coreDipoleMoment, *this->molecule); this->CalcElectronicDipoleMomentGroundState(this->electronicTransitionDipoleMoments, this->cartesianMatrix, *this->molecule, this->orbitalElectronPopulation, this->overlapAOs); const int groundState = 0; if(Parameters::GetInstance()->RequiresFrequencies() && Parameters::GetInstance()->GetElectronicStateIndexFrequencies() == groundState){ this->CalcNormalModes(this->normalModes, this->normalForceConstants, *this->molecule); } } void Cndo2::CalcNormalModes(double** normalModes, double* normalForceConstants, const Molecule& molecule) const{ stringstream ss; ss << this->errorMessageCalcFrequenciesNormalModesBadTheory; throw MolDSException(ss.str()); } double Cndo2::GetBondingAdjustParameterK(ShellType shellA, ShellType shellB) const{ double value=1.0; if(shellA >= m || shellB >= m){ return this->bondingAdjustParameterK[1]; } return value; } void Cndo2::DoCIS(){ stringstream ss; ss << this->errorMessageCISNotImplemented; throw MolDSException(ss.str()); } void Cndo2::OutputCISResults() const{ stringstream ss; ss << this->errorMessageCISNotImplemented; throw MolDSException(ss.str()); } void Cndo2::CalcCISProperties(){ stringstream ss; ss << this->errorMessageCISNotImplemented; throw MolDSException(ss.str()); } // elecState=0 means ground state double Cndo2::GetElectronicEnergy(int elecState) const{ int groundState = 0; if(elecState==groundState){ return this->elecSCFEnergy; } else{ #ifdef MOLDS_DBG if(this->excitedEnergies == NULL){ throw MolDSException(this->errorMessageGetElectronicEnergyNULLCISEnergy); } #endif int numberExcitedStates = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); if(numberExcitedStates < elecState){ stringstream ss; ss << this->errorMessageGetElectronicEnergyEnergyNotCalculated; ss << this->errorMessageGetElectronicEnergySetElecState << elecState << endl; ss << errorMessageGetElectronicEnergyNumberCISStates << numberExcitedStates << endl; throw MolDSException(ss.str()); } return this->elecSCFEnergy + this->excitedEnergies[elecState-1]; } } double Cndo2::GetCoreRepulsionEnergy() const{ return this->coreRepulsionEnergy; } double Cndo2::GetVdWCorrectionEnergy() const{ return this->vdWCorrectionEnergy; } double const* const* const* Cndo2::GetForce(const vector& elecStates){ this->CalcForce(elecStates); return this->matrixForce; } double const* const* Cndo2::GetForce(int elecState){ vector elecStates; elecStates.push_back(elecState); this->CalcForce(elecStates); return this->matrixForce[0]; } void Cndo2::CalcTwoElecsTwoCores(double****** twoElecsTwoAtomCores, double****** twoElecsAtomEpcCores, const Molecule& molecule) const{ // do nothing for CNDO, INDO, and ZINDO/S. // two electron two core integrals are not needed for CNDO, INDO, and ZINDO/S. } void Cndo2::CalcForce(const vector& elecStates){ stringstream ss; ss << this->errorMessageCalcForceNotImplemented; throw MolDSException(ss.str()); } void Cndo2::FreeSCFTemporaryMatrices(double*** oldOrbitalElectronPopulation, double**** diisStoredDensityMatrix, double**** diisStoredErrorVect, double*** diisErrorProducts, double*** tmpDiisErrorProducts, double** diisErrorCoefficients) const{ int diisNumErrorVect = Parameters::GetInstance()->GetDiisNumErrorVectSCF(); MallocerFreer::GetInstance()->Free(oldOrbitalElectronPopulation, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(diisStoredDensityMatrix, diisNumErrorVect, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(diisStoredErrorVect, diisNumErrorVect, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Free(diisErrorProducts, diisNumErrorVect+1, diisNumErrorVect+1); MallocerFreer::GetInstance()->Free(tmpDiisErrorProducts, diisNumErrorVect+1, diisNumErrorVect+1); MallocerFreer::GetInstance()->Free(diisErrorCoefficients, diisNumErrorVect+1); } void Cndo2::MallocSCFTemporaryMatrices(double*** oldOrbitalElectronPopulation, double**** diisStoredDensityMatrix, double**** diisStoredErrorVect, double*** diisErrorProducts, double*** tmpDiisErrorProducts, double** diisErrorCoefficients){ int diisNumErrorVect = Parameters::GetInstance()->GetDiisNumErrorVectSCF(); MallocerFreer::GetInstance()->Malloc(oldOrbitalElectronPopulation, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); if(0Malloc(diisStoredDensityMatrix, diisNumErrorVect, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Malloc(diisStoredErrorVect, diisNumErrorVect, this->molecule->GetTotalNumberAOs(), this->molecule->GetTotalNumberAOs()); MallocerFreer::GetInstance()->Malloc(diisErrorProducts, diisNumErrorVect+1, diisNumErrorVect+1); MallocerFreer::GetInstance()->Malloc(tmpDiisErrorProducts, diisNumErrorVect+1, diisNumErrorVect+1); MallocerFreer::GetInstance()->Malloc(diisErrorCoefficients, diisNumErrorVect+1); } } /*** * * see ref. [P_1980] for diis methods. * */ void Cndo2::DoDIIS(double** orbitalElectronPopulation, double const* const* oldOrbitalElectronPopulation, double*** diisStoredDensityMatrix, double*** diisStoredErrorVect, double** diisErrorProducts, double** tmpDiisErrorProducts, double* diisErrorCoefficients, double& diisError, bool& hasAppliedDIIS, int diisNumErrorVect, const Molecule& molecule, int step) const{ const int totalNumberAOs = molecule.GetTotalNumberAOs(); const double diisStartError = Parameters::GetInstance()->GetDiisStartErrorSCF(); const double diisEndError = Parameters::GetInstance()->GetDiisEndErrorSCF(); if( 0 < diisNumErrorVect){ #pragma omp parallel sections { #pragma omp section { memmove(&diisStoredDensityMatrix[0][0][0], &diisStoredDensityMatrix[1][0][0], sizeof(diisStoredDensityMatrix[0][0][0])* (diisNumErrorVect-1)*totalNumberAOs*totalNumberAOs); } #pragma omp section { memmove(&diisStoredErrorVect[0][0][0], &diisStoredErrorVect[1][0][0], sizeof(diisStoredErrorVect[0][0][0])* (diisNumErrorVect-1)*totalNumberAOs*totalNumberAOs); } } MolDS_wrappers::Blas::GetInstance()->Dcopy(totalNumberAOs*totalNumberAOs, &orbitalElectronPopulation[0][0], &diisStoredDensityMatrix[diisNumErrorVect-1][0][0]); MolDS_wrappers::Blas::GetInstance()->Dcopy(totalNumberAOs*totalNumberAOs, &orbitalElectronPopulation[0][0], &diisStoredErrorVect[diisNumErrorVect-1][0][0]); MolDS_wrappers::Blas::GetInstance()->Daxpy(totalNumberAOs*totalNumberAOs, -1.0, &oldOrbitalElectronPopulation[0][0], &diisStoredErrorVect[diisNumErrorVect-1][0][0]); for(int mi=0; miDgemv(diisNumErrorVect, totalNumberAOs*totalNumberAOs, &diisStoredErrorVect[0][0], &diisStoredErrorVect[diisNumErrorVect-1][0][0], &diisErrorProducts[diisNumErrorVect-1][0]); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int mi=0; miDamax(totalNumberAOs*totalNumberAOs, &diisStoredErrorVect[diisNumErrorVect-1][0][0]); hasAppliedDIIS = false; if(diisNumErrorVect <= step && diisEndErrorDsysv(tmpDiisErrorProducts, diisErrorCoefficients, diisNumErrorVect+1); }catch(MolDSException ex){ if(ex.HasKey(LapackInfo) && ex.GetKeyValue(LapackInfo) > 0){ // DIIS matrix is now singular, so not taking DIIS step. hasAppliedDIIS = false; return; } else{ throw ex; } } const bool isColumnMajor = true; const int incrementX = 1, incrementY = 1; MolDS_wrappers::Blas::GetInstance()->Dgemv(isColumnMajor, totalNumberAOs*totalNumberAOs, diisNumErrorVect, 1.0, &diisStoredDensityMatrix[0][0], &diisErrorCoefficients[0], incrementX, 0.0, &orbitalElectronPopulation[0][0], incrementY); } } } void Cndo2::DoDamp(double rmsDensity, bool& hasAppliedDamping, double** orbitalElectronPopulation, double const* const* oldOrbitalElectronPopulation, const Molecule& molecule) const{ double dampingThresh = Parameters::GetInstance()->GetDampingThreshSCF(); double dampingWeight = Parameters::GetInstance()->GetDampingWeightSCF(); int totalNumberAOs = molecule.GetTotalNumberAOs(); hasAppliedDamping = false; if(0.0 < dampingWeight && dampingThresh < rmsDensity){ hasAppliedDamping = true; stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int j=0; jGetEV2AU(); int totalNumberAOs = this->molecule->GetTotalNumberAOs(); int totalNumberOccs = this->molecule->GetTotalNumberValenceElectrons()/2; this->OutputLog(this->messageEnergyMOTitle); for(int mo=0; momessageUnOcc; if(mo < totalNumberOccs){ occUnOcc = this->messageOcc; } this->OutputLog(boost::format("%s\t%d\t%s\t%e\t%e\n") % this->messageEnergyMO % mo % occUnOcc % this->energiesMO[mo] % (this->energiesMO[mo]/eV2AU) ); } this->OutputLog("\n"); } void Cndo2::OutputSCFEnergies() const{ double eV2AU = Parameters::GetInstance()->GetEV2AU(); // electronic energy this->OutputLog(this->messageElecEnergyTitle); this->OutputLog(boost::format("%s\t%e\t%e\n") % this->messageElecEnergy % this->elecSCFEnergy % (this->elecSCFEnergy/eV2AU)); if(Parameters::GetInstance()->RequiresVdWSCF() && this->molecule->GetNumberEpcs()<=0){ this->OutputLog(this->messageNoteElecEnergyVdW); } else if(Parameters::GetInstance()->RequiresVdWSCF() && 0molecule->GetNumberEpcs()){ this->OutputLog(this->messageNoteElecEnergyEpcVdW); } else if(!Parameters::GetInstance()->RequiresVdWSCF() && 0molecule->GetNumberEpcs()){ this->OutputLog(this->messageNoteElecEnergyEpc); } else{ this->OutputLog(this->messageNoteElecEnergy); } // output core repulsion energy this->OutputLog(this->messageCoreRepulsionTitle); this->OutputLog(boost::format("%s\t%e\t%e\n\n") % this->messageCoreRepulsion % this->coreRepulsionEnergy % (this->coreRepulsionEnergy/eV2AU)); // output coulomb interaction between atoms and epcs if(0molecule->GetNumberEpcs()){ this->OutputLog(this->messageCoreEpcCoulombTitle); this->OutputLog(boost::format("%s\t%e\t%e\n\n") % this->messageCoreEpcCoulomb % this->coreEpcCoulombEnergy % (this->coreEpcCoulombEnergy/eV2AU)); } // output van der Waals correction if(Parameters::GetInstance()->RequiresVdWSCF()){ this->OutputLog(this->messageVdWCorrectionTitle); this->OutputLog(boost::format("%s\t%e\t%e\n\n") % this->messageVdWCorrection % this->vdWCorrectionEnergy % (this->vdWCorrectionEnergy/eV2AU)); } } void Cndo2::OutputSCFDipole() const{ int groundState=0; double debye2AU = Parameters::GetInstance()->GetDebye2AU(); double magnitude = 0.0; double temp = 0.0; // output total dipole moment temp = 0.0; temp += pow(this->electronicTransitionDipoleMoments[groundState][groundState][XAxis]+this->coreDipoleMoment[XAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[groundState][groundState][YAxis]+this->coreDipoleMoment[YAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis]+this->coreDipoleMoment[ZAxis],2.0); magnitude = sqrt(temp); this->OutputLog(this->messageTotalDipoleMomentTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n\n") % this->messageTotalDipoleMoment % (this->electronicTransitionDipoleMoments[groundState][groundState][XAxis]+this->coreDipoleMoment[XAxis]) % (this->electronicTransitionDipoleMoments[groundState][groundState][YAxis]+this->coreDipoleMoment[YAxis]) % (this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis]+this->coreDipoleMoment[ZAxis]) % magnitude % ((this->electronicTransitionDipoleMoments[groundState][groundState][XAxis]+this->coreDipoleMoment[XAxis])/debye2AU) % ((this->electronicTransitionDipoleMoments[groundState][groundState][YAxis]+this->coreDipoleMoment[YAxis])/debye2AU) % ((this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis]+this->coreDipoleMoment[ZAxis])/debye2AU) % (magnitude/debye2AU)); // output electronic dipole moment temp = 0.0; temp += pow(this->electronicTransitionDipoleMoments[groundState][groundState][XAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[groundState][groundState][YAxis],2.0); temp += pow(this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis],2.0); magnitude = sqrt(temp); this->OutputLog(this->messageElectronicDipoleMomentTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n\n") % this->messageElectronicDipoleMoment % this->electronicTransitionDipoleMoments[groundState][groundState][XAxis] % this->electronicTransitionDipoleMoments[groundState][groundState][YAxis] % this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis] % magnitude % (this->electronicTransitionDipoleMoments[groundState][groundState][XAxis]/debye2AU) % (this->electronicTransitionDipoleMoments[groundState][groundState][YAxis]/debye2AU) % (this->electronicTransitionDipoleMoments[groundState][groundState][ZAxis]/debye2AU) % (magnitude/debye2AU)); // output core dipole moment temp = 0.0; temp += pow(this->coreDipoleMoment[XAxis],2.0); temp += pow(this->coreDipoleMoment[YAxis],2.0); temp += pow(this->coreDipoleMoment[ZAxis],2.0); magnitude = sqrt(temp); this->OutputLog(this->messageCoreDipoleMomentTitle); this->OutputLog(boost::format("%s\t\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n\n") % this->messageCoreDipoleMoment % this->coreDipoleMoment[XAxis] % this->coreDipoleMoment[YAxis] % this->coreDipoleMoment[ZAxis] % magnitude % (this->coreDipoleMoment[XAxis]/debye2AU) % (this->coreDipoleMoment[YAxis]/debye2AU) % (this->coreDipoleMoment[ZAxis]/debye2AU) % (magnitude/debye2AU)); } void Cndo2::OutputSCFMulliken() const{ int groundState = 0; this->OutputLog(this->messageMullikenAtomsTitle); for(int a=0; amolecule->GetNumberAtoms(); a++){ Atom* atom = this->molecule->GetAtom(a); this->OutputLog(boost::format("%s\t%d\t%d\t%s\t%e\t%e\n") % this->messageMullikenAtomsSCF % groundState % a % AtomTypeStr(atom->GetAtomType()) % atom->GetCoreCharge() % (atom->GetCoreCharge()-atomicElectronPopulation[a])); } this->OutputLog("\n"); } void Cndo2::OutputNormalModes(double const* const* normalModes, double const* normalForceConstants, const Molecule& molecule) const{ int hessianDim = CartesianType_end*molecule.GetNumberAtoms(); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double kayser2AU = Parameters::GetInstance()->GetKayser2AU(); // output in mass-weighted coordinates this->OutputLog(this->messageNormalModesTitle); this->OutputLog(this->messageNormalModesUnitsMassWeighted); for(int i=0; i0) this->OutputLog(boost::format("\t%s\t%d\t%e\t%e\t") % this->messageNormalModesMassWeighted % i % sqrt(normalForceConstants[i]) % (sqrt(normalForceConstants[i])/kayser2AU)); else this->OutputLog(boost::format("\t%s\t%d\t%ei\t%ei\t") % this->messageNormalModesMassWeighted % i % sqrt(fabs(normalForceConstants[i])) % (sqrt(fabs(normalForceConstants[i]))/kayser2AU)); // normal modes for(int a=0; aGetCoreMass()); for(int j=XAxis; jOutputLog(boost::format("\t%e") % normalModes[i][hessianIndex]); } } this->OutputLog("\n"); } this->OutputLog(this->messageNormalModesImaginaryFrequencies); this->OutputLog("\n"); // output in non-mass-weighted coordinates this->OutputLog(this->messageNormalModesTitle); this->OutputLog(this->messageNormalModesUnitsNonMassWeighted); for(int i=0; i0) this->OutputLog(boost::format("\t%s\t%d\t%e\t%e\t") % this->messageNormalModesNonMassWeighted % i % sqrt(normalForceConstants[i]) % (sqrt(normalForceConstants[i])/kayser2AU)); else this->OutputLog(boost::format("\t%s\t%d\t%ei\t%ei\t") % this->messageNormalModesNonMassWeighted % i % sqrt(fabs(normalForceConstants[i])) % (sqrt(fabs(normalForceConstants[i]))/kayser2AU)); double normSquare=0.0; for(int a=0; aGetCoreMass()); for(int j=XAxis; jGetCoreMass()); for(int j=XAxis; jOutputLog(boost::format("\t%e") % (normalModes[i][hessianIndex]/(sqrtCoreMass*ang2AU*norm))); } } this->OutputLog("\n"); } this->OutputLog(this->messageNormalModesImaginaryFrequencies); this->OutputLog("\n"); } void Cndo2::OutputSCFResults() const{ this->OutputMOEnergies(); this->OutputSCFEnergies(); this->OutputSCFDipole(); this->OutputSCFMulliken(); // ToDo: output eigen-vectors of the Hartree Fock matrix // Normal modes and frequencies const int groundState = 0; if(Parameters::GetInstance()->RequiresFrequencies() && Parameters::GetInstance()->GetElectronicStateIndexFrequencies() == groundState){ this->OutputNormalModes(this->normalModes, this->normalForceConstants, *this->molecule); } // output MOs if(Parameters::GetInstance()->RequiresMOPlot()){ MolDS_base_loggers::MOLogger* moLogger = new MolDS_base_loggers::MOLogger(*this->molecule, this->fockMatrix, this->theory); moLogger->DrawMO(*(Parameters::GetInstance()->GetIndecesMOPlot())); delete moLogger; } } void Cndo2::CalcElecSCFEnergy(double* elecSCFEnergy, const Molecule& molecule, double const* energiesMO, double const* const* fockMatrix, double const* const* gammaAB, double coreRepulsionEnergy, double coreEpcCoulombEnergy, double vdWCorrectionEnergy) const{ double electronicEnergy = 0.0; // use density matrix for electronic energy int totalNumberAOs = this->molecule->GetTotalNumberAOs(); double** fMatrix = NULL; double** hMatrix = NULL; double** dammyOrbitalElectronPopulation = NULL; double* dammyAtomicElectronPopulation = NULL; try{ MallocerFreer::GetInstance()->Malloc(&fMatrix, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Malloc(&hMatrix, totalNumberAOs,totalNumberAOs); MallocerFreer::GetInstance()->Malloc(&dammyOrbitalElectronPopulation, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Malloc(&dammyAtomicElectronPopulation, molecule.GetNumberAtoms()); bool isGuess = false; this->CalcFockMatrix(fMatrix, molecule, this->overlapAOs, this->gammaAB, this->orbitalElectronPopulation, this->atomicElectronPopulation, this->twoElecsTwoAtomCores, isGuess); this->CalcFockMatrix(hMatrix, molecule, this->overlapAOs, this->gammaAB, dammyOrbitalElectronPopulation, dammyAtomicElectronPopulation, this->twoElecsTwoAtomCores, isGuess); for(int i=0; iorbitalElectronPopulation[j][i]* (fMatrix[i][j] + hMatrix[i][j]); } } electronicEnergy *= 0.5; } catch(MolDSException ex){ this->FreeElecEnergyMatrices(&fMatrix, &hMatrix, &dammyOrbitalElectronPopulation, &dammyAtomicElectronPopulation ); throw ex; } this->FreeElecEnergyMatrices(&fMatrix, &hMatrix, &dammyOrbitalElectronPopulation, &dammyAtomicElectronPopulation ); // use two electrons integrals for electronic energy /* for(int mo=0; moGetMolecularIntegralElement(moA, moA, moB, moB, molecule, fockMatrix, gammaAB); electronicEnergy += 1.0*this->GetMolecularIntegralElement(moA, moB, moB, moA, molecule, fockMatrix, gammaAB); } } */ *elecSCFEnergy = electronicEnergy +coreRepulsionEnergy +coreEpcCoulombEnergy +vdWCorrectionEnergy; } void Cndo2::FreeElecEnergyMatrices(double*** fMatrix, double*** hMatrix, double*** dammyOrbitalElectronPopulation, double** dammyAtomicElectronPopulation ) const{ int totalNumberAOs = this->molecule->GetTotalNumberAOs(); MallocerFreer::GetInstance()->Free(fMatrix, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(hMatrix, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(dammyOrbitalElectronPopulation, totalNumberAOs, totalNumberAOs); MallocerFreer::GetInstance()->Free(dammyAtomicElectronPopulation, this->molecule->GetNumberAtoms()); } // The order of moI, moJ, moK, moL is consistent with Eq. (9) in [RZ_1973] double Cndo2::GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const{ double value = 0.0; for(int A=0; AmessageDiisApplied : ""; string dampingOnOff = hasAppliedDamping ? this->messageDampingApplied : ""; this->OutputLog(boost::format("%s%d\t%e\t%e\t%s\t\t%s\n") % this->messageIterSCF.c_str() % times % *rmsDensity % diisError % diisOnOff % dampingOnOff); if(*rmsDensity < Parameters::GetInstance()->GetThresholdSCF()){ satisfy = true; } return satisfy; } /********* * * * Upper right part of the Fock matrix is only caluculated. * * * ******/ void Cndo2::CalcFockMatrix(double** fockMatrix, const Molecule& molecule, double const* const* overlapAOs, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ int totalNumberAOs = molecule.GetTotalNumberAOs(); int totalNumberAtoms = molecule.GetNumberAtoms(); MallocerFreer::GetInstance()->Initialize(fockMatrix, totalNumberAOs, totalNumberAOs); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int A=0; AGetFockDiagElement(atomA, A, mu, molecule, gammaAB, orbitalElectronPopulation, atomicElectronPopulation, twoElecsTwoAtomCores, isGuess); } else if(mu < nu){ // upper right part fockMatrix[mu][nu] = this->GetFockOffDiagElement(atomA, atomB, A, B, mu, nu, molecule, gammaAB, overlapAOs, orbitalElectronPopulation, twoElecsTwoAtomCores, isGuess); } else{ // lower left part (not calculated) } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } } } if(errorStream.str().empty()){ int tag = mu; int source = calcRank; int dest = mpiHeadRank; double* buff = &fockMatrix[mu][mu]; MolDS_mpi::molds_mpi_int num = totalNumberAOs-mu; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buff, num, source, tag); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buff, num, dest, tag); } } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } double* buff = &fockMatrix[0][0]; MolDS_mpi::molds_mpi_int num = totalNumberAOs*totalNumberAOs; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); /* this->OutputLog("fock matrix\n"); for(int o=0; oOutputLog(boost::format("%lf\t") % fockMatrix[o][p]); } this->OutputLog("\n"); } this->OutputLog("\n\n"); */ } double Cndo2::GetFockDiagElement(const Atom& atomA, int indexAtomA, int mu, const Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ double value; int firstAOIndexA = atomA.GetFirstAOIndex(); value = atomA.GetCoreIntegral(atomA.GetValence(mu-firstAOIndexA), gammaAB[indexAtomA][indexAtomA], isGuess, this->theory); if(!isGuess){ double temp = atomicElectronPopulation[indexAtomA] -0.5*orbitalElectronPopulation[mu][mu]; value += temp*gammaAB[indexAtomA][indexAtomA]; temp = 0.0; for(int BB=0; BBGetBondingAdjustParameterK(atomA.GetValenceShellType(), atomB.GetValenceShellType()); double bondParameter = 0.5*K*(atomA.GetBondingParameter() + atomB.GetBondingParameter()); value = bondParameter*overlapAOs[mu][nu]; if(!isGuess){ value -= 0.5*orbitalElectronPopulation[mu][nu]*gammaAB[indexAtomA][indexAtomB]; } return value; } void Cndo2::TransposeFockMatrixMatrix(double** transposedFockMatrix) const{ const int totalNumberAOs = this->molecule->GetTotalNumberAOs(); for(int i=0; ifockMatrix[i][j]; } } } void Cndo2::CalcOrbitalElectronPopulation(double** orbitalElectronPopulation, const Molecule& molecule, double const* const* fockMatrix) const{ const int totalNumberAOs = molecule.GetTotalNumberAOs(); const int numberTotalValenceElectrons = molecule.GetTotalNumberValenceElectrons(); MallocerFreer::GetInstance()->Initialize(orbitalElectronPopulation, totalNumberAOs, totalNumberAOs); bool isMatrixAColumnMajor = false; bool isMatrixATransposed = true; bool isLowerTriangularPartMatrixCUsed = false; double alpha = 2.0, beta = 0.0; MolDS_wrappers::Blas::GetInstance()->Dsyrk(totalNumberAOs, numberTotalValenceElectrons/2, isMatrixAColumnMajor, isMatrixATransposed, isLowerTriangularPartMatrixCUsed, alpha, fockMatrix, beta, orbitalElectronPopulation); /* this->OutputLog("orbital population\n"); for(int mu=0; muOutputLog(boost::format("%lf\t") % orbitalElectronPopulation[mu][nu]); } this->OutputLog("\n"); } this->OutputLog("\n"); */ } void Cndo2::CalcAtomicElectronPopulation(double* atomicElectronPopulation, double const* const* orbitalElectronPopulation, const Molecule& molecule) const{ int totalNumberAtoms = molecule.GetNumberAtoms(); MallocerFreer::GetInstance()->Initialize(atomicElectronPopulation, totalNumberAtoms); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int A=0; AGetFirstAOIndex(); int numberAOs = molecule.GetAtom(A)->GetValenceSize(); for(int i=firstAOIndex; iOutputLog(boost::format("P_AA[%d]=%lf\n") % A % atomicElectronPopulation[A]); } } // calculate gammaAB matrix. (B.56) and (B.62) in J. A. Pople book. void Cndo2::CalcGammaAB(double** gammaAB, const Molecule& molecule) const{ int totalAtomNumber = molecule.GetNumberAtoms(); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int A=0; Atheory); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int B=A; Btheory); double value = 0.0; double R = molecule.GetDistanceAtoms(A, B); double temp = 0.0; if(R>0.0){ // (B.56) value = pow(0.5*R, 2.0*na); value *= this->GetReducedOverlapAOs(2*na-1, 0, 2.0*orbitalExponentA*R, 0); for(int l=1; l<=2*nb; l++){ temp = 0.0; temp = l; temp *= pow(2.0*orbitalExponentB, 2*nb-l); temp /= Factorial(2*nb-l)*2.0*nb; temp *= pow(0.5*R, 2.0*nb-l+2.0*na); temp *= this->GetReducedOverlapAOs(2*na-1, 2*nb-l, 2.0*orbitalExponentA*R, 2.0*orbitalExponentB*R); value -= temp; } value *= pow(2.0*orbitalExponentA, 2.0*na+1.0); value /= Factorial(2*na); } else{ // (B.62) value = Factorial(2*na-1); value /= pow(2.0*orbitalExponentA, 2.0*na); for(int l=1; l<=2*nb; l++){ temp = l; temp *= pow(2.0*orbitalExponentB, 2*nb-l); temp *= Factorial(2*na+2*nb-l-1); temp /= Factorial(2*nb-l); temp /= 2.0*nb; temp /= pow( 2.0*orbitalExponentA + 2.0*orbitalExponentB, 2.0*(na+nb)-l ); value -= temp; } value *= pow(2.0*orbitalExponentA, 2.0*na+1); value /= Factorial(2*na); } gammaAB[A][B] = value; } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } } } if(errorStream.str().empty()){ int tag = A; int source = calcRank; int dest = mpiHeadRank; double* buff = &gammaAB[A][A]; MolDS_mpi::molds_mpi_int num = totalAtomNumber-A; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buff, num, source, tag); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buff, num, dest, tag); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } double* buff = &gammaAB[0][0]; MolDS_mpi::molds_mpi_int num = totalAtomNumber*totalAtomNumber; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int A=0; AOutputLog("gamma matrix\n"); for(int A=0; AOutputLog(boost::format("gammaAB[%d][%d]=%lf\n") % A % B % gammaAB[A][B]); } this->OutputLog("\n"); } this->OutputLog("\n"); */ } void Cndo2::CalcCoreDipoleMoment(double* coreDipoleMoment, const Molecule& molecule) const{ for(int i=0; iGetCoreCharge() *(molecule.GetAtom(A)->GetXyz()[i] - molecule.GetXyzCOC()[i]); } } } void Cndo2::CalcElectronicDipoleMomentGroundState(double*** electronicTransitionDipoleMoments, double const* const* const* cartesianMatrix, const Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs) const{ int groundState = 0; this->CalcElectronicTransitionDipoleMoment(electronicTransitionDipoleMoments[groundState][groundState], groundState, groundState, NULL, NULL, cartesianMatrix, molecule, orbitalElectronPopulation, overlapAOs, NULL); } void Cndo2::CalcElectronicTransitionDipoleMoment(double* transitionDipoleMoment, int to, int from, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs, double const* groundStateDipole) const{ int groundState = 0; if(from == groundState && to == groundState){ double const* centerOfDipole = molecule.GetXyzCOC(); int totalAONumber = molecule.GetTotalNumberAOs(); transitionDipoleMoment[XAxis] = 0.0; transitionDipoleMoment[YAxis] = 0.0; transitionDipoleMoment[ZAxis] = 0.0; transitionDipoleMoment[XAxis] -= MolDS_wrappers::Blas::GetInstance()->Ddot(totalAONumber*totalAONumber, &orbitalElectronPopulation[0][0], &cartesianMatrix[XAxis][0][0]); transitionDipoleMoment[YAxis] -= MolDS_wrappers::Blas::GetInstance()->Ddot(totalAONumber*totalAONumber, &orbitalElectronPopulation[0][0], &cartesianMatrix[YAxis][0][0]); transitionDipoleMoment[ZAxis] -= MolDS_wrappers::Blas::GetInstance()->Ddot(totalAONumber*totalAONumber, &orbitalElectronPopulation[0][0], &cartesianMatrix[ZAxis][0][0]); // set orign of dipole double temp = MolDS_wrappers::Blas::GetInstance()->Ddot(totalAONumber*totalAONumber, &orbitalElectronPopulation[0][0], &overlapAOs[0][0]); transitionDipoleMoment[XAxis] += centerOfDipole[XAxis]*temp; transitionDipoleMoment[YAxis] += centerOfDipole[YAxis]*temp; transitionDipoleMoment[ZAxis] += centerOfDipole[ZAxis]*temp; } else{ stringstream ss; ss << this->errorMessageCalcElectronicTransitionDipoleMomentBadState; ss << this->errorMessageFromState << from << endl; ss << this->errorMessageToState << to << endl; throw MolDSException(ss.str()); } } // calculate Cartesian matrix between atomic orbitals. // The analytic Cartesian matrix is calculated with Gaussian expansion technique written in [DY_1977] void Cndo2::CalcCartesianMatrixByGTOExpansion(double*** cartesianMatrix, const Molecule& molecule, STOnGType stonG) const{ int totalAONumber = molecule.GetTotalNumberAOs(); int totalAtomNumber = molecule.GetNumberAtoms(); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int A=0; ACalcCartesianMatrixElementsByGTOExpansion(cartesianMatrix[XAxis][mu][nu], cartesianMatrix[YAxis][mu][nu], cartesianMatrix[ZAxis][mu][nu], atomA, a, atomB, b, stonG); } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } } } } if(errorStream.str().empty()){ int tagX = A* CartesianType_end + XAxis; int tagY = A* CartesianType_end + YAxis; int tagZ = A* CartesianType_end + ZAxis; int source = calcRank; int dest = mpiHeadRank; double* buffX = &cartesianMatrix[XAxis][firstAOIndexA][0]; double* buffY = &cartesianMatrix[YAxis][firstAOIndexA][0]; double* buffZ = &cartesianMatrix[ZAxis][firstAOIndexA][0]; MolDS_mpi::molds_mpi_int num = numValenceAOsA*totalAONumber; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buffX, num, source, tagX); asyncCommunicator.SetRecvedMessage(buffY, num, source, tagY); asyncCommunicator.SetRecvedMessage(buffZ, num, source, tagZ); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buffX, num, dest, tagX); asyncCommunicator.SetSentMessage(buffY, num, dest, tagY); asyncCommunicator.SetSentMessage(buffZ, num, dest, tagZ); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } double* buff = &cartesianMatrix[0][0][0]; MolDS_mpi::molds_mpi_int num = CartesianType_end*totalAONumber*totalAONumber; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); /* // communication to collect all matrix data on head-rank int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); if(mpiRank == mpiHeadRank){ // receive the matrix data from other ranks for(int mu=0; muRecv(source, tagX, cartesianMatrix[XAxis][mu], totalAONumber); MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tagY, cartesianMatrix[YAxis][mu], totalAONumber); MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tagZ, cartesianMatrix[ZAxis][mu], totalAONumber); } } else{ // send the matrix data to head-rank for(int mu=0; muSend(dest, tagX, cartesianMatrix[XAxis][mu], totalAONumber); MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tagY, cartesianMatrix[YAxis][mu], totalAONumber); MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tagZ, cartesianMatrix[ZAxis][mu], totalAONumber); } } // broadcast all matrix data to all rank int root=mpiHeadRank; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&cartesianMatrix[0][0][0], CartesianType_end*totalAONumber*totalAONumber, root); */ } // Calculate elements of Cartesian matrix between atomic orbitals. // The analytic Cartesian matrix is calculated with Gaussian expansion technique written in [DY_1977] void Cndo2::CalcCartesianMatrixElementsByGTOExpansion(double& xComponent, double& yComponent, double& zComponent, const Atom& atomA, int valenceIndexA, const Atom& atomB, int valenceIndexB, STOnGType stonG) const{ xComponent=0.0; yComponent=0.0; zComponent=0.0; ShellType shellTypeA = atomA.GetValenceShellType(); ShellType shellTypeB = atomB.GetValenceShellType(); OrbitalType valenceOrbitalA = atomA.GetValence(valenceIndexA); OrbitalType valenceOrbitalB = atomB.GetValence(valenceIndexB); double orbitalExponentA = atomA.GetOrbitalExponent(atomA.GetValenceShellType(), valenceOrbitalA, this->theory); double orbitalExponentB = atomB.GetOrbitalExponent(atomB.GetValenceShellType(), valenceOrbitalB, this->theory); double gaussianExponentA = 0.0; double gaussianExponentB = 0.0; double overlapSASB = 0.0; double dX = atomA.GetXyz()[XAxis] - atomB.GetXyz()[XAxis]; double dY = atomA.GetXyz()[YAxis] - atomB.GetXyz()[YAxis]; double dZ = atomA.GetXyz()[ZAxis] - atomB.GetXyz()[ZAxis]; double rAB = sqrt(dX*dX + dY*dY + dZ*dZ); double temp = 0.0; double tempX = 0.0; double tempY = 0.0; double tempZ = 0.0; for(int i=0; i<=stonG; i++){ for(int j=0; j<=stonG; j++){ temp = GTOExpansionSTO::GetInstance()->GetCoefficient(stonG, shellTypeA, valenceOrbitalA, i); temp *= GTOExpansionSTO::GetInstance()->GetCoefficient(stonG, shellTypeB, valenceOrbitalB, j); gaussianExponentA = (orbitalExponentA*orbitalExponentA) * GTOExpansionSTO::GetInstance()->GetExponent(stonG, shellTypeA, valenceOrbitalA, i); gaussianExponentB = (orbitalExponentB*orbitalExponentB) * GTOExpansionSTO::GetInstance()->GetExponent(stonG, shellTypeB, valenceOrbitalB, j); overlapSASB = this->GetGaussianOverlapAOsSASB(gaussianExponentA, gaussianExponentB, rAB); tempX = this->GetGaussianCartesianMatrix(atomA.GetAtomType(), valenceOrbitalA, gaussianExponentA, atomA.GetXyz(), atomB.GetAtomType(), valenceOrbitalB, gaussianExponentB, atomB.GetXyz(), rAB, overlapSASB, XAxis); tempY = this->GetGaussianCartesianMatrix(atomA.GetAtomType(), valenceOrbitalA, gaussianExponentA, atomA.GetXyz(), atomB.GetAtomType(), valenceOrbitalB, gaussianExponentB, atomB.GetXyz(), rAB, overlapSASB, YAxis); tempZ = this->GetGaussianCartesianMatrix(atomA.GetAtomType(), valenceOrbitalA, gaussianExponentA, atomA.GetXyz(), atomB.GetAtomType(), valenceOrbitalB, gaussianExponentB, atomB.GetXyz(), rAB, overlapSASB, ZAxis); xComponent += temp*tempX; yComponent += temp*tempY; zComponent += temp*tempZ; } } } // calculate gaussian Caretesian integrals. double Cndo2::GetGaussianCartesianMatrix(AtomType atomTypeA, OrbitalType valenceOrbitalA, double gaussianExponentA, double const* xyzA, AtomType atomTypeB, OrbitalType valenceOrbitalB, double gaussianExponentB, double const* xyzB, double rAB, CartesianType axis) const{ double overlapSASB = this->GetGaussianOverlapAOsSASB(gaussianExponentA, gaussianExponentB, rAB); return this->GetGaussianCartesianMatrix(atomTypeA, valenceOrbitalA, gaussianExponentA, xyzA, atomTypeB, valenceOrbitalB, gaussianExponentB, xyzB, rAB, overlapSASB, axis); } // calculate gaussian Caretesian integrals. double Cndo2::GetGaussianCartesianMatrix(AtomType atomTypeA, OrbitalType valenceOrbitalA, double gaussianExponentA, double const* xyzA, AtomType atomTypeB, OrbitalType valenceOrbitalB, double gaussianExponentB, double const* xyzB, double rAB, double overlapSASB, CartesianType axis) const{ double value = 0.0; double gauPlusAB = gaussianExponentA+gaussianExponentB; double gauMultAB = gaussianExponentA*gaussianExponentB; double dxyz[CartesianType_end] = {xyzA[XAxis] - xyzB[XAxis], xyzA[YAxis] - xyzB[YAxis], xyzA[ZAxis] - xyzB[ZAxis]}; if(valenceOrbitalA == s && valenceOrbitalB == s){ value = gaussianExponentA*xyzA[axis] + gaussianExponentB*xyzB[axis]; value /= gauPlusAB; value *= overlapSASB; return value; } else if( (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == px) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == s && axis == XAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == py) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == s && axis == YAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == pz) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == s && axis == ZAxis && valenceOrbitalB == dzz) ){ OrbitalType pOrbital; if(axis == XAxis){ pOrbital = px; } else if(axis == YAxis){ pOrbital = py; } else if(axis == ZAxis){ pOrbital = pz; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, pOrbital, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = overlapAOs2/(2.0*sqrt(gaussianExponentA))+xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == s) || (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == s) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == s) || (valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == s) ){ OrbitalType pOrbital; if(axis == XAxis){ pOrbital = px; } else if(axis == YAxis){ pOrbital = py; } else if(axis == ZAxis){ pOrbital = pz; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, pOrbital, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = overlapAOs2/(2.0*sqrt(gaussianExponentB))+xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) ){ double temp1 = gaussianExponentA*xyzA[axis] + gaussianExponentB*xyzB[axis]; double temp2 = gaussianExponentA*xyzA[axis] - gaussianExponentA*xyzB[axis]; double temp3 = gaussianExponentB*xyzA[axis] - gaussianExponentB*xyzB[axis]; value = 0.5*(temp1+temp2-temp3); value -= temp1*temp2*temp3/gauPlusAB; value *= 4.0*sqrt(gauMultAB)/(gauPlusAB*gauPlusAB); value *= overlapSASB; return value; } else if( (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == valenceOrbitalA) ){ CartesianType piDirection; if(valenceOrbitalA == px){ piDirection = XAxis; } else if(valenceOrbitalA == py){ piDirection = YAxis; } else if(valenceOrbitalA == pz){ piDirection = ZAxis; } double temp1 = gaussianExponentA*xyzA[piDirection] - gaussianExponentA*xyzB[piDirection]; double temp2 = gaussianExponentB*xyzA[piDirection] - gaussianExponentB*xyzB[piDirection]; value = 0.5 - temp1*temp2/gauPlusAB; value *= gaussianExponentA*xyzA[axis] + gaussianExponentB*xyzB[axis]; value *= 4.0*sqrt(gauMultAB)/(gauPlusAB*gauPlusAB); value *= overlapSASB; return value; } else if( (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == py) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == pz) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == px) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == pz) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == px) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == py) ){ CartesianType piDirectionA; if(valenceOrbitalA == px){ piDirectionA = XAxis; } else if(valenceOrbitalA == py){ piDirectionA = YAxis; } else if(valenceOrbitalA == pz){ piDirectionA = ZAxis; } double temp1 = gaussianExponentA*xyzA[axis] + gaussianExponentB*xyzB[axis]; double temp2 = gaussianExponentA*xyzA[axis] - gaussianExponentA*xyzB[axis]; value = 0.5 + temp1*temp2/gauPlusAB; value *= gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA]; value *= -4.0*sqrt(gauMultAB)/(gauPlusAB*gauPlusAB); value *= overlapSASB; return value; } else if( (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == py) ){ CartesianType piDirectionB; if(valenceOrbitalB == px){ piDirectionB = XAxis; } else if(valenceOrbitalB == py){ piDirectionB = YAxis; } else if(valenceOrbitalB == pz){ piDirectionB = ZAxis; } double temp1 = gaussianExponentA*xyzA[axis] + gaussianExponentB*xyzB[axis]; double temp2 = gaussianExponentB*xyzA[axis] - gaussianExponentB*xyzB[axis]; value = 0.5 - temp1*temp2/gauPlusAB; value *= gaussianExponentA*xyzA[piDirectionB] - gaussianExponentA*xyzB[piDirectionB]; value *= 4.0*sqrt(gauMultAB)/(gauPlusAB*gauPlusAB); value *= overlapSASB; return value; } else if( (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == pz) ){ CartesianType piDirectionA; CartesianType piDirectionB; if(valenceOrbitalA == px){ piDirectionA = XAxis; } else if(valenceOrbitalA == py){ piDirectionA = YAxis; } else if(valenceOrbitalA == pz){ piDirectionA = ZAxis; } if(valenceOrbitalB == px){ piDirectionB = XAxis; } else if(valenceOrbitalB == py){ piDirectionB = YAxis; } else if(valenceOrbitalB == pz){ piDirectionB = ZAxis; } double temp1 = gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA]; double temp2 = gaussianExponentA*xyzA[axis] + gaussianExponentB*xyzB[axis]; double temp3 = gaussianExponentA*xyzA[piDirectionB] - gaussianExponentA*xyzB[piDirectionB]; value = -4.0*sqrt(gauMultAB)/(gauPlusAB*gauPlusAB*gauPlusAB); value *= temp1*temp2*temp3; value *= overlapSASB; return value; } else if( (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == dzx) ){ CartesianType anotherAxis; if(valenceOrbitalB == dxy){ if(axis == XAxis){ anotherAxis = YAxis; } else{ anotherAxis = XAxis; } } else if(valenceOrbitalB == dyz){ if(axis == YAxis){ anotherAxis = ZAxis; } else{ anotherAxis = YAxis; } } else if(valenceOrbitalB == dzx){ if(axis == ZAxis){ anotherAxis = XAxis; } else{ anotherAxis = ZAxis; } } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*gaussianExponentA*dxyz[axis] -gaussianExponentB*dxyz[axis] +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *dxyz[axis]*dxyz[axis]*dxyz[axis]/gauPlusAB; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentA) *gaussianExponentB*dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == px) || (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == py) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == py) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == px) ){ CartesianType anotherAxis; if(valenceOrbitalA == dxy){ if(axis == XAxis){ anotherAxis = YAxis; } else{ anotherAxis = XAxis; } } else if(valenceOrbitalA == dyz){ if(axis == YAxis){ anotherAxis = ZAxis; } else{ anotherAxis = YAxis; } } else if(valenceOrbitalA == dzx){ if(axis == ZAxis){ anotherAxis = XAxis; } else{ anotherAxis = ZAxis; } } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*gaussianExponentB*dxyz[axis] -gaussianExponentA*dxyz[axis] +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *dxyz[axis]*dxyz[axis]*dxyz[axis]/gauPlusAB; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentB)*gaussianExponentA *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == dzx) ){ CartesianType anotherAxis1; CartesianType anotherAxis2; if(axis == XAxis){ anotherAxis1 = YAxis; anotherAxis2 = ZAxis; } else if(axis == YAxis){ anotherAxis1 = XAxis; anotherAxis2 = ZAxis; } else if(axis == ZAxis){ anotherAxis1 = XAxis; anotherAxis2 = YAxis; } double overlapAOs1=0.0; overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5+gaussianExponentB*gaussianExponentB*dxyz[axis]*dxyz[axis]/gauPlusAB; value *= 8.0*gaussianExponentA*gaussianExponentA*sqrt(gaussianExponentA) *gaussianExponentB*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == px) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == py) ){ CartesianType anotherAxis1; CartesianType anotherAxis2; if(axis == XAxis){ anotherAxis1 = YAxis; anotherAxis2 = ZAxis; } else if(axis == YAxis){ anotherAxis1 = XAxis; anotherAxis2 = ZAxis; } else if(axis == ZAxis){ anotherAxis1 = XAxis; anotherAxis2 = YAxis; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5+gaussianExponentA*gaussianExponentA*dxyz[axis]*dxyz[axis]/gauPlusAB; value *= 8.0*gaussianExponentB*gaussianExponentB*sqrt(gaussianExponentB) *gaussianExponentA*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == px && axis == YAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == px && axis == ZAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == py && axis == XAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == py && axis == ZAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == pz && axis == XAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == pz && axis == YAxis && valenceOrbitalB == dzz) ){ OrbitalType dOrbital; if( (valenceOrbitalA == py && axis == XAxis) || (valenceOrbitalA == px && axis == YAxis) ){ dOrbital = dxy; } else if( (valenceOrbitalA == py && axis == ZAxis) || (valenceOrbitalA == pz && axis == YAxis) ){ dOrbital = dyz; } else if( (valenceOrbitalA == px && axis == ZAxis) || (valenceOrbitalA == pz && axis == XAxis) ){ dOrbital = dzx; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, dOrbital, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = overlapAOs2/(2.0*sqrt(gaussianExponentA))+xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == px) || (valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == px) || (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == py) || (valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == py) || (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == pz) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == pz) ){ OrbitalType dOrbital; if( (valenceOrbitalB == py && axis == XAxis) || (valenceOrbitalB == px && axis == YAxis) ){ dOrbital = dxy; } else if( (valenceOrbitalB == py && axis == ZAxis) || (valenceOrbitalB == pz && axis == YAxis) ){ dOrbital = dyz; } else if( (valenceOrbitalB == px && axis == ZAxis) || (valenceOrbitalB == pz && axis == XAxis) ){ dOrbital = dzx; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, dOrbital, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = overlapAOs2/(2.0*sqrt(gaussianExponentB))+xyzB[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == dxxyy){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5-2.0*gauMultAB*(dxyz[XAxis]*dxyz[XAxis])/gauPlusAB; value += 0.5*(gaussianExponentA*gaussianExponentA)*((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB; value += (gauMultAB*dxyz[XAxis] *gauMultAB*dxyz[XAxis]) *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(gauPlusAB*gauPlusAB); value *= 4.0*sqrt(gaussianExponentA)*gaussianExponentB/(gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == px){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5-2.0*gauMultAB*(dxyz[XAxis]*dxyz[XAxis])/gauPlusAB; value += 0.5*(gaussianExponentB*gaussianExponentB)*((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB; value += (gauMultAB*dxyz[XAxis] *gauMultAB*dxyz[XAxis]) *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(gauPlusAB*gauPlusAB); value *= 4.0*sqrt(gaussianExponentB)*gaussianExponentA/(gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == dxxyy){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5-2.0*gauMultAB*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB; value += 0.5*(gaussianExponentA*gaussianExponentA)*((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/gauPlusAB; value += (gauMultAB*dxyz[YAxis] *gauMultAB*dxyz[YAxis]) *((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/(gauPlusAB*gauPlusAB); value *= -4.0*sqrt(gaussianExponentA)*gaussianExponentB/(gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == py){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5-2.0*gauMultAB*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB; value += 0.5*(gaussianExponentB*gaussianExponentB)*((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/gauPlusAB; value += (gauMultAB*dxyz[YAxis] *gauMultAB*dxyz[YAxis]) *((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/(gauPlusAB*gauPlusAB); value *= -4.0*sqrt(gaussianExponentB)*gaussianExponentA/(gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == dxxyy){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])); value += gaussianExponentB*gaussianExponentB*dxyz[ZAxis]*dxyz[ZAxis] *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])) /gauPlusAB; value *= 4.0*gaussianExponentA*gaussianExponentA*sqrt(gaussianExponentA) *gaussianExponentB/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == pz){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])); value += gaussianExponentA*gaussianExponentA*dxyz[ZAxis]*dxyz[ZAxis] *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])) /gauPlusAB; value *= 4.0*gaussianExponentB*gaussianExponentB*sqrt(gaussianExponentB) *gaussianExponentA/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == px && axis == XAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == py && axis == YAxis && valenceOrbitalB == dzz) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5 +2.0*gauMultAB*(dxyz[axis]*dxyz[axis])/gauPlusAB +0.5*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gauMultAB*gauMultAB*dxyz[axis]*dxyz[axis]/(gauPlusAB*gauPlusAB)) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])); value *= 4.0*sqrt(gaussianExponentA)*gaussianExponentB/(gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == px) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == py) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5 +2.0*gauMultAB*(dxyz[axis]*dxyz[axis])/gauPlusAB +0.5*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gauMultAB*gauMultAB*dxyz[axis]*dxyz[axis]/(gauPlusAB*gauPlusAB)) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])); value *= 4.0*sqrt(gaussianExponentB)*gaussianExponentA/(gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == pz && axis == ZAxis && valenceOrbitalB == dzz){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 1.0 -4.0*gauMultAB*(dxyz[axis]*dxyz[axis])/gauPlusAB +0.5*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gauMultAB*gauMultAB*dxyz[axis]*dxyz[axis]/(gauPlusAB*gauPlusAB)) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])); value *= 4.0*sqrt(gaussianExponentA)*gaussianExponentB/(gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == pz){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 1.0 -4.0*gauMultAB*(dxyz[axis]*dxyz[axis])/gauPlusAB +0.5*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gauMultAB*gauMultAB*dxyz[axis]*dxyz[axis]/(gauPlusAB*gauPlusAB)) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis])-(dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])); value *= 4.0*sqrt(gaussianExponentB)*gaussianExponentA/(gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == valenceOrbitalA) ){ CartesianType anotherAxis; if(valenceOrbitalB == dxy){ if(axis == XAxis){ anotherAxis = YAxis; } else{ anotherAxis = XAxis; } } else if(valenceOrbitalB == dyz){ if(axis == YAxis){ anotherAxis = ZAxis; } else{ anotherAxis = YAxis; } } else if(valenceOrbitalB == dzx){ if(axis == ZAxis){ anotherAxis = XAxis; } else{ anotherAxis = ZAxis; } } double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double gauMinsAB = gaussianExponentA-gaussianExponentB; value = 0.5*gauMinsAB*dxyz[axis] +gauMinsAB*gauMultAB *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB; value *= 8.0*gauMultAB/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) ){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == valenceOrbitalA) ){ CartesianType anotherAxis; if(axis == XAxis){ anotherAxis = YAxis; } else{ anotherAxis = XAxis; } double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double gauMinsAB = gaussianExponentA-gaussianExponentB; value = gauMinsAB*dxyz[axis] -gauMinsAB*gauMultAB *((dxyz[axis]*dxyz[axis]) - (dxyz[anotherAxis]*dxyz[anotherAxis]))*dxyz[axis]/gauPlusAB; value *= 4.0*gauMultAB/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == valenceOrbitalA) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == valenceOrbitalA) ){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double gauMinsAB = gaussianExponentA-gaussianExponentB; value = gauMinsAB*dxyz[axis] -gauMinsAB*gauMultAB *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))*dxyz[axis]/gauPlusAB; value *= 4.0*gauMultAB/(3.0*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == valenceOrbitalA) { double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double gauMinsAB = gaussianExponentA-gaussianExponentB; value = 2.0*gauMinsAB*dxyz[axis] -gauMinsAB*gauMultAB *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))*dxyz[axis]/gauPlusAB; value *= 8.0*gauMultAB/(3.0*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == dzx) ){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double gauMinsAB = gaussianExponentA-gaussianExponentB; value = -8.0*(gaussianExponentA*gauMultAB*gaussianExponentB)*dxyz[XAxis]*dxyz[YAxis]*dxyz[ZAxis] *gauMinsAB/(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == dzx) ){ CartesianType anotherAxis1; CartesianType anotherAxis2; if(valenceOrbitalA == dxy && valenceOrbitalB == dyz){ anotherAxis1 = YAxis; anotherAxis2 = ZAxis; } else if(valenceOrbitalA == dyz && valenceOrbitalB == dzx){ anotherAxis1 = ZAxis; anotherAxis2 = XAxis; } else if(valenceOrbitalA == dzx && valenceOrbitalB == dxy){ anotherAxis1 = XAxis; anotherAxis2 = YAxis; } else if(valenceOrbitalA == dyz && valenceOrbitalB == dxy){ anotherAxis1 = YAxis; anotherAxis2 = XAxis; } else if(valenceOrbitalA == dzx && valenceOrbitalB == dyz){ anotherAxis1 = ZAxis; anotherAxis2 = YAxis; } else if(valenceOrbitalA == dxy && valenceOrbitalB == dzx){ anotherAxis1 = XAxis; anotherAxis2 = ZAxis; } double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == dxy) ){ CartesianType anotherAxis1; CartesianType anotherAxis2; if(valenceOrbitalA == dyz && valenceOrbitalB == dxy){ anotherAxis1 = YAxis; anotherAxis2 = ZAxis; } else if(valenceOrbitalA == dzx && valenceOrbitalB == dyz){ anotherAxis1 = ZAxis; anotherAxis2 = XAxis; } else if(valenceOrbitalA == dxy && valenceOrbitalB == dzx){ anotherAxis1 = XAxis; anotherAxis2 = YAxis; } else if(valenceOrbitalA == dxy && valenceOrbitalB == dyz){ anotherAxis1 = YAxis; anotherAxis2 = XAxis; } else if(valenceOrbitalA == dyz && valenceOrbitalB == dzx){ anotherAxis1 = ZAxis; anotherAxis2 = YAxis; } else if(valenceOrbitalA == dzx && valenceOrbitalB == dxy){ anotherAxis1 = XAxis; anotherAxis2 = ZAxis; } double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == dxy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*gauPlusAB -(gaussianExponentA*gaussianExponentA)*gaussianExponentB*(dxyz[XAxis]*dxyz[XAxis])/gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB); value *= 8.0*gauMultAB*dxyz[YAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*gauPlusAB -(gaussianExponentB*gaussianExponentB)*gaussianExponentA*(dxyz[XAxis]*dxyz[XAxis])/gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB); value *= -8.0*gauMultAB*dxyz[YAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == dxy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5*gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB); value *= 8.0*gauMultAB*dxyz[XAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5*gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB); value *= -8.0*gauMultAB*dxyz[XAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == dxy) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 8.0*(gaussianExponentA*gaussianExponentA*gaussianExponentA*gaussianExponentA) *(gaussianExponentB*gaussianExponentB*gaussianExponentB) *dxyz[XAxis]*dxyz[YAxis]*dxyz[ZAxis] *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == dxxyy) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == dxxyy) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -8.0*(gaussianExponentA*gaussianExponentA*gaussianExponentA) *(gaussianExponentB*gaussianExponentB*gaussianExponentB*gaussianExponentB) *dxyz[XAxis]*dxyz[YAxis]*dxyz[ZAxis] *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == dyz){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5*gaussianExponentA +(gaussianExponentA*gaussianExponentA)*gaussianExponentB*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB); value *= 8.0*gauMultAB*dxyz[ZAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5*gaussianExponentB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB); value *= -8.0*gauMultAB*dxyz[ZAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == dzx){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5*gaussianExponentA +(gaussianExponentA*gaussianExponentA)*gaussianExponentB*(dxyz[XAxis]*dxyz[XAxis])/gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/(2.0*gauPlusAB); value *= -8.0*gauMultAB*dxyz[ZAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = -0.5*gaussianExponentB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA*(dxyz[YAxis]*dxyz[YAxis])/gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/(2.0*gauPlusAB); value *= 8.0*gauMultAB*dxyz[ZAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == dyz){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gauMultAB*((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB+1.0; value *= 4.0*gaussianExponentA*(gaussianExponentB*gaussianExponentB)*dxyz[YAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gauMultAB*((dxyz[XAxis]*dxyz[XAxis])-(dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB+1.0; value *= -4.0*gaussianExponentB*(gaussianExponentA*gaussianExponentA)*dxyz[YAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == dzx){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gauMultAB*((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/gauPlusAB+1.0; value *= -4.0*gaussianExponentA*(gaussianExponentB*gaussianExponentB)*dxyz[XAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gauMultAB*((dxyz[YAxis]*dxyz[YAxis])-(dxyz[XAxis]*dxyz[XAxis]))/gauPlusAB+1.0; value *= 4.0*gaussianExponentB*(gaussianExponentA*gaussianExponentA)*dxyz[XAxis]/(gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if( (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == dzx) || (valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == dxy) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]); value *= dxyz[XAxis]*dxyz[YAxis]*dxyz[ZAxis]; value *= 8.0*(gaussianExponentA*gaussianExponentA*gaussianExponentA*gaussianExponentA) *(gaussianExponentB*gaussianExponentB*gaussianExponentB); value /= sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dyz && axis == XAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == dzx && axis == YAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == dxy && axis == ZAxis && valenceOrbitalB == dzz) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]); value *= dxyz[XAxis]*dxyz[YAxis]*dxyz[ZAxis]; value *= -8.0*(gaussianExponentB*gaussianExponentB*gaussianExponentB*gaussianExponentB)*(gaussianExponentA*gaussianExponentA*gaussianExponentA); value /= sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == dxy) || (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == dxy) ){ CartesianType anotherAxis; if(axis == XAxis){ anotherAxis = YAxis; } else if(axis == YAxis){ anotherAxis = XAxis; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = 0.5*(gaussianExponentB-gaussianExponentA) +3.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB *(dxyz[axis]*dxyz[axis])/(gauPlusAB*gauPlusAB) +gaussianExponentA*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB) +(gaussianExponentA*gaussianExponentA*gaussianExponentA)*(gaussianExponentB*gaussianExponentB)*(dxyz[axis]*dxyz[axis]) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB); value *= 8.0*gauMultAB*dxyz[anotherAxis]/(sqrt(3.0)*gauPlusAB*gauPlusAB*gauPlusAB); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dxy && axis == XAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == dxy && axis == YAxis && valenceOrbitalB == dzz) ){ CartesianType anotherAxis; if(axis == XAxis){ anotherAxis = YAxis; } else if(axis == YAxis){ anotherAxis = XAxis; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); double gauMinsAB = gaussianExponentA-gaussianExponentB; value = 0.5*gauMinsAB +3.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA *(dxyz[axis]*dxyz[axis])/(gauPlusAB*gauPlusAB) +gaussianExponentB*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB) +(gaussianExponentB*gaussianExponentB*gaussianExponentB)*(gaussianExponentA*gaussianExponentA)*(dxyz[axis]*dxyz[axis]) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(gauPlusAB*gauPlusAB); value *= -8.0*gauMultAB*dxyz[anotherAxis]/(sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB)); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == dzx) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentB-0.5*gaussianExponentA +gaussianExponentA*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB) +(gaussianExponentA*gaussianExponentA*gaussianExponentA) *(gaussianExponentB*gaussianExponentB*dxyz[axis]*dxyz[axis]) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB); value *= 8.0*gauMultAB*dxyz[ZAxis] /(sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB)); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dyz && axis == YAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == dzx && axis == XAxis && valenceOrbitalB == dzz) ){ double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentA-0.5*gaussianExponentB +gaussianExponentB*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB) +(gaussianExponentB*gaussianExponentB*gaussianExponentB)*(gaussianExponentA*gaussianExponentA*dxyz[axis]*dxyz[axis]) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB); value *= -8.0*gauMultAB*dxyz[ZAxis] /(sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB)); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == dyz) || (valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == dzx) ){ CartesianType anotherAxis; if(valenceOrbitalB == dyz){ anotherAxis = YAxis; } else if(valenceOrbitalB == dzx){ anotherAxis = XAxis; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentA-0.5*gaussianExponentB -3.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB *dxyz[axis]*dxyz[axis]/(gauPlusAB*gauPlusAB) +gaussianExponentA*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB) +(gaussianExponentA*gaussianExponentA*gaussianExponentA) *(gaussianExponentB*gaussianExponentB*dxyz[axis]*dxyz[axis]) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB); value *= 8.0*gauMultAB*dxyz[anotherAxis] /(sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB)); value *= overlapSASB; value += xyzB[axis]*overlapAOs1; return value; } else if( (valenceOrbitalA == dyz && axis == ZAxis && valenceOrbitalB == dzz) || (valenceOrbitalA == dzx && axis == ZAxis && valenceOrbitalB == dzz) ){ CartesianType anotherAxis; if(valenceOrbitalA == dyz){ anotherAxis = YAxis; } else if(valenceOrbitalA == dzx){ anotherAxis = XAxis; } double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentB-0.5*gaussianExponentA -3.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[axis]*dxyz[axis]/(gauPlusAB*gauPlusAB) +gaussianExponentB*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/(2.0*gauPlusAB) +(gaussianExponentB*gaussianExponentB*gaussianExponentB) *(gaussianExponentA*gaussianExponentA*dxyz[axis]*dxyz[axis]) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis])) /(gauPlusAB*gauPlusAB); value *= -8.0*gauMultAB*dxyz[anotherAxis] /(sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB)); value *= overlapSASB; value += xyzA[axis]*overlapAOs1; return value; } else if(valenceOrbitalA == dzz && axis == XAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentB - gaussianExponentA +gaussianExponentA*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *((dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB; value *= 4.0*gauMultAB*dxyz[XAxis]/(gauPlusAB*gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == XAxis && valenceOrbitalB == dzz){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentA - gaussianExponentB +gaussianExponentB*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *((dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB; value *= -4.0*gauMultAB*dxyz[XAxis]/(gauPlusAB*gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dzz && axis == YAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentB - gaussianExponentA +gaussianExponentA*(gaussianExponentB*gaussianExponentB) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gaussianExponentA*gaussianExponentA)*gaussianExponentB *((dxyz[YAxis]*dxyz[YAxis]) - (dxyz[XAxis]*dxyz[XAxis]))/gauPlusAB; value *= -4.0*gauMultAB*dxyz[YAxis]/(gauPlusAB*gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == YAxis && valenceOrbitalB == dzz){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = gaussianExponentA - gaussianExponentB +gaussianExponentB*(gaussianExponentA*gaussianExponentA) *(2.0*(dxyz[ZAxis]*dxyz[ZAxis]) - (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]))/gauPlusAB +(gaussianExponentB*gaussianExponentB)*gaussianExponentA *((dxyz[YAxis]*dxyz[YAxis]) - (dxyz[XAxis]*dxyz[XAxis]))/gauPlusAB; value *= 4.0*gauMultAB*dxyz[YAxis]/(gauPlusAB*gauPlusAB*gauPlusAB*sqrt(3.0)); value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dzz && axis == ZAxis && valenceOrbitalB == dxxyy){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]); value *= -8.0*(gaussianExponentA*gaussianExponentA*gaussianExponentA)*(gaussianExponentB*gaussianExponentB)*dxyz[ZAxis]; value /= sqrt(3.0)*gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB; value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else if(valenceOrbitalA == dxxyy && axis == ZAxis && valenceOrbitalB == dzz){ double axisAverage = (gaussianExponentA*xyzA[axis]+gaussianExponentB*xyzB[axis])/gauPlusAB; double overlapAOs1 = this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dxyz[XAxis], dxyz[YAxis], dxyz[ZAxis], rAB, overlapSASB); value = (dxyz[XAxis]*dxyz[XAxis]) - (dxyz[YAxis]*dxyz[YAxis]); value *= 8.0*(gaussianExponentA*gaussianExponentA)*(gaussianExponentB*gaussianExponentB*gaussianExponentB)*dxyz[ZAxis]; value /= sqrt(3.0)*gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB; value *= overlapSASB; value += axisAverage*overlapAOs1; return value; } else{ stringstream ss; ss << this->errorMessageGetGaussianCartesianMatrixBadOrbital; ss << this->errorMessageAtomA; ss << this->errorMessageAtomType << AtomTypeStr(atomTypeA) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(valenceOrbitalA) << endl; ss << this->errorMessageAtomB; ss << this->errorMessageAtomType << AtomTypeStr(atomTypeB) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(valenceOrbitalB) << endl; ss << this->errorMessageCartesianType << CartesianTypeStr(axis) << endl; throw MolDSException(ss.str()); } return value; } void Cndo2::FreeDiatomicOverlapAOsAndRotatingMatrix(double*** diatomicOverlapAOs, double*** rotatingMatrix) const{ // free MallocerFreer::GetInstance()->Free(diatomicOverlapAOs, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(rotatingMatrix, OrbitalType_end, OrbitalType_end); } // calculate OverlapAOs matrix between different configurations, S^{AO}_{\mu\nu}. // \mu and \nu are AOs belonging to left and right hand side configurations, respectively. // S^{AO}_{\mu\nu} = 0 when \mu and \nu belong different atom. // Note that rhs-moledule is this->molecule (current configuration) // and lhs-molecule is another molecule (another configuration). void Cndo2::CalcOverlapAOsWithAnotherConfiguration(double** overlapAOs, const Molecule& lhsMolecule) const{ const Molecule* rhsMolecule = this->molecule; if(lhsMolecule.GetTotalNumberAOs() != rhsMolecule->GetTotalNumberAOs()){ stringstream ss; ss << this->errorMessageCalcOverlapAOsDifferentConfigurationsDiffAOs; ss << this->errorMessageLhs << lhsMolecule.GetTotalNumberAOs() << endl; ss << this->errorMessageRhs << rhsMolecule->GetTotalNumberAOs() << endl; throw MolDSException(ss.str()); } if(lhsMolecule.GetNumberAtoms() != rhsMolecule->GetNumberAtoms()){ stringstream ss; ss << this->errorMessageCalcOverlapAOsDifferentConfigurationsDiffAtoms; ss << this->errorMessageLhs << lhsMolecule.GetNumberAtoms() << endl; ss << this->errorMessageRhs << rhsMolecule->GetNumberAtoms() << endl; throw MolDSException(ss.str()); } #ifdef MOLDS_DBG if(overlapAOs == NULL){ throw MolDSException(this->errorMessageCalcOverlapAOsDifferentConfigurationsOverlapAOsNULL); } #endif int totalAONumber = lhsMolecule.GetTotalNumberAOs(); int totalAtomNumber = lhsMolecule.GetNumberAtoms(); MallocerFreer::GetInstance()->Initialize(overlapAOs, totalAONumber, totalAONumber); stringstream ompErrors; #pragma omp parallel { double** diatomicOverlapAOs = NULL; double** rotatingMatrix = NULL; try{ // malloc MallocerFreer::GetInstance()->Malloc(&diatomicOverlapAOs, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&rotatingMatrix, OrbitalType_end, OrbitalType_end); // calculation overlapAOs matrix for(int mu=0; muGetAtom(A); int firstAOIndexLhsAtom = lhsAtom.GetFirstAOIndex(); int firstAOIndexRhsAtom = rhsAtom.GetFirstAOIndex(); for(int i=0; iGetOverlapAOsElementByGTOExpansion(lhsAtom, i, rhsAtom, j, STO6G); overlapAOs[mu][nu] = value; } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } this->FreeDiatomicOverlapAOsAndRotatingMatrix(&diatomicOverlapAOs, &rotatingMatrix); } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // calculate OverlapMOs matrix between different electronic-structure, S^{MO}_{ij}. // i and j are MOs belonging to left and right hand side electronic-structures, respectively. // Note that rhs-electronic-structure is this electronic-structure // and lhs-electronic-structure is another electronic-structure. void Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double** overlapMOs, double const* const* overlapAOs, const ElectronicStructure& lhsElectronicStructure) const{ const ElectronicStructure* rhsElectronicStructure = this; double const* const* rhsFockMatrix = this->fockMatrix; double const* const* lhsFockMatrix = lhsElectronicStructure.GetFockMatrix(); int totalAONumber = this->molecule->GetTotalNumberAOs(); int usedMONumber = this->molecule->GetTotalNumberValenceElectrons()/2 +Parameters::GetInstance()->GetActiveVirCIS(); MallocerFreer::GetInstance()->Initialize(overlapMOs, totalAONumber, totalAONumber); double** tmpMatrix=NULL; try{ MallocerFreer::GetInstance()->Malloc(&tmpMatrix,totalAONumber,totalAONumber); bool isColumnMajorOverlapAOs = false; bool isColumnMajorRhsFock = true; double alpha=1.0; double beta=0.0; MolDS_wrappers::Blas::GetInstance()->Dgemm(isColumnMajorOverlapAOs, isColumnMajorRhsFock, totalAONumber,usedMONumber,totalAONumber, alpha, overlapAOs, rhsFockMatrix, beta, tmpMatrix); MolDS_wrappers::Blas::GetInstance()->Dgemm(usedMONumber,totalAONumber,totalAONumber, lhsFockMatrix, tmpMatrix, overlapMOs); } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&tmpMatrix,totalAONumber,totalAONumber); throw ex; } MallocerFreer::GetInstance()->Free(&tmpMatrix,totalAONumber,totalAONumber); } // calculate OverlapSingletSDs matrix between different electronic-structure, S^{SSD}_{ij}. // i and j are singlet SDs belonging to left and right hand side electronic-structures, respectively. // The index i=0 means the Hartree-Fock state. // This overlapsingletSDs are calculated from overlapMOs. // Note that rhs-electronic-structure is this electronic-structure // and lhs-electronic-structure is another electronic-structure. void Cndo2::CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, double const* const* overlapMOs) const{ stringstream ss; ss << this->errorMessageNonExcitedStates; throw MolDSException(ss.str()); } // calculate overlapESs (ES means eigenstate) matrix between different electronic-structure, S^{ES}_{ij}. // i and j are singlet SDs belonging to left and right hand side electronic-structures, respectively. // The index i=0 means the ground state. // This overlapESs is calculated from the overlapsingletSDs. // Note that rhs-electronic-structure is this electronic-structure // and lhs-electronic-structure is another electronic-structure. void Cndo2::CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, double const* const* overlapSingletSDs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const{ stringstream ss; ss << this->errorMessageNonExcitedStates; throw MolDSException(ss.str()); } // calculate OverlapAOs matrix. E.g. S_{\mu\nu} in (3.74) in J. A. Pople book. void Cndo2::CalcOverlapAOs(double** overlapAOs, const Molecule& molecule) const{ int totalAONumber = molecule.GetTotalNumberAOs(); int totalAtomNumber = molecule.GetNumberAtoms(); MallocerFreer::GetInstance()->Initialize(overlapAOs, totalAONumber, totalAONumber); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int A=0; AMalloc(&diatomicOverlapAOs, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&rotatingMatrix, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpDiatomicOverlapAOs, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpOldDiatomicOverlapAOs, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpVectorBC, OrbitalType_end*OrbitalType_end); bool symmetrize = false; #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int B=A+1; BCalcDiatomicOverlapAOsInDiatomicFrame(diatomicOverlapAOs, atomA, atomB); this->CalcRotatingMatrix(rotatingMatrix, atomA, atomB); this->RotateDiatmicOverlapAOsToSpaceFrame(diatomicOverlapAOs, rotatingMatrix, tmpDiatomicOverlapAOs, tmpOldDiatomicOverlapAOs, tmpMatrixBC, tmpVectorBC); this->SetOverlapAOsElement(overlapAOs, diatomicOverlapAOs, atomA, atomB, symmetrize); } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } this->FreeDiatomicOverlapAOsAndRotatingMatrix(&diatomicOverlapAOs, &rotatingMatrix); MallocerFreer::GetInstance()->Free(&tmpDiatomicOverlapAOs, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpOldDiatomicOverlapAOs, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpVectorBC, OrbitalType_end*OrbitalType_end); } } if(errorStream.str().empty()){ int tag = A; int source = calcRank; int dest = mpiHeadRank; double* buff = overlapAOs[firstAOIndexA]; MolDS_mpi::molds_mpi_int num = totalAONumber*numValenceAOs; if(mpiRank == mpiHeadRank && mpiRank != calcRank){ asyncCommunicator.SetRecvedMessage(buff, num, source, tag); } if(mpiRank != mpiHeadRank && mpiRank == calcRank){ asyncCommunicator.SetSentMessage(buff, num, dest, tag); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } double* buff = &overlapAOs[0][0]; MolDS_mpi::molds_mpi_int num = totalAONumber*totalAONumber; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(buff, num, mpiHeadRank); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int mu=0; muOutputLog("overlapAOs matrix\n"); for(int o=0; oOutputLog(boost::format("%lf\t") % overlapAOs[o][p]); } this->OutputLog("\n"); } this->OutputLog("\n"); */ } // First derivative of diatomic overlapAOs integrals between AOs in space fixed flame. // The OverlapAOs matrix is S_{\mu\nu} in (3.74) in J. A. Pople book. // Note that this method can not treat d-obitals // because CalcRotatingMatrix1stDerivatives can not treat d-orbitals. void Cndo2::CalcDiatomicOverlapAOs1stDerivatives(double*** diatomicOverlapAOs1stDerivs, double** tmpDiaOverlapAOsInDiaFrame, double** tmpDiaOverlapAOs1stDerivInDiaFrame, double** tmpRotMat, double** tmpRotMat1stDeriv, double*** tmpRotMat1stDerivs, double** tmpRotatedDiatomicOverlap, double* tmpRotatedDiatomicOverlapVec, double** tmpMatrixBC, double* tmpVectorBC, const Atom& atomA, const Atom& atomB) const{ double cartesian[CartesianType_end] = {atomA.GetXyz()[XAxis] - atomB.GetXyz()[XAxis], atomA.GetXyz()[YAxis] - atomB.GetXyz()[YAxis], atomA.GetXyz()[ZAxis] - atomB.GetXyz()[ZAxis]}; double R = this->molecule->GetDistanceAtoms(atomA, atomB); this->CalcDiatomicOverlapAOsInDiatomicFrame(tmpDiaOverlapAOsInDiaFrame, atomA, atomB); this->CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(tmpDiaOverlapAOs1stDerivInDiaFrame, atomA, atomB); this->CalcRotatingMatrix(tmpRotMat, atomA, atomB); this->CalcRotatingMatrix1stDerivatives(tmpRotMat1stDerivs, atomA, atomB); // rotate (fast algorithm, see also slow algorithm shown later) int incrementOne = 1; bool isColumnMajorRotatingMatrix = false; bool isColumnMajorDiaOverlapAOs = false; double alpha = 0.0; double beta = 0.0; for(int c=0; cDcopy(OrbitalType_end*OrbitalType_end, &tmpRotMat1stDerivs[0][0][c], CartesianType_end, &tmpRotMat1stDeriv[0][0], incrementOne); alpha = cartesian[c]/R; beta = 0.0; MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorRotatingMatrix, isColumnMajorDiaOverlapAOs, !isColumnMajorRotatingMatrix, OrbitalType_end, OrbitalType_end, OrbitalType_end, OrbitalType_end, alpha, tmpRotMat, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpRotMat, beta, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC); alpha = 1.0; beta = 1.0; MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorRotatingMatrix, isColumnMajorDiaOverlapAOs, !isColumnMajorRotatingMatrix, OrbitalType_end, OrbitalType_end, OrbitalType_end, OrbitalType_end, alpha, tmpRotMat1stDeriv, tmpDiaOverlapAOsInDiaFrame, tmpRotMat, beta, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC); MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorRotatingMatrix, isColumnMajorDiaOverlapAOs, !isColumnMajorRotatingMatrix, OrbitalType_end, OrbitalType_end, OrbitalType_end, OrbitalType_end, alpha, tmpRotMat, tmpDiaOverlapAOsInDiaFrame, tmpRotMat1stDeriv, beta, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC); MolDS_wrappers::Blas::GetInstance()->Dcopy(OrbitalType_end*OrbitalType_end, &tmpRotatedDiatomicOverlap[0][0], incrementOne, &diatomicOverlapAOs1stDerivs[0][0][c], CartesianType_end); } /* // rotate (slow) for(int i=0; iCalcDiatomicOverlapAOs1stDerivatives(diatomicOverlapAOs1stDerivs, tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpRotMat, tmpRotMat1stDeriv, tmpRotMat1stDerivs, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC, *this->molecule->GetAtom(indexAtomA), *this->molecule->GetAtom(indexAtomB)); } // Second derivative of diatomic overlapAOs integrals between AOs in space fixed flame. // The OverlapAOs matrix is S_{\mu\nu} in (3.74) in J. A. Pople book. // Note that this method can not treat d-obitals // because CalcRotatingMatrix1stDerivatives can not treat d-orbitals. void Cndo2::CalcDiatomicOverlapAOs2ndDerivatives(double**** diatomicOverlapAOs2ndDerivs, double** tmpDiaOverlapAOsInDiaFrame, double** tmpDiaOverlapAOs1stDerivInDiaFrame, double** tmpDiaOverlapAOs2ndDerivInDiaFrame, double*** tmpDiaOverlapAOs1stDerivs, double**** tmpDiaOverlapAOs2ndDerivs, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpRotMat2ndDerivs, const Atom& atomA, const Atom& atomB) const{ double cartesian[CartesianType_end] = {atomA.GetXyz()[XAxis] - atomB.GetXyz()[XAxis], atomA.GetXyz()[YAxis] - atomB.GetXyz()[YAxis], atomA.GetXyz()[ZAxis] - atomB.GetXyz()[ZAxis]}; double R = this->molecule->GetDistanceAtoms(atomA, atomB); this->CalcDiatomicOverlapAOsInDiatomicFrame(tmpDiaOverlapAOsInDiaFrame, atomA, atomB); this->CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(tmpDiaOverlapAOs1stDerivInDiaFrame, atomA, atomB); this->CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(tmpDiaOverlapAOs2ndDerivInDiaFrame, atomA, atomB); this->CalcRotatingMatrix(tmpRotMat, atomA, atomB); this->CalcRotatingMatrix1stDerivatives(tmpRotMat1stDerivs, atomA, atomB); this->CalcRotatingMatrix2ndDerivatives(tmpRotMat2ndDerivs, atomA, atomB); // calculate each element of first derivatives for(int i=0; iGet2ndDerivativeElementFromDistanceDerivatives(tmpDiaOverlapAOs1stDerivInDiaFrame[i][j], tmpDiaOverlapAOs2ndDerivInDiaFrame[i][j], static_cast(dimA1), static_cast(dimA2), cartesian, R); } } } } // rotate for(int i=0; iCalcDiatomicOverlapAOs2ndDerivatives(diatomicOverlapAOs2ndDerivs, tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpDiaOverlapAOs2ndDerivInDiaFrame, tmpDiaOverlapAOs1stDerivs, tmpDiaOverlapAOs2ndDerivs, tmpRotMat, tmpRotMat1stDerivs, tmpRotMat2ndDerivs, *this->molecule->GetAtom(indexAtomA), *this->molecule->GetAtom(indexAtomB)); } double Cndo2::Get2ndDerivativeElementFromDistanceDerivatives(double firstDistanceDeri, double secondDistanceDeri, CartesianType axisA1, CartesianType axisA2, double* cartesian, double rAB) const{ double value=0.0; if(axisA1 != axisA2){ value = -1.0*firstDistanceDeri/(rAB*rAB*rAB); value += secondDistanceDeri/(rAB*rAB); value *= cartesian[axisA1]*cartesian[axisA2]; } else{ value = (rAB*rAB - cartesian[axisA1]*cartesian[axisA1])*firstDistanceDeri/(rAB*rAB*rAB); value += cartesian[axisA1]*cartesian[axisA1]*secondDistanceDeri/(rAB*rAB); } return value; } // calculate OverlapAOs matrix. E.g. S_{\mu\nu} in (3.74) in J. A. Pople book by GTO expansion. // See Eqs. (28) - (32) in [DY_1977] void Cndo2::CalcOverlapAOsByGTOExpansion(double** overlapAOs, const Molecule& molecule, STOnGType stonG) const{ int totalAONumber = molecule.GetTotalNumberAOs(); int totalAtomNumber = molecule.GetNumberAtoms(); // calculation overlapAOs matrix for(int mu=0; muGetOverlapAOsElementByGTOExpansion(atomA, a, atomB, b, stonG); overlapAOs[mu][nu] = value; overlapAOs[nu][mu] = value; } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } /* this->OutputLog("overlapAOs matrix by STOnG\n"); for(int o=0; oOutputLog(boost::format("%lf\t") % overlapAOs[o][p]); } this->OutputLog("\n"); } this->OutputLog("\n"); */ } // calculate elements of overlapAOs matrix. // E.g. S_{\mu\nu} in (3.74) in J. A. Pople book by GTO expansion. // See Eqs. (28) - (32) in [DY_1977] double Cndo2::GetOverlapAOsElementByGTOExpansion(const Atom& atomA, int valenceIndexA, const Atom& atomB, int valenceIndexB, STOnGType stonG) const{ double value = 0.0; double dx = atomA.GetXyz()[XAxis] - atomB.GetXyz()[XAxis]; double dy = atomA.GetXyz()[YAxis] - atomB.GetXyz()[YAxis]; double dz = atomA.GetXyz()[ZAxis] - atomB.GetXyz()[ZAxis]; double rAB = sqrt( dx*dx + dy*dy + dz*dz ); ShellType shellTypeA = atomA.GetValenceShellType(); ShellType shellTypeB = atomB.GetValenceShellType(); OrbitalType valenceOrbitalA = atomA.GetValence(valenceIndexA); OrbitalType valenceOrbitalB = atomB.GetValence(valenceIndexB); double orbitalExponentA = atomA.GetOrbitalExponent(atomA.GetValenceShellType(), valenceOrbitalA, this->theory); double orbitalExponentB = atomB.GetOrbitalExponent(atomB.GetValenceShellType(), valenceOrbitalB, this->theory); double gaussianExponentA = 0.0; double gaussianExponentB = 0.0; double temp = 0.0; for(int i=0; i<=stonG; i++){ for(int j=0; j<=stonG; j++){ temp = GTOExpansionSTO::GetInstance()->GetCoefficient(stonG, shellTypeA, valenceOrbitalA, i); temp *= GTOExpansionSTO::GetInstance()->GetCoefficient(stonG, shellTypeB, valenceOrbitalB, j); gaussianExponentA = (orbitalExponentA*orbitalExponentA) * GTOExpansionSTO::GetInstance()->GetExponent(stonG, shellTypeA, valenceOrbitalA, i); gaussianExponentB = (orbitalExponentB*orbitalExponentB) * GTOExpansionSTO::GetInstance()->GetExponent(stonG, shellTypeB, valenceOrbitalB, j); temp *= this->GetGaussianOverlapAOs(atomA.GetAtomType(), valenceOrbitalA, gaussianExponentA, atomB.GetAtomType(), valenceOrbitalB, gaussianExponentB, dx, dy, dz, rAB); value += temp; } } return value; } // Calculate gaussian overlapAOs integrals of Sa and Sb. // That is, calculate (S_A|S_B). See Eq. (28) in [DY_1977]. double Cndo2::GetGaussianOverlapAOsSASB(double gaussianExponentA, double gaussianExponentB, double rAB) const{ double value; double temp1 = 0.0; double temp2 = 0.0; double gauPlusAB = gaussianExponentA+gaussianExponentB; double gauMultAB = gaussianExponentA*gaussianExponentB; temp1 = 2.0*sqrt(gauMultAB)/gauPlusAB; temp2 = -1.0* gauMultAB/gauPlusAB; value = temp1*sqrt(temp1)*exp(temp2*rAB*rAB); return value; } // calculate gaussian overlapAOs integrals. // See Eqs. (28) - (32) in [DY_1977]. // Although d-orbital is not calucluated in [DY_1977], // the way to calculate overlapAOs related to d-orbital is // same to the one written in [DY_1977]. double Cndo2::GetGaussianOverlapAOs(AtomType atomTypeA, OrbitalType valenceOrbitalA, double gaussianExponentA, AtomType atomTypeB, OrbitalType valenceOrbitalB, double gaussianExponentB, double dx, double dy, double dz, double rAB) const{ double overlapSASB = this->GetGaussianOverlapAOsSASB(gaussianExponentA, gaussianExponentB, rAB); return this->GetGaussianOverlapAOs(atomTypeA, valenceOrbitalA, gaussianExponentA, atomTypeB, valenceOrbitalB, gaussianExponentB, dx, dy, dz, rAB, overlapSASB); } // calculate gaussian overlapAOs integrals. // See Eqs. (28) - (32) in [DY_1977]. // Although d-orbital is not calucluated in [DY_1977], // the way to calculate overlapAOs related to d-orbital is // same to the one written in [DY_1977]. double Cndo2::GetGaussianOverlapAOs(AtomType atomTypeA, OrbitalType valenceOrbitalA, double gaussianExponentA, AtomType atomTypeB, OrbitalType valenceOrbitalB, double gaussianExponentB, double dx, double dy, double dz, double rAB, double overlapSASB) const{ double value = 0.0; double gauPlusAB = gaussianExponentA+gaussianExponentB; double gauMultAB = gaussianExponentA*gaussianExponentB; if(valenceOrbitalA == s && valenceOrbitalB == s){ value = 1.0; } else if(valenceOrbitalA == s && valenceOrbitalB == px){ value = 2.0*gaussianExponentA*sqrt(gaussianExponentB)*dx; value /= gauPlusAB; } else if(valenceOrbitalA == s && valenceOrbitalB == py){ value = 2.0*gaussianExponentA*sqrt(gaussianExponentB)*dy; value /= gauPlusAB; } else if(valenceOrbitalA == s && valenceOrbitalB == pz){ value = 2.0*gaussianExponentA*sqrt(gaussianExponentB)*dz; value /= gauPlusAB; } else if(valenceOrbitalA == px && valenceOrbitalB == s){ value = -2.0*sqrt(gaussianExponentA)*gaussianExponentB*dx; value /= gauPlusAB; } else if(valenceOrbitalA == py && valenceOrbitalB == s){ value = -2.0*sqrt(gaussianExponentA)*gaussianExponentB*dy; value /= gauPlusAB; } else if(valenceOrbitalA == pz && valenceOrbitalB == s){ value = -2.0*sqrt(gaussianExponentA)*gaussianExponentB*dz; value /= gauPlusAB; } else if(valenceOrbitalA == px && valenceOrbitalB == px){ double temp = 0.0; temp = -1.0*(dx*dx)*gauMultAB; temp /= gauPlusAB; temp += 0.5; value = 4.0*sqrt(gauMultAB); value /= gauPlusAB; value *= temp; } else if(valenceOrbitalA == px && valenceOrbitalB == py){ value = -4.0*gauMultAB*sqrt(gauMultAB); value /= gauPlusAB*gauPlusAB; value *= dx*dy; } else if(valenceOrbitalA == px && valenceOrbitalB == pz){ value = -4.0*gauMultAB*sqrt(gauMultAB); value /= gauPlusAB*gauPlusAB; value *= dx*dz; } else if(valenceOrbitalA == py && valenceOrbitalB == px){ value = -4.0*gauMultAB*sqrt(gauMultAB); value /= gauPlusAB*gauPlusAB; value *= dy*dx; } else if(valenceOrbitalA == py && valenceOrbitalB == py){ double temp = 0.0; temp = -1.0*(dy*dy)*gauMultAB; temp /= gauPlusAB; temp += 0.5; value = 4.0*sqrt(gauMultAB); value /= gauPlusAB; value *= temp; } else if(valenceOrbitalA == py && valenceOrbitalB == pz){ value = -4.0*gauMultAB*sqrt(gauMultAB); value /= gauPlusAB*gauPlusAB; value *= dy*dz; } else if(valenceOrbitalA == pz && valenceOrbitalB == px){ value = -4.0*gauMultAB*sqrt(gauMultAB); value /= gauPlusAB*gauPlusAB; value *= dz*dx; } else if(valenceOrbitalA == pz && valenceOrbitalB == py){ value = -4.0*gauMultAB*sqrt(gauMultAB); value /= gauPlusAB*gauPlusAB; value *= dz*dy; } else if(valenceOrbitalA == pz && valenceOrbitalB == pz){ double temp = 0.0; temp = -1.0*(dz*dz)*gauMultAB; temp /= gauPlusAB; temp += 0.5; value = 4.0*sqrt(gauMultAB); value /= gauPlusAB; value *= temp; } else if(valenceOrbitalA == dxy && valenceOrbitalB == s){ value = 4.0*gaussianExponentA; value /= gauPlusAB*gauPlusAB; value *= gaussianExponentB*dx; value *= gaussianExponentB*dy; } else if(valenceOrbitalA == dyz && valenceOrbitalB == s){ value = 4.0*gaussianExponentA; value /= gauPlusAB*gauPlusAB; value *= gaussianExponentB*dy; value *= gaussianExponentB*dz; } else if(valenceOrbitalA == dzx && valenceOrbitalB == s){ value = 4.0*gaussianExponentA; value /= gauPlusAB*gauPlusAB; value *= gaussianExponentB*dz; value *= gaussianExponentB*dx; } else if(valenceOrbitalA == s && valenceOrbitalB == dxy){ value = 4.0*gaussianExponentB; value /= gauPlusAB*gauPlusAB; value *= gaussianExponentA*dx; value *= gaussianExponentA*dy; } else if(valenceOrbitalA == s && valenceOrbitalB == dyz){ value = 4.0*gaussianExponentB; value /= gauPlusAB*gauPlusAB; value *= gaussianExponentA*dy; value *= gaussianExponentA*dz; } else if(valenceOrbitalA == s && valenceOrbitalB == dzx){ value = 4.0*gaussianExponentB; value /= gauPlusAB*gauPlusAB; value *= gaussianExponentA*dz; value *= gaussianExponentA*dx; } else if(valenceOrbitalA == dxy && valenceOrbitalB == px){ double temp1 = -0.5*gaussianExponentB*dy; double temp2 = gaussianExponentB*dx*gaussianExponentA*dx*gaussianExponentB*dy; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dxy && valenceOrbitalB == py){ double temp1 = -0.5*gaussianExponentB*dx; double temp2 = gaussianExponentB*dy*gaussianExponentA*dy*gaussianExponentB*dx; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dyz && valenceOrbitalB == py){ double temp1 = -0.5*gaussianExponentB*dz; double temp2 = gaussianExponentB*dy*gaussianExponentA*dy*gaussianExponentB*dz; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dyz && valenceOrbitalB == pz){ double temp1 = -0.5*gaussianExponentB*dy; double temp2 = gaussianExponentB*dz*gaussianExponentA*dz*gaussianExponentB*dy; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dzx && valenceOrbitalB == pz){ double temp1 = -0.5*gaussianExponentB*dx; double temp2 = gaussianExponentB*dz*gaussianExponentA*dz*gaussianExponentB*dx; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dzx && valenceOrbitalB == px){ double temp1 = -0.5*gaussianExponentB*dz; double temp2 = gaussianExponentB*dx*gaussianExponentA*dx*gaussianExponentB*dz; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == px && valenceOrbitalB == dxy){ double temp1 = 0.5*gaussianExponentA*dy; double temp2 = -1.0*gaussianExponentA*dx*gaussianExponentB*dx*gaussianExponentA*dy; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == py && valenceOrbitalB == dxy){ double temp1 = 0.5*gaussianExponentA*dx; double temp2 = -1.0*gaussianExponentA*dy*gaussianExponentB*dy*gaussianExponentA*dx; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == py && valenceOrbitalB == dyz){ double temp1 = 0.5*gaussianExponentA*dz; double temp2 = -1.0*gaussianExponentA*dy*gaussianExponentB*dy*gaussianExponentA*dz; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == pz && valenceOrbitalB == dyz){ double temp1 = 0.5*gaussianExponentA*dy; double temp2 = -1.0*gaussianExponentA*dz*gaussianExponentB*dz*gaussianExponentA*dy; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == pz && valenceOrbitalB == dzx){ double temp1 = 0.5*gaussianExponentA*dx; double temp2 = -1.0*gaussianExponentA*dz*gaussianExponentB*dz*gaussianExponentA*dx; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == px && valenceOrbitalB == dzx){ double temp1 = 0.5*gaussianExponentA*dz; double temp2 = -1.0*gaussianExponentA*dx*gaussianExponentB*dx*gaussianExponentA*dz; temp2 /= gauPlusAB; value = temp1 + temp2; value *= 8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dxy && valenceOrbitalB == pz){ value = 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB*gauPlusAB); value *= gaussianExponentB*dx*gaussianExponentB*dy*gaussianExponentA*dz; } else if(valenceOrbitalA == dyz && valenceOrbitalB == px){ value = 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB*gauPlusAB); value *= gaussianExponentB*dy*gaussianExponentB*dz*gaussianExponentA*dx; } else if(valenceOrbitalA == dzx && valenceOrbitalB == py){ value = 8.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB*gauPlusAB); value *= gaussianExponentB*dz*gaussianExponentB*dx*gaussianExponentA*dy; } else if(valenceOrbitalA == pz && valenceOrbitalB == dxy){ value = -8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB*gauPlusAB); value *= gaussianExponentA*dx*gaussianExponentA*dy*gaussianExponentB*dz; } else if(valenceOrbitalA == px && valenceOrbitalB == dyz){ value = -8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB*gauPlusAB); value *= gaussianExponentA*dy*gaussianExponentA*dz*gaussianExponentB*dx; } else if(valenceOrbitalA == py && valenceOrbitalB == dzx){ value = -8.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB*gauPlusAB); value *= gaussianExponentA*dz*gaussianExponentA*dx*gaussianExponentB*dy; } else if(valenceOrbitalA == dxxyy && valenceOrbitalB == s){ value = 2.0*gaussianExponentA; value /= gauPlusAB*gauPlusAB; value *= (gaussianExponentB*gaussianExponentB*dx*dx) - (gaussianExponentB*gaussianExponentB*dy*dy); } else if(valenceOrbitalA == s && valenceOrbitalB == dxxyy){ value = 2.0*gaussianExponentB; value /= gauPlusAB*gauPlusAB; value *= (gaussianExponentA*gaussianExponentA*dx*dx) - (gaussianExponentA*gaussianExponentA*dy*dy); } else if(valenceOrbitalA == dxxyy && valenceOrbitalB == px){ value = gaussianExponentB*dx; value -= (gaussianExponentB*gaussianExponentB*dx*dx)*gaussianExponentA*dx/gauPlusAB; value += (gaussianExponentB*gaussianExponentB*dy*dy)*gaussianExponentA*dx/gauPlusAB; value *= -4.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == px && valenceOrbitalB == dxxyy){ value = gaussianExponentA*dx; value -= (gaussianExponentA*gaussianExponentA*dx*dx)*gaussianExponentB*dx/gauPlusAB; value += (gaussianExponentA*gaussianExponentA*dy*dy)*gaussianExponentB*dx/gauPlusAB; value *= 4.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dxxyy && valenceOrbitalB == py){ value = gaussianExponentB*dy; value += (gaussianExponentB*gaussianExponentB*dx*dx)*gaussianExponentA*dy/gauPlusAB; value -= (gaussianExponentB*gaussianExponentB*dy*dy)*gaussianExponentA*dy/gauPlusAB; value *= 4.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == py && valenceOrbitalB == dxxyy){ value = gaussianExponentA*dy; value += (gaussianExponentA*gaussianExponentA*dx*dx)*gaussianExponentB*dy/gauPlusAB; value -= (gaussianExponentA*gaussianExponentA*dy*dy)*gaussianExponentB*dy/gauPlusAB; value *= -4.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dxxyy && valenceOrbitalB == pz){ value = (gaussianExponentB*gaussianExponentB*dx*dx) - (gaussianExponentB*gaussianExponentB*dy*dy); value *= gaussianExponentA*dz; value *= 4.0*gaussianExponentA*sqrt(gaussianExponentB); value /= (gauPlusAB*gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == pz && valenceOrbitalB == dxxyy){ value = (gaussianExponentA*gaussianExponentA*dx*dx) - (gaussianExponentA*gaussianExponentA*dy*dy); value *= gaussianExponentB*dz; value *= -4.0*gaussianExponentB*sqrt(gaussianExponentA); value /= (gauPlusAB*gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dzz && valenceOrbitalB == s){ double temp = 0.0; temp = 2.0*(gaussianExponentB*gaussianExponentB*dz*dz) - (gaussianExponentB*gaussianExponentB*dx*dx) - (gaussianExponentB*gaussianExponentB*dy*dy); value = 2.0*gaussianExponentA/sqrt(3.0); value /= gauPlusAB*gauPlusAB; value *= temp; } else if(valenceOrbitalA == s && valenceOrbitalB == dzz){ double temp = 0.0; temp = 2.0*(gaussianExponentA*gaussianExponentA*dz*dz) - (gaussianExponentA*gaussianExponentA*dx*dx) - (gaussianExponentA*gaussianExponentA*dy*dy); value = 2.0*gaussianExponentB/sqrt(3.0); value /= gauPlusAB*gauPlusAB; value *= temp; } else if(valenceOrbitalA == dzz && valenceOrbitalB == px){ double temp = 0.0; temp = gaussianExponentB*dx; temp += 2.0*(gaussianExponentB*gaussianExponentB*dz*dz)*gaussianExponentA*dx/gauPlusAB; temp -= (gaussianExponentB*gaussianExponentB*dx*dx)*gaussianExponentA*dx/gauPlusAB; temp -= (gaussianExponentB*gaussianExponentB*dy*dy)*gaussianExponentA*dx/gauPlusAB; value = temp; value *= 4.0*gaussianExponentA*sqrt(gaussianExponentB)/sqrt(3.0); value /= gauPlusAB*gauPlusAB; } else if(valenceOrbitalA == px && valenceOrbitalB == dzz){ double temp = 0.0; temp = gaussianExponentA*dx; temp += 2.0*(gaussianExponentA*gaussianExponentA*dz*dz)*gaussianExponentB*dx/gauPlusAB; temp -= (gaussianExponentA*gaussianExponentA*dx*dx)*gaussianExponentB*dx/gauPlusAB; temp -= (gaussianExponentA*gaussianExponentA*dy*dy)*gaussianExponentB*dx/gauPlusAB; value = temp; value *= -4.0*gaussianExponentB*sqrt(gaussianExponentA)/sqrt(3.0); value /= gauPlusAB*gauPlusAB; } else if(valenceOrbitalA == dzz && valenceOrbitalB == py){ double temp = 0.0; temp = gaussianExponentB*dy; temp += 2.0*(gaussianExponentB*gaussianExponentB*dz*dz)*gaussianExponentA*dy/gauPlusAB; temp -= (gaussianExponentB*gaussianExponentB*dx*dx)*gaussianExponentA*dy/gauPlusAB; temp -= (gaussianExponentB*gaussianExponentB*dy*dy)*gaussianExponentA*dy/gauPlusAB; value = temp; value *= 4.0*gaussianExponentA*sqrt(gaussianExponentB)/sqrt(3.0); value /= gauPlusAB*gauPlusAB; } else if(valenceOrbitalA == py && valenceOrbitalB == dzz){ double temp = 0.0; temp = gaussianExponentA*dy; temp += 2.0*(gaussianExponentA*gaussianExponentA*dz*dz)*gaussianExponentB*dy/gauPlusAB; temp -= (gaussianExponentA*gaussianExponentA*dx*dx)*gaussianExponentB*dy/gauPlusAB; temp -= (gaussianExponentA*gaussianExponentA*dy*dy)*gaussianExponentB*dy/gauPlusAB; value = temp; value *= -4.0*gaussianExponentB*sqrt(gaussianExponentA)/sqrt(3.0); value /= gauPlusAB*gauPlusAB; } else if(valenceOrbitalA == dzz && valenceOrbitalB == pz){ double temp = 0.0; temp = -2.0*gaussianExponentB*dz; temp += 2.0*(gaussianExponentB*gaussianExponentB*dz*dz)*gaussianExponentA*dz/gauPlusAB; temp -= (gaussianExponentB*gaussianExponentB*dx*dx)*gaussianExponentA*dz/gauPlusAB; temp -= (gaussianExponentB*gaussianExponentB*dy*dy)*gaussianExponentA*dz/gauPlusAB; value = temp; value *= 4.0*gaussianExponentA*sqrt(gaussianExponentB)/sqrt(3.0); value /= gauPlusAB*gauPlusAB; } else if(valenceOrbitalA == pz && valenceOrbitalB == dzz){ double temp = 0.0; temp = -2.0*gaussianExponentA*dz; temp += 2.0*(gaussianExponentA*gaussianExponentA*dz*dz)*gaussianExponentB*dz/gauPlusAB; temp -= (gaussianExponentA*gaussianExponentA*dx*dx)*gaussianExponentB*dz/gauPlusAB; temp -= (gaussianExponentA*gaussianExponentA*dy*dy)*gaussianExponentB*dz/gauPlusAB; value = temp; value *= -4.0*gaussianExponentB*sqrt(gaussianExponentA)/sqrt(3.0); value /= gauPlusAB*gauPlusAB; } else if(valenceOrbitalA == dxy && valenceOrbitalB == dxy){ double temp = 0.25; temp -= 0.5*gaussianExponentB*dx*gaussianExponentA*dx/gauPlusAB; temp -= 0.5*gaussianExponentB*dy*gaussianExponentA*dy/gauPlusAB; temp += gaussianExponentB*dx*gaussianExponentA*dx *gaussianExponentB*dy*gaussianExponentA*dy /(gauPlusAB*gauPlusAB); value = 16.0*temp*gauMultAB /(gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dyz && valenceOrbitalB == dyz){ double temp = 0.25; temp -= 0.5*gaussianExponentB*dy*gaussianExponentA*dy/gauPlusAB; temp -= 0.5*gaussianExponentB*dz*gaussianExponentA*dz/gauPlusAB; temp += gaussianExponentB*dy*gaussianExponentA*dy *gaussianExponentB*dz*gaussianExponentA*dz /(gauPlusAB*gauPlusAB); value = 16.0*temp*gauMultAB /(gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dzx && valenceOrbitalB == dzx){ double temp = 0.25; temp -= 0.5*gaussianExponentB*dz*gaussianExponentA*dz/gauPlusAB; temp -= 0.5*gaussianExponentB*dx*gaussianExponentA*dx/gauPlusAB; temp += gaussianExponentB*dz*gaussianExponentA*dz *gaussianExponentB*dx*gaussianExponentA*dx /(gauPlusAB*gauPlusAB); value = 16.0*temp*gauMultAB /(gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dxxyy && valenceOrbitalB == dxxyy){ double temp1 = 1.0; temp1 -= 2.0*gaussianExponentB*dx*gaussianExponentA*dx/gauPlusAB; temp1 -= 2.0*gaussianExponentB*dy*gaussianExponentA*dy/gauPlusAB; double temp2 = gauMultAB*((dx*dx)-(dy*dy)) /gauPlusAB; temp1 += temp2*temp2; value = 4.0*temp1*gauMultAB /(gauPlusAB*gauPlusAB); } else if(valenceOrbitalA == dzz && valenceOrbitalB == dzz){ double temp = 3.0; temp -= gauMultAB /gauPlusAB *(8.0*(dz*dz)+2.0*(dx*dx)+2.0*(dy*dy)); temp += (gaussianExponentA*gauMultAB*gaussianExponentB) *(4.0*(dz*dz*dz*dz) +(dx*dx*dx*dx) +(dy*dy*dy*dy) -4.0*(dx*dx*dz*dz) -4.0*(dy*dy*dz*dz) +2.0*(dx*dx*dy*dy)) /(gauPlusAB*gauPlusAB); value = 4.0*temp*gauMultAB /(3.0*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dxy && valenceOrbitalB == dyz) || (valenceOrbitalA == dyz && valenceOrbitalB == dxy)){ double temp = 0.5; temp -= gauMultAB*(dy*dy)/gauPlusAB; value = -16.0*(gaussianExponentA*gauMultAB*gaussianExponentB) *dx*dz*temp/(gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dyz && valenceOrbitalB == dzx) || (valenceOrbitalA == dzx && valenceOrbitalB == dyz)){ double temp = 0.5; temp -= gauMultAB*(dz*dz)/gauPlusAB; value = -16.0*(gaussianExponentA*gauMultAB*gaussianExponentB) *dy*dx*temp/(gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dzx && valenceOrbitalB == dxy) || (valenceOrbitalA == dxy && valenceOrbitalB == dzx)){ double temp = 0.5; temp -= gauMultAB*(dx*dx)/gauPlusAB; value = -16.0*(gaussianExponentA*gauMultAB*gaussianExponentB) *dz*dy*temp/(gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dxxyy && valenceOrbitalB == dxy) || (valenceOrbitalA == dxy && valenceOrbitalB == dxxyy)){ double temp = 2.0*gauMultAB; value = (temp*temp*temp)*(dy*(dx*dx*dx)-dx*(dy*dy*dy)) /(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dxxyy && valenceOrbitalB == dyz) || (valenceOrbitalA == dyz && valenceOrbitalB == dxxyy)){ double temp = 2.0*gauMultAB; value = (temp*temp*temp)*(dy*dz*gauPlusAB /gauMultAB +((dx*dx)*dy*dz - (dy*dy*dy)*dz)) /(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dxxyy && valenceOrbitalB == dzx) || (valenceOrbitalA == dzx && valenceOrbitalB == dxxyy)){ double temp = 2.0*gauMultAB; value = -1.0*(temp*temp*temp)*(dx*dz*gauPlusAB /gauMultAB +((dy*dy)*dx*dz - (dx*dx*dx)*dz)) /(gauPlusAB*gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dzz && valenceOrbitalB == dxy) || (valenceOrbitalA == dxy && valenceOrbitalB == dzz)){ double temp = 2.0*dx*dy*(dz*dz) - (dx*dx*dx)*dy - dx*(dy*dy*dy); temp *= gauMultAB/gauPlusAB; temp += 2.0*dx*dy; value = 8.0*(gaussianExponentA*gauMultAB*gaussianExponentB)*temp; value /= sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dzz && valenceOrbitalB == dyz) || (valenceOrbitalA == dyz && valenceOrbitalB == dzz)){ double temp1 = -1.0*dy*dz; double temp2 = 2.0*dy*(dz*dz*dz) - (dy*dy*dy)*dz - (dx*dx)*dy*dz; temp2 *= gauMultAB/gauPlusAB; temp1 += temp2; value = 8.0*(gaussianExponentA*gauMultAB*gaussianExponentB)*temp1; value /= sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dzz && valenceOrbitalB == dzx) || (valenceOrbitalA == dzx && valenceOrbitalB == dzz)){ double temp1 = -1.0*dx*dz; double temp2 = 2.0*dx*(dz*dz*dz) - (dx*dx*dx)*dz - (dy*dy)*dx*dz; temp2 *= gauMultAB/gauPlusAB; temp1 += temp2; value = 8.0*(gaussianExponentA*gauMultAB*gaussianExponentB)*temp1; value /= sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB); } else if((valenceOrbitalA == dxxyy && valenceOrbitalB == dzz) || (valenceOrbitalA == dzz && valenceOrbitalB == dxxyy)){ double temp = 2.0*(dz*dz)-(dx*dx)-(dy*dy); temp *= gauMultAB/gauPlusAB; temp += 2.0; value = 4.0*(gaussianExponentA*gauMultAB*gaussianExponentB); value /= sqrt(3.0)*(gauPlusAB*gauPlusAB*gauPlusAB); value *= ((dx*dx)-(dy*dy))*temp; } else{ stringstream ss; ss << this->errorMessageGetGaussianOverlapAOsBadOrbital; ss << this->errorMessageAtomA; ss << this->errorMessageAtomType << AtomTypeStr(atomTypeA) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(valenceOrbitalA) << endl; ss << this->errorMessageAtomB; ss << this->errorMessageAtomType << AtomTypeStr(atomTypeB) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(valenceOrbitalB) << endl; throw MolDSException(ss.str()); value = 0.0; } value *= overlapSASB; return value; } // calculate elements of analytic first derivative of the overlapAOs matrix. // The derivative is carried out related to the coordinate of atom A. // See Eqs. (34) - (44) in [DY_1977] double Cndo2::GetOverlapAOsElement1stDerivativeByGTOExpansion(const Atom& atomA, int valenceIndexA, const Atom& atomB, int valenceIndexB, STOnGType stonG, CartesianType axisA) const{ double value = 0.0; double dx = atomA.GetXyz()[XAxis] - atomB.GetXyz()[XAxis]; double dy = atomA.GetXyz()[YAxis] - atomB.GetXyz()[YAxis]; double dz = atomA.GetXyz()[ZAxis] - atomB.GetXyz()[ZAxis]; double rAB = sqrt( dx*dx + dy*dy + dz*dz ); ShellType shellTypeA = atomA.GetValenceShellType(); ShellType shellTypeB = atomB.GetValenceShellType(); OrbitalType valenceOrbitalA = atomA.GetValence(valenceIndexA); OrbitalType valenceOrbitalB = atomB.GetValence(valenceIndexB); double orbitalExponentA = atomA.GetOrbitalExponent(atomA.GetValenceShellType(), valenceOrbitalA, this->theory); double orbitalExponentB = atomB.GetOrbitalExponent(atomB.GetValenceShellType(), valenceOrbitalB, this->theory); double gaussianExponentA = 0.0; double gaussianExponentB = 0.0; double temp = 0.0; for(int i=0; i<=stonG; i++){ for(int j=0; j<=stonG; j++){ temp = GTOExpansionSTO::GetInstance()->GetCoefficient(stonG, shellTypeA, valenceOrbitalA, i); temp *= GTOExpansionSTO::GetInstance()->GetCoefficient(stonG, shellTypeB, valenceOrbitalB, j); gaussianExponentA = (orbitalExponentA*orbitalExponentA) *GTOExpansionSTO::GetInstance()->GetExponent(stonG, shellTypeA, valenceOrbitalA, i); gaussianExponentB = (orbitalExponentB*orbitalExponentB) *GTOExpansionSTO::GetInstance()->GetExponent(stonG, shellTypeB, valenceOrbitalB, j); temp *= this->GetGaussianOverlapAOs1stDerivative(atomA.GetAtomType(), valenceOrbitalA, gaussianExponentA, atomB.GetAtomType(), valenceOrbitalB, gaussianExponentB, dx, dy, dz, rAB, axisA); value += temp; } } return value; } // calculate first derivative of gaussian overlapAOs integrals. // See Eqs. (35) - (44) in [DY_1977] double Cndo2::GetGaussianOverlapAOs1stDerivative(AtomType atomTypeA, OrbitalType valenceOrbitalA, double gaussianExponentA, AtomType atomTypeB, OrbitalType valenceOrbitalB, double gaussianExponentB, double dx, double dy, double dz, double rAB, CartesianType axisA) const{ double value = 0.0; double gauPlusAB = gaussianExponentA+gaussianExponentB; double gauMultAB = gaussianExponentA*gaussianExponentB; if(valenceOrbitalA == s && valenceOrbitalB == s){ double temp = -2.0*gauMultAB /gauPlusAB; value = temp; if(axisA == XAxis){ value *= dx; } else if(axisA == YAxis){ value *= dy; } else if(axisA == ZAxis){ value *= dz; } } else if(valenceOrbitalA == s && valenceOrbitalB == px){ double temp1 = 4.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*sqrt(gaussianExponentB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ double temp2 = 2.0*gaussianExponentA*sqrt(gaussianExponentB) /gauPlusAB; value = temp2-temp1*dx*dx; } else if(axisA == YAxis){ value = -1.0*temp1*dx*dy; } else if(axisA == ZAxis){ value = -1.0*temp1*dx*dz; } } else if(valenceOrbitalA == s && valenceOrbitalB == py){ double temp1 = 4.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*sqrt(gaussianExponentB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = -1.0*temp1*dx*dy; } else if(axisA == YAxis){ double temp2 = 2.0*gaussianExponentA*sqrt(gaussianExponentB) /gauPlusAB; value = temp2-temp1*dy*dy; } else if(axisA == ZAxis){ value = -1.0*temp1*dy*dz; } } else if(valenceOrbitalA == s && valenceOrbitalB == pz){ double temp1 = 4.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*sqrt(gaussianExponentB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = -1.0*temp1*dx*dz; } else if(axisA == YAxis){ value = -1.0*temp1*dy*dz; } else if(axisA == ZAxis){ double temp2 = 2.0*gaussianExponentA*sqrt(gaussianExponentB) /gauPlusAB; value = temp2-temp1*dz*dz; } } else if(valenceOrbitalA == px && valenceOrbitalB == s){ double temp1 = 4.0*gaussianExponentA*sqrt(gaussianExponentA) *gaussianExponentB*gaussianExponentB /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ double temp2 = 2.0*sqrt(gaussianExponentA)*gaussianExponentB /gauPlusAB; value = -1.0*temp2+temp1*dx*dx; } else if(axisA == YAxis){ value = temp1*dx*dy; } else if(axisA == ZAxis){ value = temp1*dx*dz; } } else if(valenceOrbitalA == py && valenceOrbitalB == s){ double temp1 = 4.0*gaussianExponentA*sqrt(gaussianExponentA) *gaussianExponentB*gaussianExponentB /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = temp1*dx*dy; } else if(axisA == YAxis){ double temp2 = 2.0*sqrt(gaussianExponentA)*gaussianExponentB /gauPlusAB; value = -1.0*temp2+temp1*dy*dy; } else if(axisA == ZAxis){ value = temp1*dy*dz; } } else if(valenceOrbitalA == pz && valenceOrbitalB == s){ double temp1 = 4.0*gaussianExponentA*sqrt(gaussianExponentA) *gaussianExponentB*gaussianExponentB /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = temp1*dx*dz; } else if(axisA == YAxis){ value = temp1*dy*dz; } else if(axisA == ZAxis){ double temp2 = 2.0*sqrt(gaussianExponentA)*gaussianExponentB /gauPlusAB; value = -1.0*temp2+temp1*dz*dz; } } else if(valenceOrbitalA == px && valenceOrbitalB == py){ double temp1 = 8.0*(gauMultAB*gauMultAB*sqrt(gauMultAB)) /(gauPlusAB*gauPlusAB*gauPlusAB); double temp2 = 4.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = -1.0*temp2*dy+temp1*dx*dx*dy; } else if(axisA == YAxis){ value = -1.0*temp2*dx+temp1*dx*dy*dy; } else if(axisA == ZAxis){ value = temp1*dx*dy*dz; } } else if(valenceOrbitalA == py && valenceOrbitalB == px){ double temp1 = 8.0*(gauMultAB*gauMultAB*sqrt(gauMultAB)) /(gauPlusAB*gauPlusAB*gauPlusAB); double temp2 = 4.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = -1.0*temp2*dy+temp1*dy*dx*dx; } else if(axisA == YAxis){ value = -1.0*temp2*dx+temp1*dy*dy*dx; } else if(axisA == ZAxis){ value = temp1*dx*dy*dz; } } else if(valenceOrbitalA == px && valenceOrbitalB == pz){ double temp1 = 8.0*(gauMultAB*gauMultAB*sqrt(gauMultAB)) /(gauPlusAB*gauPlusAB*gauPlusAB); double temp2 = 4.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = -1.0*temp2*dz+temp1*dx*dx*dz; } else if(axisA == YAxis){ value = temp1*dx*dy*dz; } else if(axisA == ZAxis){ value = -1.0*temp2*dx+temp1*dx*dz*dz; } } else if(valenceOrbitalA == pz && valenceOrbitalB == px){ double temp1 = 8.0*(gauMultAB*gauMultAB*sqrt(gauMultAB)) /(gauPlusAB*gauPlusAB*gauPlusAB); double temp2 = 4.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = -1.0*temp2*dz+temp1*dz*dx*dx; } else if(axisA == YAxis){ value = temp1*dx*dy*dz; } else if(axisA == ZAxis){ value = -1.0*temp2*dx+temp1*dz*dz*dx; } } else if(valenceOrbitalA == py && valenceOrbitalB == pz){ double temp1 = 8.0*(gauMultAB*gauMultAB*sqrt(gauMultAB)) /(gauPlusAB*gauPlusAB*gauPlusAB); double temp2 = 4.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = temp1*dx*dy*dz; } else if(axisA == YAxis){ value = -1.0*temp2*dz+temp1*dy*dy*dz; } else if(axisA == ZAxis){ value = -1.0*temp2*dy+temp1*dy*dz*dz; } } else if(valenceOrbitalA == pz && valenceOrbitalB == py){ double temp1 = 8.0*(gauMultAB*gauMultAB*sqrt(gauMultAB)) /(gauPlusAB*gauPlusAB*gauPlusAB); double temp2 = 4.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); if(axisA == XAxis){ value = temp1*dx*dy*dz; } else if(axisA == YAxis){ value = -1.0*temp2*dz+temp1*dz*dy*dy; } else if(axisA == ZAxis){ value = -1.0*temp2*dy+temp1*dz*dz*dy; } } else if(valenceOrbitalA == px && valenceOrbitalB == px){ double temp1 = 8.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); double temp2 = gauMultAB /gauPlusAB; if(axisA == XAxis){ value = -1.0*temp1*dx*(1.5-temp2*dx*dx); } else if(axisA == YAxis){ value = -1.0*temp1*dy*(0.5-temp2*dx*dx); } else if(axisA == ZAxis){ value = -1.0*temp1*dz*(0.5-temp2*dx*dx); } } else if(valenceOrbitalA == py && valenceOrbitalB == py){ double temp1 = 8.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); double temp2 = gauMultAB /gauPlusAB; if(axisA == XAxis){ value = -1.0*temp1*dx*(0.5-temp2*dy*dy); } else if(axisA == YAxis){ value = -1.0*temp1*dy*(1.5-temp2*dy*dy); } else if(axisA == ZAxis){ value = -1.0*temp1*dz*(0.5-temp2*dy*dy); } } else if(valenceOrbitalA == pz && valenceOrbitalB == pz){ double temp1 = 8.0*gauMultAB*sqrt(gauMultAB) /(gauPlusAB*gauPlusAB); double temp2 = gauMultAB /gauPlusAB; if(axisA == XAxis){ value = -1.0*temp1*dx*(0.5-temp2*dz*dz); } else if(axisA == YAxis){ value = -1.0*temp1*dy*(0.5-temp2*dz*dz); } else if(axisA == ZAxis){ value = -1.0*temp1*dz*(1.5-temp2*dz*dz); } } else{ stringstream ss; ss << this->errorMessageGetGaussianOverlapAOs1stDerivativeOrbitalD; ss << this->errorMessageAtomA; ss << this->errorMessageAtomType << AtomTypeStr(atomTypeA) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(valenceOrbitalA) << endl; ss << this->errorMessageAtomB; ss << this->errorMessageAtomType << AtomTypeStr(atomTypeB) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(valenceOrbitalB) << endl; throw MolDSException(ss.str()); } double overlapSASB = this->GetGaussianOverlapAOsSASB(gaussianExponentA, gaussianExponentB, rAB); value *= overlapSASB; return value; } // see J. Mol. Struc. (Theochem), 419, 19 (1997) (ref. [BFB_1997]) // we set gamma=0 always. void Cndo2::CalcRotatingMatrix(double** rotatingMatrix, const Atom& atomA, const Atom& atomB) const{ #ifdef MOLDS_DBG if(rotatingMatrix==NULL){ throw MolDSException(this->errorMessageCalcRotatingMatrixNullRotMatrix); } #endif MallocerFreer::GetInstance()->Initialize(rotatingMatrix, OrbitalType_end, OrbitalType_end); double x = atomB.GetXyz()[0] - atomA.GetXyz()[0]; double y = atomB.GetXyz()[1] - atomA.GetXyz()[1]; double z = atomB.GetXyz()[2] - atomA.GetXyz()[2]; EularAngle eularAngle(x, y, z); double alpha = eularAngle.GetAlpha(); double beta = eularAngle.GetBeta(); // rotating matrix for s-function rotatingMatrix[s][s] = 1.0; // rotating matrix for p-function // dMatrix is (53) with gamma=0 in J. Mol. Strct. 419, 19(1997) (ref. [BFB_1997]) rotatingMatrix[py][py] = cos(alpha); rotatingMatrix[py][pz] = sin(alpha)*sin(beta); rotatingMatrix[py][px] = sin(alpha)*cos(beta); rotatingMatrix[pz][py] = 0.0; rotatingMatrix[pz][pz] = cos(beta); rotatingMatrix[pz][px] = -1.0*sin(beta); rotatingMatrix[px][py] = -1.0*sin(alpha); rotatingMatrix[px][pz] = cos(alpha)*sin(beta); rotatingMatrix[px][px] = cos(alpha)*cos(beta); // rotating matrix for d-function // dMatrix is (37) in J. Mol. Strct. 419, 19(1997) (ref. [BFB_1997]) double dMatrix[OrbitalType_end][OrbitalType_end]; dMatrix[dzz][dzz] = 0.5*(3.0*(cos(beta)*cos(beta)) - 1.0); dMatrix[dxxyy][dxxyy] = cos(0.5*beta)*cos(0.5*beta)*cos(0.5*beta)*cos(0.5*beta); dMatrix[dzx][dzx] = (2.0*cos(beta)-1.0)*cos(0.5*beta)*cos(0.5*beta); dMatrix[dxxyy][dzx] = -2.0*sin(0.5*beta)*cos(0.5*beta)*cos(0.5*beta)*cos(0.5*beta); dMatrix[dxxyy][dzz] = sqrt(6.0)*(sin(0.5*beta)*sin(0.5*beta))*((cos(0.5*beta))*(cos(0.5*beta))); dMatrix[dxxyy][dyz] = -2.0*sin(0.5*beta)*sin(0.5*beta)*sin(0.5*beta)*cos(0.5*beta); dMatrix[dxxyy][dxy] = sin(0.5*beta)*sin(0.5*beta)*sin(0.5*beta)*sin(0.5*beta); dMatrix[dzx][dzz] = -sqrt(6.0)*cos(beta)*cos(0.5*beta)*sin(0.5*beta); dMatrix[dzx][dyz] = (2.0*cos(beta)+1.0)*(sin(0.5*beta)*sin(0.5*beta)); rotatingMatrix[dxy][dxy] = cos(2.0*alpha)* (dMatrix[dxxyy][dxxyy] - dMatrix[dxxyy][dxy]); rotatingMatrix[dxy][dyz] = cos(2.0*alpha)* (-1.0*dMatrix[dxxyy][dzx] - dMatrix[dxxyy][dyz]); rotatingMatrix[dxy][dzz] = sqrt(2.0)*sin(2.0*alpha)* dMatrix[dxxyy][dzz]; rotatingMatrix[dxy][dzx] = sin(2.0*alpha)* (-1.0*dMatrix[dxxyy][dzx] + dMatrix[dxxyy][dyz]); rotatingMatrix[dxy][dxxyy] = sin(2.0*alpha)* (dMatrix[dxxyy][dxxyy] + dMatrix[dxxyy][dxy]); rotatingMatrix[dyz][dxy] = cos(alpha)* (dMatrix[dxxyy][dzx] + dMatrix[dxxyy][dyz]); rotatingMatrix[dyz][dyz] = cos(alpha)* (dMatrix[dzx][dzx] + dMatrix[dzx][dyz]); rotatingMatrix[dyz][dzz] = -1.0*sqrt(2.0)*sin(alpha)* dMatrix[dzx][dzz]; rotatingMatrix[dyz][dzx] = sin(alpha)* (dMatrix[dzx][dzx] - dMatrix[dzx][dyz]); rotatingMatrix[dyz][dxxyy] = sin(alpha)* (dMatrix[dxxyy][dzx] - dMatrix[dxxyy][dyz]); rotatingMatrix[dzz][dxy] = 0.0; rotatingMatrix[dzz][dyz] = 0.0; rotatingMatrix[dzz][dzz] = dMatrix[dzz][dzz]; rotatingMatrix[dzz][dzx] = sqrt(2.0)*dMatrix[dzx][dzz]; rotatingMatrix[dzz][dxxyy] = sqrt(2.0)*dMatrix[dxxyy][dzz]; rotatingMatrix[dzx][dxy] = -1.0*sin(alpha)* (dMatrix[dxxyy][dzx] + dMatrix[dxxyy][dyz]); rotatingMatrix[dzx][dyz] = -1.0*sin(alpha)* (dMatrix[dzx][dzx] + dMatrix[dzx][dyz]); rotatingMatrix[dzx][dzz] = -1.0*sqrt(2.0)*cos(alpha)* dMatrix[dzx][dzz]; rotatingMatrix[dzx][dzx] = cos(alpha)* (dMatrix[dzx][dzx] - dMatrix[dzx][dyz]); rotatingMatrix[dzx][dxxyy] = cos(alpha)* (dMatrix[dxxyy][dzx] - dMatrix[dxxyy][dyz]); rotatingMatrix[dxxyy][dxy] = -1.0*sin(2.0*alpha)* (dMatrix[dxxyy][dxxyy] - dMatrix[dxxyy][dxy]); rotatingMatrix[dxxyy][dyz] = -1.0*sin(2.0*alpha)* (-1.0*dMatrix[dxxyy][dzx] - dMatrix[dxxyy][dyz]); rotatingMatrix[dxxyy][dzz] = sqrt(2.0)*cos(2.0*alpha)*dMatrix[dxxyy][dzz]; rotatingMatrix[dxxyy][dzx] = cos(2.0*alpha)* (-1.0*dMatrix[dxxyy][dzx] + dMatrix[dxxyy][dyz]); rotatingMatrix[dxxyy][dxxyy] = cos(2.0*alpha)* (dMatrix[dxxyy][dxxyy] + dMatrix[dxxyy][dxy]); } // First derivative of rotating matirx. // This derivative is related to a coordinate of atom A. // This method can not calculate d-orbital yet. // For rotating matirxi, see J. Mol. Struc. (Theochem), 419, 19 (1997) (ref. [BFB_1997]) // we set gamma=0 always. void Cndo2::CalcRotatingMatrix1stDerivatives(double*** rotMat1stDerivatives, const Atom& atomA, const Atom& atomB) const{ MallocerFreer::GetInstance()->Initialize( rotMat1stDerivatives, OrbitalType_end, OrbitalType_end, CartesianType_end); double x = atomB.GetXyz()[0] - atomA.GetXyz()[0]; double y = atomB.GetXyz()[1] - atomA.GetXyz()[1]; double z = atomB.GetXyz()[2] - atomA.GetXyz()[2]; double r = sqrt( x*x + y*y ); double R = sqrt( x*x + y*y + z*z ); if(r==0e0){ return; } // for s-function rotMat1stDerivatives[s][s][XAxis] = 0.0; rotMat1stDerivatives[s][s][YAxis] = 0.0; rotMat1stDerivatives[s][s][ZAxis] = 0.0; // for p-function rotMat1stDerivatives[py][py][XAxis] = -1.0/r + x*x/(r*r*r); rotMat1stDerivatives[py][pz][XAxis] = x*y/(R*R*R); rotMat1stDerivatives[py][px][XAxis] = (1.0/(r*r*r*R) + 1.0/(R*R*R*r))*x*y*z; rotMat1stDerivatives[pz][py][XAxis] = 0.0; rotMat1stDerivatives[pz][pz][XAxis] = x*z/(R*R*R); rotMat1stDerivatives[pz][px][XAxis] = x/(r*R) - x*r/(R*R*R); rotMat1stDerivatives[px][py][XAxis] = -1.0*x*y/(r*r*r); rotMat1stDerivatives[px][pz][XAxis] = -1.0/R + x*x/(R*R*R); rotMat1stDerivatives[px][px][XAxis] = -1.0*z/(r*R) + (1.0/(r*r*r*R) + 1.0/(R*R*R*r))*x*x*z; rotMat1stDerivatives[py][py][YAxis] = x*y/(r*r*r); rotMat1stDerivatives[py][pz][YAxis] = -1.0/R + y*y/(R*R*R); rotMat1stDerivatives[py][px][YAxis] = -1.0*z/(r*R) + (1.0/(r*r*r*R) + 1.0/(R*R*R*r))*y*y*z; rotMat1stDerivatives[pz][py][YAxis] = 0.0; rotMat1stDerivatives[pz][pz][YAxis] = y*z/(R*R*R); rotMat1stDerivatives[pz][px][YAxis] = y/(r*R) - y*r/(R*R*R); rotMat1stDerivatives[px][py][YAxis] = 1.0/r - y*y/(r*r*r); rotMat1stDerivatives[px][pz][YAxis] = x*y/(R*R*R); rotMat1stDerivatives[px][px][YAxis] = (1.0/(r*r*r*R) + 1.0/(R*R*R*r))*x*y*z; rotMat1stDerivatives[py][py][ZAxis] = 0.0; rotMat1stDerivatives[py][pz][ZAxis] = y*z/(R*R*R); rotMat1stDerivatives[py][px][ZAxis] = -1.0*y/(r*R) + y*z*z/(r*R*R*R); rotMat1stDerivatives[pz][py][ZAxis] = 0.0; rotMat1stDerivatives[pz][pz][ZAxis] = -1.0/R + z*z/(R*R*R); rotMat1stDerivatives[pz][px][ZAxis] = -1.0*z*r/(R*R*R); rotMat1stDerivatives[px][py][ZAxis] = 0.0; rotMat1stDerivatives[px][pz][ZAxis] = x*z/(R*R*R); rotMat1stDerivatives[px][px][ZAxis] = -1.0*x/(r*R) + x*z*z/(r*R*R*R); // for d-function // ToDo: First derivative of rotating matrix for d-orbital... } // Second derivative of rotating matirx. // Both derivatives are related to a coordinate of atom A. // This method can not calculate d-orbital yet. // For rotating matirxi, see J. Mol. Struc. (Theochem), 419, 19 (1997) (ref. [BFB_1997]) // we set gamma=0 always. void Cndo2::CalcRotatingMatrix2ndDerivatives(double**** rotMat2ndDerivatives, const Atom& atomA, const Atom& atomB) const{ MallocerFreer::GetInstance()->Initialize( rotMat2ndDerivatives, OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); double x = atomB.GetXyz()[0] - atomA.GetXyz()[0]; double y = atomB.GetXyz()[1] - atomA.GetXyz()[1]; double z = atomB.GetXyz()[2] - atomA.GetXyz()[2]; double r = sqrt( x*x + y*y ); double R = sqrt( x*x + y*y + z*z ); if(r==0e0){ return; } double temp1 = 1.0/(r*r*r*R) + 1.0/(r*R*R*R); double temp2 = 2.0/(r*r*r*R*R*R) + 3.0/(r*r*r*r*r*R) + 3.0/(r*R*R*R*R*R); double temp3 = 1.0/(r*r*r*R*R*R) + 3.0/(r*R*R*R*R*R); // for s-function rotMat2ndDerivatives[s][s][XAxis][XAxis] = 0.0; rotMat2ndDerivatives[s][s][XAxis][YAxis] = 0.0; rotMat2ndDerivatives[s][s][XAxis][ZAxis] = 0.0; rotMat2ndDerivatives[s][s][YAxis][XAxis] = 0.0; rotMat2ndDerivatives[s][s][YAxis][YAxis] = 0.0; rotMat2ndDerivatives[s][s][YAxis][ZAxis] = 0.0; rotMat2ndDerivatives[s][s][ZAxis][XAxis] = 0.0; rotMat2ndDerivatives[s][s][ZAxis][YAxis] = 0.0; rotMat2ndDerivatives[s][s][ZAxis][ZAxis] = 0.0; // for p-function, xx-derivatives rotMat2ndDerivatives[py][py][XAxis][XAxis] = -3.0*x/(r*r*r) + 3.0*x*x*x/(r*r*r*r*r); rotMat2ndDerivatives[py][pz][XAxis][XAxis] = -1.0*y/(R*R*R) + 3.0*x*x*y/(R*R*R*R*R); rotMat2ndDerivatives[py][px][XAxis][XAxis] = -1.0*temp1*y*z+temp2*x*x*y*z; rotMat2ndDerivatives[pz][py][XAxis][XAxis] = 0.0; rotMat2ndDerivatives[pz][pz][XAxis][XAxis] = -1.0*z/(R*R*R) + 3.0*x*x*z/(R*R*R*R*R); rotMat2ndDerivatives[pz][px][XAxis][XAxis] = -1.0/(r*R) + temp1*x*x +r/(R*R*R) - 3.0*x*x*r/(R*R*R*R*R) + x*x/(r*R*R*R); rotMat2ndDerivatives[px][py][XAxis][XAxis] = y/(r*r*r) - 3.0*x*x*y/(r*r*r*r*r); rotMat2ndDerivatives[px][pz][XAxis][XAxis] = -3.0*x/(R*R*R) + 3.0*x*x*x/(R*R*R*R*R); rotMat2ndDerivatives[px][px][XAxis][XAxis] = -3.0*temp1*x*z+temp2*x*x*x*z; // for p-function, xy-derivatives rotMat2ndDerivatives[py][py][XAxis][YAxis] = -1.0*y/(r*r*r) + 3.0*x*x*y/(r*r*r*r*r); rotMat2ndDerivatives[py][pz][XAxis][YAxis] = -1.0*x/(R*R*R) + 3.0*x*y*y/(R*R*R*R*R); rotMat2ndDerivatives[py][px][XAxis][YAxis] = -1.0*temp1*x*z+temp2*x*y*y*z; rotMat2ndDerivatives[pz][py][XAxis][YAxis] = 0.0; rotMat2ndDerivatives[pz][pz][XAxis][YAxis] = 3.0*x*y*z/(R*R*R*R*R); rotMat2ndDerivatives[pz][px][XAxis][YAxis] = temp1*x*y + x*y/(r*R*R*R) - 3.0*x*y*r/(R*R*R*R*R); rotMat2ndDerivatives[px][py][XAxis][YAxis] = x/(r*r*r) - 3.0*x*y*y/(r*r*r*r*r); rotMat2ndDerivatives[px][pz][XAxis][YAxis] = rotMat2ndDerivatives[py][pz][XAxis][XAxis]; rotMat2ndDerivatives[px][px][XAxis][YAxis] = rotMat2ndDerivatives[py][px][XAxis][XAxis]; // for p-function, yx-derivatives for(int i=py; i<=px; i++){ for(int j=py; j<=px; j++){ rotMat2ndDerivatives[i][j][YAxis][XAxis] = rotMat2ndDerivatives[i][j][XAxis][YAxis]; } } // for p-function, xz-derivatives rotMat2ndDerivatives[py][py][XAxis][ZAxis] = 0.0; rotMat2ndDerivatives[py][pz][XAxis][ZAxis] = rotMat2ndDerivatives[pz][pz][XAxis][YAxis]; rotMat2ndDerivatives[py][px][XAxis][ZAxis] = -1.0*temp1*x*y +temp3*x*y*z*z; rotMat2ndDerivatives[pz][py][XAxis][ZAxis] = 0.0; rotMat2ndDerivatives[pz][pz][XAxis][ZAxis] = -1.0*x/(R*R*R) + 3.0*x*z*z/(R*R*R*R*R); rotMat2ndDerivatives[pz][px][XAxis][ZAxis] = x*z/(r*R*R*R) - 3.0*x*z*r/(R*R*R*R*R); rotMat2ndDerivatives[px][py][XAxis][ZAxis] = 0.0; rotMat2ndDerivatives[px][pz][XAxis][ZAxis] = rotMat2ndDerivatives[pz][pz][XAxis][XAxis]; rotMat2ndDerivatives[px][px][XAxis][ZAxis] = 1.0/(r*R) - z*z/(r*R*R*R) -1.0*temp1*x*x+temp3*x*x*z*z; // for p-function, zx-derivatives for(int i=py; i<=px; i++){ for(int j=py; j<=px; j++){ rotMat2ndDerivatives[i][j][ZAxis][XAxis] = rotMat2ndDerivatives[i][j][XAxis][ZAxis]; } } // for p-function, yy-derivatives rotMat2ndDerivatives[py][py][YAxis][YAxis] = -1.0*x/(r*r*r) + 3.0*x*y*y/(r*r*r*r*r); rotMat2ndDerivatives[py][pz][YAxis][YAxis] = -3.0*y/(R*R*R) + 3.0*y*y*y/(R*R*R*R*R); rotMat2ndDerivatives[py][px][YAxis][YAxis] = -3.0*temp1*y*z+temp2*y*y*y*z; rotMat2ndDerivatives[pz][py][YAxis][YAxis] = 0.0; rotMat2ndDerivatives[pz][pz][YAxis][YAxis] = -1.0*z/(R*R*R) + 3.0*y*y*z/(R*R*R*R*R); rotMat2ndDerivatives[pz][px][YAxis][YAxis] = -1.0/(r*R) + temp1*y*y +r/(R*R*R) - 3.0*y*y*r/(R*R*R*R*R) + y*y/(r*R*R*R); rotMat2ndDerivatives[px][py][YAxis][YAxis] = 3.0*y/(r*r*r) - 3.0*y*y*y/(r*r*r*r*r); rotMat2ndDerivatives[px][pz][YAxis][YAxis] = rotMat2ndDerivatives[py][pz][XAxis][YAxis]; rotMat2ndDerivatives[px][px][YAxis][YAxis] = -1.0*temp1*x*z+temp2*x*y*y*z; // for p-function, yz-derivatives rotMat2ndDerivatives[py][py][YAxis][ZAxis] = 0.0; rotMat2ndDerivatives[py][pz][YAxis][ZAxis] = rotMat2ndDerivatives[pz][pz][YAxis][YAxis]; rotMat2ndDerivatives[py][px][YAxis][ZAxis] = 1.0/(r*R) - z*z/(r*R*R*R) -1.0*temp1*y*y+temp3*y*y*z*z; rotMat2ndDerivatives[pz][py][YAxis][ZAxis] = 0.0; rotMat2ndDerivatives[pz][pz][YAxis][ZAxis] = -1.0*y/(R*R*R) + 3.0*y*z*z/(R*R*R*R*R); rotMat2ndDerivatives[pz][px][YAxis][ZAxis] = y*z/(r*R*R*R) - 3.0*y*z*r/(R*R*R*R*R); rotMat2ndDerivatives[px][py][YAxis][ZAxis] = 0.0; rotMat2ndDerivatives[px][pz][YAxis][ZAxis] = rotMat2ndDerivatives[pz][pz][XAxis][YAxis]; rotMat2ndDerivatives[px][px][YAxis][ZAxis] = -1.0*temp1*x*y+temp3*x*y*z*z; // for p-function, zy-derivatives for(int i=py; i<=px; i++){ for(int j=py; j<=px; j++){ rotMat2ndDerivatives[i][j][ZAxis][YAxis] = rotMat2ndDerivatives[i][j][YAxis][ZAxis]; } } // for p-function, zz-derivatives rotMat2ndDerivatives[py][py][ZAxis][ZAxis] = 0.0; rotMat2ndDerivatives[py][pz][ZAxis][ZAxis] = rotMat2ndDerivatives[pz][pz][YAxis][ZAxis]; rotMat2ndDerivatives[py][px][ZAxis][ZAxis] = -3.0*y*z/(r*R*R*R) + 3.0*y*z*z*z/(r*R*R*R*R*R); rotMat2ndDerivatives[pz][py][ZAxis][ZAxis] = 0.0; rotMat2ndDerivatives[pz][pz][ZAxis][ZAxis] = -3.0*z/(R*R*R) + 3.0*z*z*z/(R*R*R*R*R); rotMat2ndDerivatives[pz][px][ZAxis][ZAxis] = -3.0*z*z*r/(R*R*R*R*R) + r/(R*R*R); rotMat2ndDerivatives[px][py][ZAxis][ZAxis] = 0.0; rotMat2ndDerivatives[px][pz][ZAxis][ZAxis] = rotMat2ndDerivatives[pz][pz][XAxis][ZAxis]; rotMat2ndDerivatives[px][px][ZAxis][ZAxis] = -3.0*x*z/(r*R*R*R) + 3.0*x*z*z*z/(r*R*R*R*R*R); // for d-function // ToDo: Second derivative of rotating matrix for d-orbital... } // see (B.40) in J. A. Pople book. void Cndo2::CalcDiatomicOverlapAOsInDiatomicFrame(double** diatomicOverlapAOs, const Atom& atomA, const Atom& atomB) const{ #ifdef MOLDS_DBG if(diatomicOverlapAOs==NULL){ throw MolDSException(this->errorMessageCalDiaOverlapAOsDiaFrameNullMatrix); } #endif int na = atomA.GetValenceShellType() + 1; int nb = atomB.GetValenceShellType() + 1; int m = 0; double alpha = 0.0; double beta = 0.0; double pre = 0.0; double reducedOverlapAOs = 0.0; double orbitalExponentA = 0.0; double orbitalExponentB = 0.0; double rAB = 0.0; // Inter nuclear distance between aton A and B. MallocerFreer::GetInstance()->Initialize(diatomicOverlapAOs, OrbitalType_end, OrbitalType_end); rAB = this->molecule->GetDistanceAtoms(atomA, atomB); for(int a=0; atheory); for(int b=0; btheory); if(realShpericalHarmonicsA->GetM() == realShpericalHarmonicsB->GetM()){ m = abs(realShpericalHarmonicsA->GetM()); alpha = orbitalExponentA * rAB; beta = orbitalExponentB * rAB; reducedOverlapAOs = this->GetReducedOverlapAOs(na, realShpericalHarmonicsA->GetL(), m, nb, realShpericalHarmonicsB->GetL(), alpha, beta); pre = pow(2.0*orbitalExponentA, na+0.5); pre *= pow(2.0*orbitalExponentB, nb+0.5); double factorials = Factorial(2*na)*Factorial(2*nb); pre /= sqrt(factorials); pre *= pow(rAB/2.0, na+nb+1.0); diatomicOverlapAOs[valenceOrbitalA][valenceOrbitalB] = pre*reducedOverlapAOs; } } } /* for(int i=0;iOutputLog(boost::format("diatomicOverlapAOs[%d][%d]=%lf\n") % i % j % diatomicOverlapAOs[i][j]); } } */ } // First derivative of (B.40) in J. A. Pople book. void Cndo2::CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(double** diatomicOverlapAOsDeri, const Atom& atomA, const Atom& atomB) const{ int na = atomA.GetValenceShellType() + 1; int nb = atomB.GetValenceShellType() + 1; int m = 0; double alpha = 0.0; double beta = 0.0; double pre = 0.0; double reducedOverlapAOs = 0.0; double reducedOverlapAOs1stDerivAlpha = 0.0; double reducedOverlapAOs1stDerivBeta = 0.0; double orbitalExponentA = 0.0; double orbitalExponentB = 0.0; double temp1=0.0; double temp2=0.0; MallocerFreer::GetInstance()->Initialize(diatomicOverlapAOsDeri, OrbitalType_end, OrbitalType_end); double R = this->molecule->GetDistanceAtoms(atomA, atomB); for(int a=0; atheory); for(int b=0; btheory); if(realShpericalHarmonicsA.GetM() == realShpericalHarmonicsB.GetM()){ m = abs(realShpericalHarmonicsA.GetM()); alpha = orbitalExponentA * R; beta = orbitalExponentB * R; reducedOverlapAOs = this->GetReducedOverlapAOs(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs1stDerivAlpha = this->GetReducedOverlapAOs1stDerivativeAlpha( na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs1stDerivBeta = this->GetReducedOverlapAOs1stDerivativeBeta( na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); temp1 = static_cast(na+nb+1)*pow(R,na+nb)*reducedOverlapAOs; temp2 = pow(R,na+nb+1)*(orbitalExponentA*reducedOverlapAOs1stDerivAlpha +orbitalExponentB*reducedOverlapAOs1stDerivBeta); pre = pow(2.0*orbitalExponentA, na+0.5); pre *= pow(2.0*orbitalExponentB, nb+0.5); double factorials = Factorial(2*na)*Factorial(2*nb); pre /= sqrt(factorials); pre /= pow(2.0, na+nb+1.0); diatomicOverlapAOsDeri[valenceOrbitalA][valenceOrbitalB] = pre*(temp1+temp2); } } } /* for(int i=0;iOutputLog(boost::format("diatomicOverlapAOs[%d][%d]=%lf\n") % i % j % diatomicOverlapAOs[i][j]); } } */ } // Second derivative of (B.40) in J. A. Pople book. void Cndo2::CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(double** diatomicOverlapAOs2ndDeri, const Atom& atomA, const Atom& atomB) const{ int na = atomA.GetValenceShellType() + 1; int nb = atomB.GetValenceShellType() + 1; int m = 0; double alpha = 0.0; double beta = 0.0; double pre = 0.0; double reducedOverlapAOs = 0.0; double reducedOverlapAOs1stDerivAlpha = 0.0; double reducedOverlapAOs1stDerivBeta = 0.0; double reducedOverlapAOs2ndDerivAlpha = 0.0; double reducedOverlapAOs2ndDerivBeta = 0.0; double reducedOverlapAOs2ndDerivAlphaBeta = 0.0; double orbitalExponentA = 0.0; double orbitalExponentB = 0.0; double temp1=0.0; double temp2=0.0; double temp3=0.0; MallocerFreer::GetInstance()->Initialize(diatomicOverlapAOs2ndDeri, OrbitalType_end, OrbitalType_end); double R = this->molecule->GetDistanceAtoms(atomA, atomB); for(int a=0; atheory); for(int b=0; btheory); if(realShpericalHarmonicsA.GetM() == realShpericalHarmonicsB.GetM()){ m = abs(realShpericalHarmonicsA.GetM()); alpha = orbitalExponentA * R; beta = orbitalExponentB * R; reducedOverlapAOs = this->GetReducedOverlapAOs(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs1stDerivAlpha = this->GetReducedOverlapAOs1stDerivativeAlpha(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs1stDerivBeta = this->GetReducedOverlapAOs1stDerivativeBeta(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs2ndDerivAlpha = this->GetReducedOverlapAOs2ndDerivativeAlpha(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs2ndDerivBeta = this->GetReducedOverlapAOs2ndDerivativeBeta(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); reducedOverlapAOs2ndDerivAlphaBeta = this->GetReducedOverlapAOs2ndDerivativeAlphaBeta(na, realShpericalHarmonicsA.GetL(), m, nb, realShpericalHarmonicsB.GetL(), alpha, beta); temp1 = static_cast(na+nb+1) *static_cast(na+nb) *pow(R,na+nb-1)*reducedOverlapAOs; temp2 = 2.0*static_cast(na+nb+1)*pow(R,na+nb) *(orbitalExponentA*reducedOverlapAOs1stDerivAlpha +orbitalExponentB*reducedOverlapAOs1stDerivBeta); temp3 = pow(R,na+nb+1) *(pow(orbitalExponentA,2.0)*reducedOverlapAOs2ndDerivAlpha +pow(orbitalExponentB,2.0)*reducedOverlapAOs2ndDerivBeta +2.0*orbitalExponentA*orbitalExponentB*reducedOverlapAOs2ndDerivAlphaBeta); pre = pow(2.0*orbitalExponentA, na+0.5); pre *= pow(2.0*orbitalExponentB, nb+0.5); double factorials = Factorial(2*na)*Factorial(2*nb); pre /= sqrt(factorials); pre /= pow(2.0, na+nb+1.0); diatomicOverlapAOs2ndDeri[valenceOrbitalA][valenceOrbitalB] = pre*(temp1+temp2+temp3); } } } /* for(int i=0;iOutputLog(boost::format("diatomicOverlapAOs[%d][%d]=%lf\n") % i % j % diatomicOverlapAOs[i][j]); } } */ } // see (B.63) in Pople book. void Cndo2::RotateDiatmicOverlapAOsToSpaceFrame(double** diatomicOverlapAOs, double const* const* rotatingMatrix, double* tmpDiatomicOverlapAOs, double** tmpOldDiatomicOverlapAOs, double** tmpMatrixBC, double* tmpVectorBC) const{ #ifdef MOLDS_DBG if(diatomicOverlapAOs==NULL){ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullDiaMatrix); } if(rotatingMatrix==NULL){ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullRotMatrix); } if(tmpDiatomicOverlapAOs==NULL){ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpDiaMatrix); } if(tmpOldDiatomicOverlapAOs==NULL){ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpOldDiaMatrix); } if(tmpMatrixBC==NULL){ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpMatrixBC); } if(tmpVectorBC==NULL){ throw MolDSException(this->errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpVectorBC); } #endif for(int i=0; iDgemmm(isColumnMajorRotatingMatrix, isColumnMajorTmpOldDiatomicOverlap, !isColumnMajorRotatingMatrix, OrbitalType_end, OrbitalType_end, OrbitalType_end, OrbitalType_end, alpha, rotatingMatrix, tmpOldDiatomicOverlapAOs, rotatingMatrix, beta, diatomicOverlapAOs, tmpDiatomicOverlapAOs, tmpMatrixBC, tmpVectorBC); /* for(int i=0;iOutputLog(boost::format("rotated diatomicOverlapAOs[%d][%d]=%lf\n") % i % j % diatomicOverlapAOs[i][j]); this->OutputLog(boost::format("rotating[%d][%d]=%lf\n") % i % j % rotating[i][j]); } } */ } void Cndo2::SetOverlapAOsElement(double** overlapAOs, double const* const* diatomicOverlapAOs, const Atom& atomA, const Atom& atomB, bool isSymmetricOverlapAOs) const{ #ifdef MOLDS_DBG if(diatomicOverlapAOs==NULL){ throw MolDSException(this->errorMessageSetOverlapAOsElementNullDiaMatrix); } #endif int firstAOIndexAtomA = atomA.GetFirstAOIndex(); int firstAOIndexAtomB = atomB.GetFirstAOIndex(); OrbitalType orbitalA; OrbitalType orbitalB; int mu=0; int nu=0; for(int i=0; iGetAuxiliaryA(i, 0.5*(alpha+beta)); temp *= this->GetAuxiliaryB(j, 0.5*(alpha-beta)); value += temp; } } } value *= this->GetAuxiliaryD(la, lb, m); return value; } // see (B.30) in J. A. Pople book. double Cndo2::GetReducedOverlapAOs(int na, int nb, double alpha, double beta) const{ double value = 0.0; double temp = 0.0; for(int k=0; k<=na+nb; k++){ temp = Cndo2::ReducedOverlapAOsParameters::Z[na][nb][k]; if(0e0GetAuxiliaryA(k, 0.5*(alpha+beta)); temp *= this->GetAuxiliaryB(na+nb-k, 0.5*(alpha-beta)); value += temp; } } value *= 0.5; return value; } // First derivative of (B.24) in J. A. Pople book. // This derivative is carried out by alpha. double Cndo2::GetReducedOverlapAOs1stDerivativeAlpha(int na, int la, int m, int nb, int lb, double alpha, double beta) const{ double value = 0.0; double temp1 = 0.0; double temp2 = 0.0; int I = 2*ShellType_end+1; int J = 2*ShellType_end+1; for(int i=0; iGetAuxiliaryA1stDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB(j, 0.5*(alpha-beta)); temp2 = this->GetAuxiliaryA(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB1stDerivative(j, 0.5*(alpha-beta)); value += Cndo2::ReducedOverlapAOsParameters::Y[na][nb][la][lb][m][i][j]*(temp1 + temp2); } } } value *= 0.5*this->GetAuxiliaryD(la, lb, m); return value; } // First derivative of (B.24) in J. A. Pople book. // This derivative is carried out by Beta. double Cndo2::GetReducedOverlapAOs1stDerivativeBeta(int na, int la, int m, int nb, int lb, double alpha, double beta) const{ double value = 0.0; double temp1 = 0.0; double temp2 = 0.0; int I = 2*ShellType_end+1; int J = 2*ShellType_end+1; for(int i=0; iGetAuxiliaryA1stDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB(j, 0.5*(alpha-beta)); temp2 = this->GetAuxiliaryA(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB1stDerivative(j, 0.5*(alpha-beta)); value += Cndo2::ReducedOverlapAOsParameters::Y[na][nb][la][lb][m][i][j]*(temp1 - temp2); } } } value *= 0.5*this->GetAuxiliaryD(la, lb, m); return value; } // Second derivative of (B.24) in J. A. Pople book. // This derivative is carried out by alpha twice. double Cndo2::GetReducedOverlapAOs2ndDerivativeAlpha(int na, int la, int m, int nb, int lb, double alpha, double beta) const{ double value = 0.0; double temp1 = 0.0; double temp2 = 0.0; double temp3 = 0.0; int I = 2*ShellType_end+1; int J = 2*ShellType_end+1; for(int i=0; iGetAuxiliaryA2ndDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB(j, 0.5*(alpha-beta)); temp2 = this->GetAuxiliaryA(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB2ndDerivative(j, 0.5*(alpha-beta)); temp3 = this->GetAuxiliaryA1stDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB1stDerivative(j, 0.5*(alpha-beta)); value += Cndo2::ReducedOverlapAOsParameters::Y[na][nb][la][lb][m][i][j]*(temp1 + temp2 + 2.0*temp3); } } } value *= 0.25*this->GetAuxiliaryD(la, lb, m); return value; } // Second derivative of (B.24) in J. A. Pople book. // This derivative is carried out by beta twice. double Cndo2::GetReducedOverlapAOs2ndDerivativeBeta(int na, int la, int m, int nb, int lb, double alpha, double beta) const{ double value = 0.0; double temp1 = 0.0; double temp2 = 0.0; double temp3 = 0.0; int I = 2*ShellType_end+1; int J = 2*ShellType_end+1; for(int i=0; iGetAuxiliaryA2ndDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB(j, 0.5*(alpha-beta)); temp2 = this->GetAuxiliaryA(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB2ndDerivative(j, 0.5*(alpha-beta)); temp3 = this->GetAuxiliaryA1stDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB1stDerivative(j, 0.5*(alpha-beta)); value += Cndo2::ReducedOverlapAOsParameters::Y[na][nb][la][lb][m][i][j]*(temp1 + temp2 - 2.0*temp3); } } } value *= 0.25*this->GetAuxiliaryD(la, lb, m); return value; } // Second derivative of (B.24) in J. A. Pople book. // This derivative is carried out by alpha and beta. double Cndo2::GetReducedOverlapAOs2ndDerivativeAlphaBeta(int na, int la, int m, int nb, int lb, double alpha, double beta) const{ double value = 0.0; double temp1 = 0.0; double temp2 = 0.0; int I = 2*ShellType_end+1; int J = 2*ShellType_end+1; for(int i=0; iGetAuxiliaryA2ndDerivative(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB(j, 0.5*(alpha-beta)); temp2 = this->GetAuxiliaryA(i, 0.5*(alpha+beta)) *this->GetAuxiliaryB2ndDerivative(j, 0.5*(alpha-beta)); value += Cndo2::ReducedOverlapAOsParameters::Y[na][nb][la][lb][m][i][j]*(temp1 - temp2); } } } value *= 0.25*this->GetAuxiliaryD(la, lb, m); return value; } // see (B.22) in J. A. Pople book. double Cndo2::GetAuxiliaryA(int k, double rho) const{ double value = 0.0; double tmp1 = 0.0; value = exp(-1.0*rho)*static_cast(Factorial(k)); for(int mu=1; mu<=k+1; mu++){ double tmp2=rho; // tmp2 = pow(rho,mu) for(int nu=1; nu(Factorial(k-mu+1))); } value *= tmp1; return value; } // First derivative of (B.22) in J. A. Pople book. double Cndo2::GetAuxiliaryA1stDerivative(int k, double rho) const{ return -1.0*this->GetAuxiliaryA(k+1, rho); } // Second derivative of (B.22) in J. A. Pople book. double Cndo2::GetAuxiliaryA2ndDerivative(int k, double rho) const{ return this->GetAuxiliaryA(k+2, rho); } // see (B.23) in J. A. Pople book. double Cndo2::GetAuxiliaryB(int k, double rho) const{ double value = 0.0; double pre1 = 0.0; double pre2 = 0.0; double tmp1 = 0.0; double tmp2 = 0.0; if(fabs(rho)>0){ pre1 = -1.0*exp(-1.0*rho); pre2 = -1.0*exp(rho); for(int mu=1; mu<=k+1; mu++){ double tmp3 = rho; // tmp3 = pow(rho,mu) for(int nu=1; nu(Factorial(k)/Factorial(k-mu+1)) /tmp3; tmp2 += static_cast(Factorial(k)/Factorial(k-mu+1))*tmp4/tmp3; } value = pre1*tmp1 + pre2*tmp2; } else{ if(k%2 == 0){ value = 2.0/(1.0+static_cast(k)); } else{ value = 0; } } return value; } // First derivative of (B.23) in J. A. Pople book. double Cndo2::GetAuxiliaryB1stDerivative(int k, double rho) const{ return -1.0*this->GetAuxiliaryB(k+1, rho); } // Second derivative of (B.23) in J. A. Pople book. double Cndo2::GetAuxiliaryB2ndDerivative(int k, double rho) const{ return this->GetAuxiliaryB(k+2, rho); } // see (B.16) in J. A. Pople book. double Cndo2::GetAuxiliaryD(int la, int lb, int m) const{ string errorMessageAuxiliaryDNegativeM = "Error in cndo::Cndo2::GetAuxiliaryD: m<0\n"; double value = 0.0; if(m<0){ stringstream ss; ss << errorMessageAuxiliaryDNegativeM; throw MolDSException(ss.str()); } double tmp = Factorial(m+1)/8.0; double pre = tmp*tmp; double termA = ( (2.0*la+1.0)*Factorial(la-m) ) / ( 2.0*Factorial(la+m) ); double termB = ( (2.0*lb+1.0)*Factorial(lb-m) ) / ( 2.0*Factorial(lb+m) ); value = pre*sqrt(termA)*sqrt(termB); //this->OutputLog(boost::format("pre=%lf, termA=%lf, termB=%lf\n") % pre % termA % termB); return value; } } molds/src/cndo/Cndo2.h0000644000175000017500000010421212255563413013112 0ustar mbamba//************************************************************************// // Copyright (C) 2011-2013 Mikiya Fujii // // 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_CNDO #define INCLUDED_CNDO namespace MolDS_cndo{ /*** * References for Cndo2 are [PB_1970], [PSS_1965], and [PS_1965]. */ class Cndo2 : public MolDS_base::ElectronicStructure{ public: Cndo2(); virtual ~Cndo2(); virtual void SetMolecule(MolDS_base::Molecule* molecule); void DoSCF(bool requiresGuess=true); virtual void OutputSCFResults() const; double const* const* GetFockMatrix() const{return this->fockMatrix;}; double const* GetEnergiesMO() const{return this->energiesMO;}; virtual void DoCIS(); virtual void OutputCISResults() const; double const* const* GetMatrixCIS() const{return this->matrixCIS;}; double const* GetExcitedEnergies() const{return this->excitedEnergies;}; double const* const* GetForce(int elecState); double const* const* const* GetForce(const std::vector& elecStates); double GetElectronicEnergy(int elecState) const; double GetCoreRepulsionEnergy() const; double GetVdWCorrectionEnergy() const; void CalcOverlapAOsWithAnotherConfiguration(double** overlapAOs, const MolDS_base::Molecule& lhsMolecule) const; void CalcOverlapMOsWithAnotherElectronicStructure(double** overlapMOs, double const* const* overlapAOs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const; virtual void CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, double const* const* overlapMOs) const; virtual void CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, double const* const* overlapSingletSDs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const; MolDS_base::TheoryType GetTheoryType() const; protected: std::string errorMessageAtomA; std::string errorMessageAtomB; std::string errorMessageAtomType; std::string errorMessageOrbitalType; std::string errorMessageCartesianType; std::string errorMessageSCFNotConverged; std::string errorMessageMoleculeNotSet; std::string errorMessageOddTotalValenceElectrions; std::string errorMessageNotEnebleAtomType; std::string errorMessageCoulombInt; std::string errorMessageExchangeInt; std::string errorMessageMolecularIntegralElement; std::string errorMessageGetDiatomCoreRepulsion2ndDerivativeNotImplemented; std::string errorMessageGetGaussianCartesianMatrixBadOrbital; std::string errorMessageGetGaussianOverlapAOsBadOrbital; std::string errorMessageGetGaussianOverlapAOs1stDerivativeOrbitalD; std::string errorMessageCISNotImplemented; std::string errorMessageCalcForceNotImplemented; std::string errorMessageGetElectronicEnergyNULLCISEnergy; std::string errorMessageGetElectronicEnergyEnergyNotCalculated; std::string errorMessageGetElectronicEnergyNumberCISStates; std::string errorMessageGetElectronicEnergySetElecState; std::string errorMessageCalcElectronicTransitionDipoleMomentBadState; std::string errorMessageCalcFrequenciesNormalModesBadTheory; std::string errorMessageFromState; std::string errorMessageToState; std::string errorMessageNonExcitedStates; std::string messageSCFMetConvergence; std::string messageStartSCF; std::string messageDoneSCF; std::string messageOmpElapsedTimeSCF; std::string messageMullikenAtoms; std::string messageMullikenAtomsTitle; std::string messageUnpairedAtoms; std::string messageUnpairedAtomsTitle; std::string messageUnitSec; std::vector enableAtomTypes; MolDS_base::Molecule* molecule; MolDS_base::TheoryType theory; double coreRepulsionEnergy; double coreEpcCoulombEnergy; double vdWCorrectionEnergy; int matrixCISdimension; double** fockMatrix; double* energiesMO; double** orbitalElectronPopulation; //P_{\mu\nu} of (2.50) in J. A. Pople book. double*** orbitalElectronPopulationCIS; double* atomicElectronPopulation; //P_{AB} of (3.21) in J. A. Pople book. double** atomicElectronPopulationCIS; double** atomicUnpairedPopulationCIS; double** overlapAOs; // overlap integral between AOs double****** twoElecsTwoAtomCores; double****** twoElecsAtomEpcCores; double*** cartesianMatrix; // cartesian matrix represented by AOs double*** electronicTransitionDipoleMoments; // Diagnonal terms are electronic dipole moments of each eigenstates (i.e. electronicDipole[0][0][XAxis] is the x-component of the electronic dipole moment of the ground state. electronicDipole[10][10][XAxis] is the x-component of the electronic dipole moment of the 10-th excited state). Off-diagonal terms are transition dipole moments between eigenstates (i.e. electronicDipole[10][0][XAxis] is the x-component of the transition dipole moment from the ground state to 10-th excited state.). double* coreDipoleMoment; // dipole moment of configuration. double* normalForceConstants; // force constants of normal modes double** normalModes; // in mass-weighted coordinates double** matrixCIS; double* excitedEnergies; double* freeExcitonEnergiesCIS; double*** matrixForce; virtual void SetMessages(); virtual void SetEnableAtomTypes(); virtual void CalcSCFProperties(); virtual void CalcCISProperties(); virtual void CalcNormalModes(double** normalModes, double* normalForceConstants, const MolDS_base::Molecule& molecule) const; virtual void CalcElectronicTransitionDipoleMoment(double* transitionDipoleMoment, int to, int from, double const* const* fockMatrix, double const* const* matrixCIS, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs, double const* groundStateDipole) const; double GetBondingAdjustParameterK(MolDS_base::ShellType shellA, MolDS_base::ShellType shellB) const; virtual double GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const; virtual double GetAtomCoreEpcCoulombEnergy (int indexAtom, int indexEpc) const; virtual double GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA) const; virtual double GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; virtual double GetDiatomVdWCorrectionEnergy(int indexAtomA, int indexAtomB) const; virtual double GetDiatomVdWCorrection1stDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA) const; virtual double GetDiatomVdWCorrection2ndDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; double GetReducedOverlapAOs (int na, int nb, double alpha, double beta) const; double GetReducedOverlapAOs (int na, int la, int m, int nb, int lb, double alpha, double beta) const; double GetReducedOverlapAOs1stDerivativeAlpha (int na, int la, int m, int nb, int lb, double alpha, double beta) const; double GetReducedOverlapAOs1stDerivativeBeta (int na, int la, int m, int nb, int lb, double alpha, double beta) const; double GetReducedOverlapAOs2ndDerivativeAlpha (int na, int la, int m, int nb, int lb, double alpha, double beta) const; double GetReducedOverlapAOs2ndDerivativeBeta (int na, int la, int m, int nb, int lb, double alpha, double beta) const; double GetReducedOverlapAOs2ndDerivativeAlphaBeta(int na, int la, int m, int nb, int lb, double alpha, double beta) const; double GetOverlapAOsElement1stDerivativeByGTOExpansion(const MolDS_base_atoms::Atom& atomA, int valenceIndexA, const MolDS_base_atoms::Atom& atomB, int valenceIndexB, MolDS_base::STOnGType stonG, MolDS_base::CartesianType axisA) const; // See [DY_1977]. void CalcRotatingMatrix(double** rotatingMatrix, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcGammaAB(double** gammaAB, const MolDS_base::Molecule& molecule) const; virtual double GetFockDiagElement(const MolDS_base_atoms::Atom& atomA, int indexAtomA, int mu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual double GetFockOffDiagElement(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, int indexAtomA, int indexAtomB, int mu, int nu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* overlapAOs, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; void TransposeFockMatrixMatrix(double** transposedFockMatrix) const; virtual void CalcDiatomicOverlapAOsInDiatomicFrame(double** diatomicOverlapAOs, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(double** diatomicOverlapAOsDeri, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(double** diatomicOverlapAOs2ndDeri, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; void CalcDiatomicOverlapAOs1stDerivatives(double*** diatomicOverlapAOs1stDerivs, double** tmpDiaOverlapAOsInDiaFrame, double** tmpDiaOverlapAOs1stDerivInDiaFrame, double** tmpRotMat, double** tmpRotMat1stDeriv, double*** tmpRotMat1stDerivs, double** tmpRotatedDiatomicOverlap, double* tmpRotatedDiatomicOverlapVec, double** tmpMatrixBC, double* tmpVectorBC, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; void CalcDiatomicOverlapAOs1stDerivatives(double*** diatomicOverlapAOs1stDerivs, double** tmpDiaOverlapAOsInDiaFrame, double** tmpDiaOverlapAOs1stDerivInDiaFrame, double** tmpRotMat, double** tmpRotMat1stDeriv, double*** tmpRotMat1stDerivs, double** tmpRotatedDiatomicOverlap, double* tmpRotatedDiatomicOverlapVec, double** tmpMatrixBC, double* tmpVectorBC, int indexAtomA, int indexAtomB) const; void CalcDiatomicOverlapAOs2ndDerivatives(double**** overlapAOs2ndDeri, double** tmpDiaOverlapAOsInDiaFrame, double** tmpDiaOverlapAOs1stDerivInDiaFrame, double** tmpDiaOverlapAOs2ndDerivInDiaFrame, double*** tmpDiaOverlapAOs1stDerivs, double**** tmpDiaOverlapAOs2ndDerivs, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpRotMat2ndDerivs, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; void CalcDiatomicOverlapAOs2ndDerivatives(double**** overlapAOs2ndDeri, double** tmpDiaOverlapAOsInDiaFrame, double** tmpDiaOverlapAOs1stDerivInDiaFrame, double** tmpDiaOverlapAOs2ndDerivInDiaFrame, double*** tmpDiaOverlapAOs1stDerivs, double**** tmpDiaOverlapAOs2ndDerivs, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpRotMat2ndDerivs, int indexAtomA, int indexAtomB) const; double Get2ndDerivativeElementFromDistanceDerivatives(double firstDistanceDeri, double secondDistanceDeri, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2, double* cartesian, double rAB) const; virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const; virtual void CalcTwoElecsTwoCores(double****** twoElecsTwoAtomCores, double****** twoElecsAtomEpcCores, const MolDS_base::Molecule& molecule) const; virtual void CalcForce(const std::vector& elecStates); void CalcRotatingMatrix1stDerivatives(double*** rotMat1stDerivatives, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; void CalcRotatingMatrix2ndDerivatives(double**** rotMat2ndDerivatives, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; struct MoEnergyGap{ double energyGap; int occIndex; int virIndex; int slaterIndex; }; struct LessMoEnergyGap { bool operator()(const MoEnergyGap& rLeft, const MoEnergyGap& rRight) const { return rLeft.energyGap < rRight.energyGap; } }; struct CISEigenVectorCoefficient{ double coefficient; int occIndex; int virIndex; int slaterIndex; }; struct MoreCISEigenVectorCoefficient { bool operator()(const CISEigenVectorCoefficient& rLeft, const CISEigenVectorCoefficient& rRight) const { return fabs(rLeft.coefficient) > fabs(rRight.coefficient); } }; private: std::string errorMessageCalDiaOverlapAOsDiaFrameNullMatrix; std::string errorMessageCalcRotatingMatrixNullRotMatrix; std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullDiaMatrix; std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullRotMatrix; std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpDiaMatrix; std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpOldDiaMatrix; std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpMatrixBC; std::string errorMessageRotDiaOverlapAOsToSpaceFrameNullTmpVectorBC; std::string errorMessageSetOverlapAOsElementNullDiaMatrix; std::string errorMessageCalcOverlapAOsDifferentConfigurationsDiffAOs; std::string errorMessageCalcOverlapAOsDifferentConfigurationsDiffAtoms; std::string errorMessageCalcOverlapAOsDifferentConfigurationsOverlapAOsNULL; std::string errorMessageLhs; std::string errorMessageRhs; std::string messageIterSCFTitle; std::string messageIterSCF; std::string messageDiisApplied; std::string messageDampingApplied; std::string messageEnergyMO; std::string messageEnergyMOTitle; std::string messageElecEnergy; std::string messageNoteElecEnergy; std::string messageNoteElecEnergyVdW; std::string messageNoteElecEnergyEpcVdW; std::string messageNoteElecEnergyEpc; std::string messageElecEnergyTitle; std::string messageOcc; std::string messageUnOcc; std::string messageCoreRepulsionTitle; std::string messageCoreRepulsion; std::string messageCoreEpcCoulombTitle; std::string messageCoreEpcCoulomb; std::string messageVdWCorrectionTitle; std::string messageVdWCorrection; std::string messageElectronicDipoleMomentTitle; std::string messageElectronicDipoleMoment; std::string messageCoreDipoleMomentTitle; std::string messageCoreDipoleMoment; std::string messageTotalDipoleMomentTitle; std::string messageTotalDipoleMoment; std::string messageMullikenAtomsSCF; std::string messageNormalModesTitle; std::string messageNormalModesUnitsMassWeighted; std::string messageNormalModesUnitsNonMassWeighted; std::string messageNormalModesMassWeighted; std::string messageNormalModesNonMassWeighted; std::string messageNormalModesImaginaryFrequencies; double elecSCFEnergy; double bondingAdjustParameterK[2]; //see (3.79) in J. A. Pople book double** gammaAB; class ReducedOverlapAOsParameters : private MolDS_base::Uncopyable{ public: // use Y[na][nb][la][lb][m][i][j] // as Y_{ij\lammda} in (B.20) in Pople book for given na, nb, la, lb, m, i, and j. static const double Y[MolDS_base::ShellType_end+1] [MolDS_base::ShellType_end+1] [MolDS_base::ShellType_end] [MolDS_base::ShellType_end] [MolDS_base::ShellType_end] [2*MolDS_base::ShellType_end+1] [2*MolDS_base::ShellType_end+1]; // use Z[na][nb][k] as Z_{k} in (B.30) in Pople book for given na, nb, and k. static const double Z[2*MolDS_base::ShellType_end] [2*MolDS_base::ShellType_end] [4*MolDS_base::ShellType_end-1]; private: ReducedOverlapAOsParameters(); ~ReducedOverlapAOsParameters(); }; void OutputMOEnergies() const; void OutputSCFEnergies() const; void OutputSCFDipole() const; void OutputSCFMulliken() const; void OutputNormalModes(double const* const* normalModes, double const* normalForceConstants, const MolDS_base::Molecule& molecule) const; void CalcCoreRepulsionEnergy(); void CalcVdWCorrectionEnergy(); double GetVdwDampingValue(double vdWDistance, double distance) const; double GetVdwDampingValue1stDerivative(double vdWDistance, double distance) const; double GetVdwDampingValue2ndDerivative(double vdWDistance, double distance) const; void CalcElectronicDipoleMomentGroundState(double*** electronicTransitionDipoleMoments, double const* const* const* cartesianMatrix, const MolDS_base::Molecule& molecule, double const* const* orbitalElectronPopulation, double const* const* overlapAOs) const; bool SatisfyConvergenceCriterion(double const* const* oldOrbitalElectronPopulation, double const* const* orbitalElectronPopulation, int numberAOs, double* rmsDensity, int times, double diisErro, bool hasAppliedDIIS, bool hasAppliedDamping) const; void UpdateOldOrbitalElectronPopulation(double** oldOrbitalElectronPopulation, double const* const* orbitalElectronPopulation, int numberAOs) const; void CalcOrbitalElectronPopulation(double** orbitalElectronPopulation, const MolDS_base::Molecule& molecule, double const* const* fockMatrix) const; void CalcAtomicElectronPopulation(double* atomicElectronPopulation, double const* const* orbitalElectronPopulation, const MolDS_base::Molecule& molecule) const; void CalcCoreDipoleMoment(double* coreDipoleMoment, const MolDS_base::Molecule& molecule) const; void CalcCartesianMatrixByGTOExpansion(double*** cartesianMatrix, const MolDS_base::Molecule& molecule, MolDS_base::STOnGType stonG) const; void CalcCartesianMatrixElementsByGTOExpansion(double& xComponent, double& yComponent, double& zComponent, const MolDS_base_atoms::Atom& atomA, int valenceIndexA, const MolDS_base_atoms::Atom& atomB, int valenceIndexB, MolDS_base::STOnGType stonG) const; double GetGaussianCartesianMatrix(MolDS_base::AtomType atomTypeA, MolDS_base::OrbitalType valenceOrbitalA, double gaussianExponentA, double const* xyzA, MolDS_base::AtomType atomTypeB, MolDS_base::OrbitalType valenceOrbitalB, double gaussianExponentB, double const* xyzB, double rAB, MolDS_base::CartesianType axis) const; double GetGaussianCartesianMatrix(MolDS_base::AtomType atomTypeA, MolDS_base::OrbitalType valenceOrbitalA, double gaussianExponentA, double const* xyzA, MolDS_base::AtomType atomTypeB, MolDS_base::OrbitalType valenceOrbitalB, double gaussianExponentB, double const* xyzB, double rAB, double ovelapSASB, MolDS_base::CartesianType axis) const; void CalcOverlapAOs(double** overlapAOs, const MolDS_base::Molecule& molecule) const; void CalcOverlapAOsByGTOExpansion(double** overlapAOs, const MolDS_base::Molecule& molecule, MolDS_base::STOnGType stonG) const; //See [DY_1977] double GetOverlapAOsElementByGTOExpansion(const MolDS_base_atoms::Atom& atomA, int valenceIndexA, const MolDS_base_atoms::Atom& atomB, int valenceIndexB, MolDS_base::STOnGType stonG) const; // see [DY_1977] double GetGaussianOverlapAOsSASB(double gaussianExponentA, double gaussianExponentB, double rAB) const; // see [DY_1977] double GetGaussianOverlapAOs(MolDS_base::AtomType atomTypeA, MolDS_base::OrbitalType valenceOrbitalA, double gaussianExponentA, MolDS_base::AtomType atomTypeB, MolDS_base::OrbitalType valenceOrbitalB, double gaussianExponentB, double dx, double dy, double dz, double rAB) const; // see [DY_1977] double GetGaussianOverlapAOs(MolDS_base::AtomType atomTypeA, MolDS_base::OrbitalType valenceOrbitalA, double gaussianExponentA, MolDS_base::AtomType atomTypeB, MolDS_base::OrbitalType valenceOrbitalB, double gaussianExponentB, double dx, double dy, double dz, double rAB, double ovelapSASB) const; // see [DY_1977] double GetGaussianOverlapAOs1stDerivative(MolDS_base::AtomType atomTypeA, MolDS_base::OrbitalType valenceOrbitalA, double gaussianExponentA, MolDS_base::AtomType atomTypeB, MolDS_base::OrbitalType valenceOrbitalB, double gaussianExponentB, double dx, double dy, double dz, double rAB, MolDS_base::CartesianType axisA) const;// see [DY_1977] void CalcFockMatrix(double** fockMatrix, const MolDS_base::Molecule& molecule, double const* const* overlapAOs, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; void RotateDiatmicOverlapAOsToSpaceFrame(double** diatomicOverlapAOs, double const* const* rotatingMatrix, double* tmpDiatomicOverlapAOs, double** tmpOldDiatomicOverlapAOs, double** tmpMatrixBC, double* tmpVectorBC) const; void SetOverlapAOsElement(double** overlapAOs, double const* const* diatomicOverlapAOs, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, bool isSymmetricOverlapAOs = true) const; double GetAuxiliaryA(int k, double rho) const; double GetAuxiliaryB(int k, double rho) const; double GetAuxiliaryD(int la, int lb, int m) const; double GetAuxiliaryA1stDerivative(int k, double rho) const; double GetAuxiliaryA2ndDerivative(int k, double rho) const; double GetAuxiliaryB1stDerivative(int k, double rho) const; double GetAuxiliaryB2ndDerivative(int k, double rho) const; void DoDamp(double rmsDensity, bool& hasAppliedDamping, double** orbitalElectronPopulation, double const* const* oldOrbitalElectronPopulation, const MolDS_base::Molecule& molecule) const; void DoDIIS(double** orbitalElectronPopulation, double const* const* oldOrbitalElectronPopulation, double*** diisStoredDensityMatrix, double*** diisStoredErrorVect, double** diisErrorProducts, double** tmpDiisErrorProducts, double* diisErrorCoefficients, double& diisError, bool& hasAppliedDIIS, int diisNumErrorVect, const MolDS_base::Molecule& molecule, int step) const; void CheckEnableAtomType(const MolDS_base::Molecule& molecule) const; void CheckNumberValenceElectrons(const MolDS_base::Molecule& molecule) const; void FreeDiatomicOverlapAOsAndRotatingMatrix(double*** diatomicOverlapAOs, double*** rotatingMatrix) const; void CalcElecSCFEnergy(double* elecSCFEnergy, const MolDS_base::Molecule& molecule, double const* energiesMO, double const* const* fockMatrix, double const* const* gammaAB, double coreRepulsionEnergy, double coreEpcCoulombEnergy, double vdWCorrectionEnergy) const; void FreeElecEnergyMatrices(double*** fMatrix, double*** hMatrix, double*** dammyOrbitalElectronPopulation, double** dammyAtomicElectronPopulation ) const; void FreeSCFTemporaryMatrices(double*** oldOrbitalElectronPopulation, double**** diisStoredDensityMatrix, double**** diisStoredErrorVect, double*** diisErrorProducts, double*** tmpDiisErrorProducts, double** diisErrorCoefficients) const; void MallocSCFTemporaryMatrices(double*** oldOrbitalElectronPopulation, double**** diisStoredDensityMatrix, double**** diisStoredErrorVect, double*** diisErrorProducts, double*** tmpDiisErrorProducts, double** diisErrorCoefficients); }; } #endif molds/src/cndo/ReducedOverlapAOsParameters.h0000644000175000017500000100150212255563413017477 0ustar mbamba//************************************************************************// // 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_REDUCED_OVERLAP_AOS_PARAMETERS #define INCLUDED_REDUCED_OVERLAP_AOS_PARAMETERS namespace MolDS_cndo{ // These parameters are calculated with {$MolDS_TOP}/tools/paramYZ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end] [2*MolDS_base::ShellType_end] [4*MolDS_base::ShellType_end-1] = { 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 3.000000, -3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -4.000000, 6.000000, -4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 5.000000, -10.000000, 10.000000, -5.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 0.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -1.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 2.000000, 0.000000, -2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -3.000000, 2.000000, 2.000000, -3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 4.000000, -5.000000, 0.000000, 5.000000, -4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -1.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 0.000000, -2.000000, 0.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 1.000000, 2.000000, -2.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -2.000000, -1.000000, 4.000000, -1.000000, -2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 3.000000, -1.000000, -5.000000, 5.000000, 1.000000, -3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 1.000000, 3.000000, 3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -2.000000, 0.000000, 2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 1.000000, -2.000000, -2.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, 0.000000, 3.000000, 0.000000, -3.000000, 0.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, -1.000000, -3.000000, 3.000000, 3.000000, -3.000000, -1.000000, 1.000000, 0.000000, 0.000000, 0.000000, -1.000000, 2.000000, 2.000000, -6.000000, 0.000000, 6.000000, -2.000000, -2.000000, 1.000000, 0.000000, 0.000000, 1.000000, 4.000000, 6.000000, 4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -3.000000, -2.000000, 2.000000, 3.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 2.000000, -1.000000, -4.000000, -1.000000, 2.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -1.000000, 3.000000, 3.000000, -3.000000, -3.000000, 1.000000, 1.000000, 0.000000, 0.000000, 0.000000, 1.000000, 0.000000, -4.000000, 0.000000, 6.000000, 0.000000, -4.000000, 0.000000, 1.000000, 0.000000, 0.000000, -1.000000, 1.000000, 4.000000, -4.000000, -6.000000, 6.000000, 4.000000, -4.000000, -1.000000, 1.000000, 0.000000, 1.000000, 5.000000, 10.000000, 10.000000, 5.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -1.000000, -4.000000, -5.000000, 0.000000, 5.000000, 4.000000, 1.000000, 0.000000, 0.000000, 0.000000, 0.000000, 1.000000, 3.000000, 1.000000, -5.000000, -5.000000, 1.000000, 3.000000, 1.000000, 0.000000, 0.000000, 0.000000, -1.000000, -2.000000, 2.000000, 6.000000, 0.000000, -6.000000, -2.000000, 2.000000, 1.000000, 0.000000, 0.000000, 1.000000, 1.000000, -4.000000, -4.000000, 6.000000, 6.000000, -4.000000, -4.000000, 1.000000, 1.000000, 0.000000, -1.000000, 0.000000, 5.000000, 0.000000, -10.000000, 0.000000, 10.000000, 0.000000, -5.000000, 0.000000, 1.000000, }; // These parameters are calculated with {$MolDS_TOP}/tools/paramYZ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1] [MolDS_base::ShellType_end+1] [MolDS_base::ShellType_end] [MolDS_base::ShellType_end] [MolDS_base::ShellType_end] [2*MolDS_base::ShellType_end+1] [2*MolDS_base::ShellType_end+1] = { 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -160.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -160.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 80.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 80.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -160.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 160.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 80.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -80.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -320.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -64.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -320.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 160.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 128.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, -128.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -160.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -224.000000, 0.000000, 0.000000, 0.000000, -288.000000, 0.000000, 512.000000, 0.000000, -96.000000, 0.000000, 96.000000, 0.000000, -512.000000, 0.000000, 288.000000, 0.000000, 0.000000, 0.000000, 224.000000, 0.000000, -288.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, 128.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -128.000000, 0.000000, 96.000000, 0.000000, 32.000000, 0.000000, 96.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -144.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 192.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 192.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, -144.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 96.000000, 0.000000, -16.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, 96.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 96.000000, 0.000000, -144.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -64.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -224.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -512.000000, 0.000000, 96.000000, 0.000000, 96.000000, 0.000000, -512.000000, 0.000000, 288.000000, 0.000000, 0.000000, 0.000000, -224.000000, 0.000000, 288.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, -128.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -128.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -144.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -192.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 192.000000, 0.000000, -48.000000, 0.000000, -48.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 160.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, -128.000000, 0.000000, 96.000000, 0.000000, 96.000000, 0.000000, -128.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 160.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 144.000000, 0.000000, -96.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, -32.000000, 0.000000, 64.000000, 0.000000, -32.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -96.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 96.000000, 0.000000, -288.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -192.000000, 0.000000, 192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 128.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -64.000000, 0.000000, 0.000000, 0.000000, -128.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 64.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 64.000000, 0.000000, 32.000000, 0.000000, 96.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, 96.000000, 0.000000, -32.000000, 0.000000, 32.000000, 0.000000, -96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, -32.000000, 0.000000, -64.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 288.000000, 0.000000, -96.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, 96.000000, 0.000000, -288.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 192.000000, 0.000000, -192.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, -64.000000, 0.000000, -32.000000, 0.000000, -96.000000, 0.000000, 32.000000, 0.000000, 64.000000, 0.000000, -96.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, -48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, 48.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, 48.000000, 0.000000, -48.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 96.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 96.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -96.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -96.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 144.000000, 0.000000, -144.000000, 0.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 32.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, 0.000000, 0.000000, -48.000000, 0.000000, 32.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, -32.000000, 0.000000, 48.000000, 0.000000, 0.000000, 0.000000, -16.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 16.000000, 0.000000, -32.000000, 0.000000, 16.000000, 0.000000, 0.000000, }; } #endif molds/src/license/0000755000175000017500000000000012255563413012473 5ustar mbambamolds/src/license/COPYING.txt0000644000175000017500000010451312255563413014350 0ustar mbamba GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The GNU General Public License is a free, copyleft license for software and other kinds of works. The licenses for most software and other practical works are designed to take away your freedom to share and change the works. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change all versions of a program--to make sure it remains free software for all its users. We, the Free Software Foundation, use the GNU General Public License for most of our software; it applies also to any other work released this way by its authors. You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. Our General Public Licenses are designed to make sure that you have the freedom to distribute copies of free software (and charge for them if you wish), that you receive source code or can get it if you want it, that you can change the software or use pieces of it in new free programs, and that you know you can do these things. To protect your rights, we need to prevent others from denying you these rights or asking you to surrender the rights. Therefore, you have certain responsibilities if you distribute copies of the software, or if you modify it: responsibilities to respect the freedom of others. For example, if you distribute copies of such a program, whether gratis or for a fee, you must pass on to the recipients the same freedoms that you received. You must make sure that they, too, receive or can get the source code. And you must show them these terms so they know their rights. Developers that use the GNU GPL protect your rights with two steps: (1) assert copyright on the software, and (2) offer you this License giving you legal permission to copy, distribute and/or modify it. For the developers' and authors' protection, the GPL clearly explains that there is no warranty for this free software. For both users' and authors' sake, the GPL requires that modified versions be marked as changed, so that their problems will not be attributed erroneously to authors of previous versions. Some devices are designed to deny users access to install or run modified versions of the software inside them, although the manufacturer can do so. This is fundamentally incompatible with the aim of protecting users' freedom to change the software. The systematic pattern of such abuse occurs in the area of products for individuals to use, which is precisely where it is most unacceptable. Therefore, we have designed this version of the GPL to prohibit the practice for those products. If such problems arise substantially in other domains, we stand ready to extend this provision to those domains in future versions of the GPL, as needed to protect the freedom of users. Finally, every program is threatened constantly by software patents. States should not allow patents to restrict development and use of software on general-purpose computers, but in those that do, we wish to avoid the special danger that patents applied to a free program could make it effectively proprietary. To prevent this, the GPL assures that patents cannot be used to render the program non-free. The precise terms and conditions for copying, distribution and modification follow. TERMS AND CONDITIONS 0. Definitions. "This License" refers to version 3 of the GNU General Public License. "Copyright" also means copyright-like laws that apply to other kinds of works, such as semiconductor masks. "The Program" refers to any copyrightable work licensed under this License. Each licensee is addressed as "you". "Licensees" and "recipients" may be individuals or organizations. To "modify" a work means to copy from or adapt all or part of the work in a fashion requiring copyright permission, other than the making of an exact copy. The resulting work is called a "modified version" of the earlier work or a work "based on" the earlier work. A "covered work" means either the unmodified Program or a work based on the Program. To "propagate" a work means to do anything with it that, without permission, would make you directly or secondarily liable for infringement under applicable copyright law, except executing it on a computer or modifying a private copy. Propagation includes copying, distribution (with or without modification), making available to the public, and in some countries other activities as well. To "convey" a work means any kind of propagation that enables other parties to make or receive copies. Mere interaction with a user through a computer network, with no transfer of a copy, is not conveying. An interactive user interface displays "Appropriate Legal Notices" to the extent that it includes a convenient and prominently visible feature that (1) displays an appropriate copyright notice, and (2) tells the user that there is no warranty for the work (except to the extent that warranties are provided), that licensees may convey the work under this License, and how to view a copy of this License. If the interface presents a list of user commands or options, such as a menu, a prominent item in the list meets this criterion. 1. Source Code. The "source code" for a work means the preferred form of the work for making modifications to it. "Object code" means any non-source form of a work. A "Standard Interface" means an interface that either is an official standard defined by a recognized standards body, or, in the case of interfaces specified for a particular programming language, one that is widely used among developers working in that language. The "System Libraries" of an executable work include anything, other than the work as a whole, that (a) is included in the normal form of packaging a Major Component, but which is not part of that Major Component, and (b) serves only to enable use of the work with that Major Component, or to implement a Standard Interface for which an implementation is available to the public in source code form. A "Major Component", in this context, means a major essential component (kernel, window system, and so on) of the specific operating system (if any) on which the executable work runs, or a compiler used to produce the work, or an object code interpreter used to run it. The "Corresponding Source" for a work in object code form means all the source code needed to generate, install, and (for an executable work) run the object code and to modify the work, including scripts to control those activities. However, it does not include the work's System Libraries, or general-purpose tools or generally available free programs which are used unmodified in performing those activities but which are not part of the work. For example, Corresponding Source includes interface definition files associated with source files for the work, and the source code for shared libraries and dynamically linked subprograms that the work is specifically designed to require, such as by intimate data communication or control flow between those subprograms and other parts of the work. The Corresponding Source need not include anything that users can regenerate automatically from other parts of the Corresponding Source. The Corresponding Source for a work in source code form is that same work. 2. Basic Permissions. All rights granted under this License are granted for the term of copyright on the Program, and are irrevocable provided the stated conditions are met. This License explicitly affirms your unlimited permission to run the unmodified Program. The output from running a covered work is covered by this License only if the output, given its content, constitutes a covered work. This License acknowledges your rights of fair use or other equivalent, as provided by copyright law. You may make, run and propagate covered works that you do not convey, without conditions so long as your license otherwise remains in force. You may convey covered works to others for the sole purpose of having them make modifications exclusively for you, or provide you with facilities for running those works, provided that you comply with the terms of this License in conveying all material for which you do not control copyright. Those thus making or running the covered works for you must do so exclusively on your behalf, under your direction and control, on terms that prohibit them from making any copies of your copyrighted material outside their relationship with you. Conveying under any other circumstances is permitted solely under the conditions stated below. Sublicensing is not allowed; section 10 makes it unnecessary. 3. Protecting Users' Legal Rights From Anti-Circumvention Law. No covered work shall be deemed part of an effective technological measure under any applicable law fulfilling obligations under article 11 of the WIPO copyright treaty adopted on 20 December 1996, or similar laws prohibiting or restricting circumvention of such measures. When you convey a covered work, you waive any legal power to forbid circumvention of technological measures to the extent such circumvention is effected by exercising rights under this License with respect to the covered work, and you disclaim any intention to limit operation or modification of the work as a means of enforcing, against the work's users, your or third parties' legal rights to forbid circumvention of technological measures. 4. Conveying Verbatim Copies. You may convey verbatim copies of the Program's source code as you receive it, in any medium, provided that you conspicuously and appropriately publish on each copy an appropriate copyright notice; keep intact all notices stating that this License and any non-permissive terms added in accord with section 7 apply to the code; keep intact all notices of the absence of any warranty; and give all recipients a copy of this License along with the Program. You may charge any price or no price for each copy that you convey, and you may offer support or warranty protection for a fee. 5. Conveying Modified Source Versions. You may convey a work based on the Program, or the modifications to produce it from the Program, in the form of source code under the terms of section 4, provided that you also meet all of these conditions: a) The work must carry prominent notices stating that you modified it, and giving a relevant date. b) The work must carry prominent notices stating that it is released under this License and any conditions added under section 7. This requirement modifies the requirement in section 4 to "keep intact all notices". c) You must license the entire work, as a whole, under this License to anyone who comes into possession of a copy. This License will therefore apply, along with any applicable section 7 additional terms, to the whole of the work, and all its parts, regardless of how they are packaged. This License gives no permission to license the work in any other way, but it does not invalidate such permission if you have separately received it. d) If the work has interactive user interfaces, each must display Appropriate Legal Notices; however, if the Program has interactive interfaces that do not display Appropriate Legal Notices, your work need not make them do so. A compilation of a covered work with other separate and independent works, which are not by their nature extensions of the covered work, and which are not combined with it such as to form a larger program, in or on a volume of a storage or distribution medium, is called an "aggregate" if the compilation and its resulting copyright are not used to limit the access or legal rights of the compilation's users beyond what the individual works permit. Inclusion of a covered work in an aggregate does not cause this License to apply to the other parts of the aggregate. 6. Conveying Non-Source Forms. You may convey a covered work in object code form under the terms of sections 4 and 5, provided that you also convey the machine-readable Corresponding Source under the terms of this License, in one of these ways: a) Convey the object code in, or embodied in, a physical product (including a physical distribution medium), accompanied by the Corresponding Source fixed on a durable physical medium customarily used for software interchange. b) Convey the object code in, or embodied in, a physical product (including a physical distribution medium), accompanied by a written offer, valid for at least three years and valid for as long as you offer spare parts or customer support for that product model, to give anyone who possesses the object code either (1) a copy of the Corresponding Source for all the software in the product that is covered by this License, on a durable physical medium customarily used for software interchange, for a price no more than your reasonable cost of physically performing this conveying of source, or (2) access to copy the Corresponding Source from a network server at no charge. c) Convey individual copies of the object code with a copy of the written offer to provide the Corresponding Source. This alternative is allowed only occasionally and noncommercially, and only if you received the object code with such an offer, in accord with subsection 6b. d) Convey the object code by offering access from a designated place (gratis or for a charge), and offer equivalent access to the Corresponding Source in the same way through the same place at no further charge. You need not require recipients to copy the Corresponding Source along with the object code. If the place to copy the object code is a network server, the Corresponding Source may be on a different server (operated by you or a third party) that supports equivalent copying facilities, provided you maintain clear directions next to the object code saying where to find the Corresponding Source. Regardless of what server hosts the Corresponding Source, you remain obligated to ensure that it is available for as long as needed to satisfy these requirements. e) Convey the object code using peer-to-peer transmission, provided you inform other peers where the object code and Corresponding Source of the work are being offered to the general public at no charge under subsection 6d. A separable portion of the object code, whose source code is excluded from the Corresponding Source as a System Library, need not be included in conveying the object code work. A "User Product" is either (1) a "consumer product", which means any tangible personal property which is normally used for personal, family, or household purposes, or (2) anything designed or sold for incorporation into a dwelling. In determining whether a product is a consumer product, doubtful cases shall be resolved in favor of coverage. For a particular product received by a particular user, "normally used" refers to a typical or common use of that class of product, regardless of the status of the particular user or of the way in which the particular user actually uses, or expects or is expected to use, the product. A product is a consumer product regardless of whether the product has substantial commercial, industrial or non-consumer uses, unless such uses represent the only significant mode of use of the product. "Installation Information" for a User Product means any methods, procedures, authorization keys, or other information required to install and execute modified versions of a covered work in that User Product from a modified version of its Corresponding Source. The information must suffice to ensure that the continued functioning of the modified object code is in no case prevented or interfered with solely because modification has been made. If you convey an object code work under this section in, or with, or specifically for use in, a User Product, and the conveying occurs as part of a transaction in which the right of possession and use of the User Product is transferred to the recipient in perpetuity or for a fixed term (regardless of how the transaction is characterized), the Corresponding Source conveyed under this section must be accompanied by the Installation Information. But this requirement does not apply if neither you nor any third party retains the ability to install modified object code on the User Product (for example, the work has been installed in ROM). The requirement to provide Installation Information does not include a requirement to continue to provide support service, warranty, or updates for a work that has been modified or installed by the recipient, or for the User Product in which it has been modified or installed. Access to a network may be denied when the modification itself materially and adversely affects the operation of the network or violates the rules and protocols for communication across the network. Corresponding Source conveyed, and Installation Information provided, in accord with this section must be in a format that is publicly documented (and with an implementation available to the public in source code form), and must require no special password or key for unpacking, reading or copying. 7. Additional Terms. "Additional permissions" are terms that supplement the terms of this License by making exceptions from one or more of its conditions. Additional permissions that are applicable to the entire Program shall be treated as though they were included in this License, to the extent that they are valid under applicable law. If additional permissions apply only to part of the Program, that part may be used separately under those permissions, but the entire Program remains governed by this License without regard to the additional permissions. When you convey a copy of a covered work, you may at your option remove any additional permissions from that copy, or from any part of it. (Additional permissions may be written to require their own removal in certain cases when you modify the work.) You may place additional permissions on material, added by you to a covered work, for which you have or can give appropriate copyright permission. Notwithstanding any other provision of this License, for material you add to a covered work, you may (if authorized by the copyright holders of that material) supplement the terms of this License with terms: a) Disclaiming warranty or limiting liability differently from the terms of sections 15 and 16 of this License; or b) Requiring preservation of specified reasonable legal notices or author attributions in that material or in the Appropriate Legal Notices displayed by works containing it; or c) Prohibiting misrepresentation of the origin of that material, or requiring that modified versions of such material be marked in reasonable ways as different from the original version; or d) Limiting the use for publicity purposes of names of licensors or authors of the material; or e) Declining to grant rights under trademark law for use of some trade names, trademarks, or service marks; or f) Requiring indemnification of licensors and authors of that material by anyone who conveys the material (or modified versions of it) with contractual assumptions of liability to the recipient, for any liability that these contractual assumptions directly impose on those licensors and authors. All other non-permissive additional terms are considered "further restrictions" within the meaning of section 10. If the Program as you received it, or any part of it, contains a notice stating that it is governed by this License along with a term that is a further restriction, you may remove that term. If a license document contains a further restriction but permits relicensing or conveying under this License, you may add to a covered work material governed by the terms of that license document, provided that the further restriction does not survive such relicensing or conveying. If you add terms to a covered work in accord with this section, you must place, in the relevant source files, a statement of the additional terms that apply to those files, or a notice indicating where to find the applicable terms. Additional terms, permissive or non-permissive, may be stated in the form of a separately written license, or stated as exceptions; the above requirements apply either way. 8. Termination. You may not propagate or modify a covered work except as expressly provided under this License. Any attempt otherwise to propagate or modify it is void, and will automatically terminate your rights under this License (including any patent licenses granted under the third paragraph of section 11). However, if you cease all violation of this License, then your license from a particular copyright holder is reinstated (a) provisionally, unless and until the copyright holder explicitly and finally terminates your license, and (b) permanently, if the copyright holder fails to notify you of the violation by some reasonable means prior to 60 days after the cessation. Moreover, your license from a particular copyright holder is reinstated permanently if the copyright holder notifies you of the violation by some reasonable means, this is the first time you have received notice of violation of this License (for any work) from that copyright holder, and you cure the violation prior to 30 days after your receipt of the notice. Termination of your rights under this section does not terminate the licenses of parties who have received copies or rights from you under this License. If your rights have been terminated and not permanently reinstated, you do not qualify to receive new licenses for the same material under section 10. 9. Acceptance Not Required for Having Copies. You are not required to accept this License in order to receive or run a copy of the Program. Ancillary propagation of a covered work occurring solely as a consequence of using peer-to-peer transmission to receive a copy likewise does not require acceptance. However, nothing other than this License grants you permission to propagate or modify any covered work. These actions infringe copyright if you do not accept this License. Therefore, by modifying or propagating a covered work, you indicate your acceptance of this License to do so. 10. Automatic Licensing of Downstream Recipients. Each time you convey a covered work, the recipient automatically receives a license from the original licensors, to run, modify and propagate that work, subject to this License. You are not responsible for enforcing compliance by third parties with this License. An "entity transaction" is a transaction transferring control of an organization, or substantially all assets of one, or subdividing an organization, or merging organizations. If propagation of a covered work results from an entity transaction, each party to that transaction who receives a copy of the work also receives whatever licenses to the work the party's predecessor in interest had or could give under the previous paragraph, plus a right to possession of the Corresponding Source of the work from the predecessor in interest, if the predecessor has it or can get it with reasonable efforts. You may not impose any further restrictions on the exercise of the rights granted or affirmed under this License. For example, you may not impose a license fee, royalty, or other charge for exercise of rights granted under this License, and you may not initiate litigation (including a cross-claim or counterclaim in a lawsuit) alleging that any patent claim is infringed by making, using, selling, offering for sale, or importing the Program or any portion of it. 11. Patents. A "contributor" is a copyright holder who authorizes use under this License of the Program or a work on which the Program is based. The work thus licensed is called the contributor's "contributor version". A contributor's "essential patent claims" are all patent claims owned or controlled by the contributor, whether already acquired or hereafter acquired, that would be infringed by some manner, permitted by this License, of making, using, or selling its contributor version, but do not include claims that would be infringed only as a consequence of further modification of the contributor version. For purposes of this definition, "control" includes the right to grant patent sublicenses in a manner consistent with the requirements of this License. Each contributor grants you a non-exclusive, worldwide, royalty-free patent license under the contributor's essential patent claims, to make, use, sell, offer for sale, import and otherwise run, modify and propagate the contents of its contributor version. In the following three paragraphs, a "patent license" is any express agreement or commitment, however denominated, not to enforce a patent (such as an express permission to practice a patent or covenant not to sue for patent infringement). To "grant" such a patent license to a party means to make such an agreement or commitment not to enforce a patent against the party. If you convey a covered work, knowingly relying on a patent license, and the Corresponding Source of the work is not available for anyone to copy, free of charge and under the terms of this License, through a publicly available network server or other readily accessible means, then you must either (1) cause the Corresponding Source to be so available, or (2) arrange to deprive yourself of the benefit of the patent license for this particular work, or (3) arrange, in a manner consistent with the requirements of this License, to extend the patent license to downstream recipients. "Knowingly relying" means you have actual knowledge that, but for the patent license, your conveying the covered work in a country, or your recipient's use of the covered work in a country, would infringe one or more identifiable patents in that country that you have reason to believe are valid. If, pursuant to or in connection with a single transaction or arrangement, you convey, or propagate by procuring conveyance of, a covered work, and grant a patent license to some of the parties receiving the covered work authorizing them to use, propagate, modify or convey a specific copy of the covered work, then the patent license you grant is automatically extended to all recipients of the covered work and works based on it. A patent license is "discriminatory" if it does not include within the scope of its coverage, prohibits the exercise of, or is conditioned on the non-exercise of one or more of the rights that are specifically granted under this License. You may not convey a covered work if you are a party to an arrangement with a third party that is in the business of distributing software, under which you make payment to the third party based on the extent of your activity of conveying the work, and under which the third party grants, to any of the parties who would receive the covered work from you, a discriminatory patent license (a) in connection with copies of the covered work conveyed by you (or copies made from those copies), or (b) primarily for and in connection with specific products or compilations that contain the covered work, unless you entered into that arrangement, or that patent license was granted, prior to 28 March 2007. Nothing in this License shall be construed as excluding or limiting any implied license or other defenses to infringement that may otherwise be available to you under applicable patent law. 12. No Surrender of Others' Freedom. If conditions are imposed on you (whether by court order, agreement or otherwise) that contradict the conditions of this License, they do not excuse you from the conditions of this License. If you cannot convey a covered work so as to satisfy simultaneously your obligations under this License and any other pertinent obligations, then as a consequence you may not convey it at all. For example, if you agree to terms that obligate you to collect a royalty for further conveying from those to whom you convey the Program, the only way you could satisfy both those terms and this License would be to refrain entirely from conveying the Program. 13. Use with the GNU Affero General Public License. Notwithstanding any other provision of this License, you have permission to link or combine any covered work with a work licensed under version 3 of the GNU Affero General Public License into a single combined work, and to convey the resulting work. The terms of this License will continue to apply to the part which is the covered work, but the special requirements of the GNU Affero General Public License, section 13, concerning interaction through a network will apply to the combination as such. 14. Revised Versions of this License. The Free Software Foundation may publish revised and/or new versions of the GNU General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Program specifies that a certain numbered version of the GNU General Public License "or any later version" applies to it, you have the option of following the terms and conditions either of that numbered version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of the GNU General Public License, you may choose any version ever published by the Free Software Foundation. If the Program specifies that a proxy can decide which future versions of the GNU General Public License can be used, that proxy's public statement of acceptance of a version permanently authorizes you to choose that version for the Program. Later license versions may give you additional or different permissions. However, no additional obligations are imposed on any author or copyright holder as a result of your choosing to follow a later version. 15. Disclaimer of Warranty. THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 16. Limitation of Liability. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. 17. Interpretation of Sections 15 and 16. If the disclaimer of warranty and limitation of liability provided above cannot be given local legal effect according to their terms, reviewing courts shall apply local law that most closely approximates an absolute waiver of all civil liability in connection with the Program, unless a warranty or assumption of liability accompanies a copy of the Program in return for a fee. END OF TERMS AND CONDITIONS How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively state the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) 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 3 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, 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/src/wrappers/0000755000175000017500000000000012255563414012715 5ustar mbambamolds/src/wrappers/Blas.h0000644000175000017500000001774712255563414013767 0ustar mbamba//************************************************************************// // 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/src/wrappers/Blas.cpp0000644000175000017500000005161012255563414014305 0ustar mbamba//************************************************************************// // 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. // //************************************************************************// #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/src/wrappers/Lapack.h0000644000175000017500000000523412255563414014265 0ustar mbamba//************************************************************************// // 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/src/Makefile_GNU0000644000175000017500000001452112255563414013226 0ustar mbamba#//************************************************************************// #// 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 . // #//************************************************************************// CC = mpicxx CFLAGS = -O2 override CFLAGS += -fopenmp 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 OPENBLAS_TOP_DIR = /usr/local/openblas/ OPENBLAS_INC_DIR = $(OPENBLAS_TOP_DIR)/include/ OPENBLAS_LIB_DIR = $(OPENBLAS_TOP_DIR)/lib/ OPENBLAS_LIBS = -lopenblas LIBSBASE = -lpthread -lgomp LIBS = $(LIBSBASE) $(BOOST_LIBS) $(OPENBLAS_LIBS) EXENAME = molds DEPFILE = obj/objfile.dep LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR) 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/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/RealSphericalHarmonicsIndex.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/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/RealSphericalHarmonicsIndex.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/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/RealSphericalHarmonicsIndex.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): $(ALL_OBJ_FILES) $(CC) -o $@ $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS) -include $(DEPFILE) .PHONY: depend depend: rm $(DEPFILE) +make $(DEPFILE) $(DEPFILE): Makefile_GNU $(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) -I$(OPENBLAS_INC_DIR) | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($$*\)\.o[ :]*/\1.o : /g' > $(DEPFILE) $(ALL_OBJ_FILES): $(CC) -I$(BOOST_INC_DIR) -I$(OPENBLAS_INC_DIR) -o $@ $< $(CFLAGS) -c .PHONY: clean clean: rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE) all: clean $(EXENAME) molds/src/base/0000755000175000017500000000000012255563414011764 5ustar mbambamolds/src/base/MathUtilities.h0000644000175000017500000000340512255563414014724 0ustar mbamba//************************************************************************// // 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_MATHUTILITIES #define INCLUDED_MATHUTILITIES namespace MolDS_base{ // n! int Factorial(int n); // nCk int Conbination(int n, int k); // rotating matrix void CalcRotatingMatrix(double matrix[][3], double theta, CartesianType cartesianType); // calculate determinant of the matrix. Note taht the matrix will be destroid double GetDeterminant(double** matrix, int dim); } #endif molds/src/base/MolDSException.h0000644000175000017500000000555512255563414015004 0ustar mbamba//************************************************************************// // 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_MOLDSEXCEPTION #define INCLUDED_MOLDSEXCEPTION #include #include #include #include namespace MolDS_base{ class MolDSException : public std::domain_error { public: explicit MolDSException(std::string cause); #ifdef BOOST_FORMAT_HPP MolDSException(const boost::format& cause); #endif ~MolDSException() throw(){}; template T GetKeyValue(int key); template void SetKeyValue(int key, T value); bool HasKey(int key); const MolDSException* NextException() const{return this->nextException.get();} virtual const char* what() const throw(); const char* What() const throw(){return domain_error::what();} void Serialize(std::ostream& os); static MolDSException Deserialize(std::istream& is); private: void GetBacktrace(int bufsize); size_t backtraceSize; boost::shared_array backtracePtr; typedef std::map intKeyValueMap_t; intKeyValueMap_t intKeyValueMap; //typedef std::map otherKeyValueMap_t; //otherKeyValueMap_t otherKeyValueMap; boost::shared_ptr nextException; MolDSException* LastException(){ if(this->nextException.get()==NULL){ return this; } else{ return this->nextException->LastException(); } } friend class boost::serialization::access; template void serialize(Archive& ar, const unsigned int ver); }; } #endif molds/src/base/PrintController.h0000644000175000017500000000370212255563414015277 0ustar mbamba//************************************************************************// // 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_PRINTCONTROLLER #define INCLUDED_PRINTCONTROLLER namespace MolDS_base{ class PrintController{ public: PrintController(); virtual ~PrintController(); bool CanOutputLogs() const {return this->canOutputLogs;} void SetCanOutputLogs(bool canOutputLogs){this->canOutputLogs = canOutputLogs;} protected: void OutputLog(const boost::format& log) const{this->OutputLog(log.str());} void OutputLog(std::string log) const; private: bool canOutputLogs; }; } #endif molds/src/base/InputParser.cpp0000644000175000017500000025330212255563414014751 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #include #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"Utilities.h" #include"EularAngle.h" #include"Parameters.h" #include"RealSphericalHarmonicsIndex.h" #include"atoms/Atom.h" #include"atoms/Hatom.h" #include"atoms/Liatom.h" #include"atoms/Catom.h" #include"atoms/Natom.h" #include"atoms/Oatom.h" #include"atoms/Satom.h" #include"factories/AtomFactory.h" #include"Molecule.h" #include"InputParser.h" using namespace std; using namespace MolDS_base_atoms; using namespace MolDS_base_factories; namespace MolDS_base{ InputParser* InputParser::inputParser = NULL; InputParser::InputParser(){ this->SetMessages(); } InputParser::~InputParser(){ } InputParser* InputParser::GetInstance(){ if(inputParser == NULL){ inputParser = new InputParser(); } return inputParser; } void InputParser::DeleteInstance(){ if(inputParser != NULL){ delete inputParser; } inputParser = NULL; } void InputParser::SetMessages(){ this->errorMessageInputFileEmpty = "Error in base::InputParser::GetInputTerms: Input file is empty.\n"; this->errorMessageNotFoundInputFile = "Error in base::InputParser::StoreInputTermsFromFile: Not found.\n"; this->errorMessageNonValidTheoriesEpc = "Error in base::InputParser::ValidateEpcConditions: Theory you set is not supported for EPC. The supported theories are MNDO-sefies(MNDO, AM1, AM1D, PM3, PM3D, PDDG/PM3) only.\n"; this->errorMessageNonValidTheoriesMD = "Error in base::InputParser::ValidateMdConditions: Theory you set is not supported for MD.\n"; this->errorMessageNonValidExcitedStatesMD = "Error in base::InputParser::ValidateMdConditions: Excited state on which MD runs or CIS condition are wrong.\n"; this->errorMessageNonValidExcitedStatesMC = "Error in base::InputParser::ValidateMcConditions: Excited state on which MC runs or CIS condition are wrong.\n"; this->errorMessageNonValidTheoriesRPMD = "Error in base::InputParser::ValidateRpmdConditions: heory you set is not supported for RMPD.\n"; this->errorMessageNonValidExcitedStatesRPMD = "Error in base::InputParser::ValidateRpmdConditions: Excited state on which RPMD runs or CIS condition are wrong.\n"; this->errorMessageNonValidTheoriesNASCO = "Error in base::InputParser::ValidateNascoConditions: Theory you set is not supported for NASCO.\n"; this->errorMessageNonValidNumberExcitedStatesNASCO = "Error in base::InputParser::ValidateNascoConditions: The Number of electronic states of NASCO should be not over the number of CIS excited states plus 1.\n"; this->errorMessageNonValidInitialElectronicStateNASCO = "Error in base::InputParser::ValidateNascoConditions: The initial electronic states for NASCO should be set to one of the electronic eigenstates used in NASCO.\n"; this->errorMessageNonValidTheoriesOptimization = "Error in base::InputParser::ValidateOptimizationConditions: heory you set is not supported for optimization.\n"; this->errorMessageNonValidExcitedStatesOptimization = "Error in base::InputParser::ValidateOptimizationConditions: Excited state on which optimization is carried out or CIS condition are wrong.\n"; this->errorMessageNonValidElectronicStateFrequencies = "Error in base::InputParser::ValidateFrequenciesConditions: Excited states are not supported for the frequencies (normal modes) analysis.\n"; this->errorMessageNonValidTheoryFrequencies = "Error in base::InputParser::ValidateFrequenciesConditions: CNDO2, INDO, and ZINDO/S are supported for the frequencies (normal modes) analysis.\n"; this->errorMessageElecState = "Electronic eigenstate: "; this->errorMessageInputFile = "Inputfile: "; this->errorMessageTheory = "Theory: "; this->errorMessageNumberExcitedStateCIS = "Number of CIS excited states: "; this->errorMessageNumberElectronicStatesNASCO = "Number of electronic states for NASCO: "; this->errorMessageInitialElectronicStateNASCO = "Initial electronic state for NASCO: "; this->messageStartParseInput = "********** START: Parse input **********\n"; this->messageDoneParseInput = "********** DONE: Parse input ***********\n\n\n"; this->messageTotalNumberAOs = "\tTotal number of valence AOs: "; this->messageTotalNumberAtoms = "\tTotal number of atoms: "; this->messageTotalNumberValenceElectrons = "\tTotal number of valence electrons: "; this->messageInputTerms = "Input terms:\n"; // SCF this->messageScfConditions = "\tSCF conditions:\n"; this->messageScfMaxIterations = "\t\tMax iterations: "; this->messageScfRmsDensity = "\t\tRMS density: "; this->messageScfDampingThresh = "\t\tDamping threshold: "; this->messageScfDampingWeight = "\t\tDamping weight: "; this->messageScfDiisNumErrorVect = "\t\tDIIS number of error vectors: "; this->messageScfDiisStartError = "\t\tDIIS starting error: "; this->messageScfDiisEndError = "\t\tDIIS ending error: "; this->messageScfVdW = "\t\tvan der Waals (vdW) correction: "; this->messageScfVdWScalingFactor = "\t\tvdW corr. scaling factor (s6): "; this->messageScfVdWDampingFactor = "\t\tvdW corr. damping factor (d): "; // CIS this->messageCisConditions = "\tCIS conditions:\n"; this->messageCisNumberActiveOcc = "\t\tNumber of active Occ.: "; this->messageCisNumberActiveVir = "\t\tNumber of active Vir.: "; this->messageCisNumberExcitedStates = "\t\tNumber of excited states: "; this->messageCisDavidson = "\t\tCIS-Davidson: "; this->messageCisNormTolerance = "\t\tNorm tolerance for the residual of the Davidson: "; this->messageCisMaxIterations = "\t\tMax iterations for the Davidson: "; this->messageCisMaxDimensions = "\t\tMax dimensions for the Davidson: "; this->messageCisExcitonEnergies = "\t\tExciton energies: "; this->messageCisAllTransitionDipoleMoments = "\t\tAll transition dipole moments: "; this->messageCisNumPrintCoefficients = "\t\tNumber of printed coefficients of CIS-eigenvector: "; this->messageCisMulliken = "\t\tMulliken population of excited states: "; // memory this->messageMemoryConditions = "\tMemory conditions:\n"; this->messageMemoryLimitHeap = "\t\tHeap limit: "; // MD this->messageMdConditions = "\tMD conditions:\n"; this->messageMdTotalSteps = "\t\tTotal steps: "; this->messageMdElecState = "\t\tElectronic eigenstate: "; this->messageMdTimeWidth = "\t\tTime width(dt): "; // MC this->messageMcConditions = "\tMC conditions:\n"; this->messageMcTotalSteps = "\t\tTotal steps: "; this->messageMcElecState = "\t\tElectronic eigenstate: "; this->messageMcStepWidth = "\t\tStep width: "; this->messageMcTemperature = "\t\tTemperature: "; this->messageMcSeed = "\t\tSeed: "; // RPMD this->messageRpmdConditions = "\tRPMD conditions:\n"; this->messageRpmdTotalSteps = "\t\tTotal steps: "; this->messageRpmdElecState = "\t\tElectronic eigenstate: "; this->messageRpmdNumElecStates = "\t\tNumber of the electronic eigenstates: "; this->messageRpmdTimeWidth = "\t\tTime width: "; this->messageRpmdTemperature = "\t\tTemperature: "; this->messageRpmdNumBeads = "\t\tNumber of the beads in the Ring Polymer: "; this->messageRpmdSeed = "\t\tSeed: "; // NASCO this->messageNascoConditions = "\tNasco conditions:\n"; this->messageNascoTotalSteps = "\t\tTotal steps: "; this->messageNascoNumElecStates = "\t\tNumber of the electronic eigenstates: "; this->messageNascoInitialElecState = "\t\tInitial electronic eigenstate: "; this->messageNascoTimeWidth = "\t\tTime width: "; this->messageNascoSeed = "\t\tSeed: "; // Optimization this->messageOptimizationConditions = "\tOptimization conditions:\n"; this->messageOptimizationMethod = "\t\tMethod: "; this->messageOptimizationTotalSteps = "\t\tTotal steps: "; this->messageOptimizationElecState = "\t\tElectronic eigenstate: "; this->messageOptimizationMaxGradient = "\t\tMax gradient: "; this->messageOptimizationRmsGradient = "\t\tRms gradient: "; this->messageOptimizationTimeWidth = "\t\tFictious time width: "; this->messageOptimizationInitialTrustRadius = "\t\tInitial trust radius: "; this->messageOptimizationMaxNormStep = "\t\tMax size of the optimization step: "; // Frequencies (Normal modes) this->messageFrequenciesConditions = "\tFrequencies (Normal modes) analysis conditions:\n"; this->messageFrequenciesElecState = "\t\tElectronic eigenstate: "; // MOPlot this->messageMOPlotConditions = "\tMO plot conditions:\n"; this->messageMOPlotIndex = "\t\tMO index: "; this->messageMOPlotGridNumber = "\t\tNumber of grid(x, y, z): "; this->messageMOPlotFrameLength = "\t\tFrame length[angst.](x, y, z): "; this->messageMOPlotFilePrefix = "\t\tFile name prefix: "; // HolePlot this->messageHolePlotConditions = "\tHole plot conditions:\n"; this->messageHolePlotElecIndex = "\t\tElectronic index: "; this->messageHolePlotGridNumber = "\t\tNumber of grid(x, y, z): "; this->messageHolePlotFrameLength = "\t\tFrame length[angst.](x, y, z): "; this->messageHolePlotFilePrefix = "\t\tFile name prefix: "; // ParticlePlot this->messageParticlePlotConditions = "\tParticle plot conditions:\n"; this->messageParticlePlotElecIndex = "\t\tElectronic state: "; this->messageParticlePlotGridNumber = "\t\tNumber of grid(x, y, z): "; this->messageParticlePlotFrameLength = "\t\tFrame length[angst.](x, y, z): "; this->messageParticlePlotFilePrefix = "\t\tFile name prefix: "; // unit this->messageFs = "[fs]"; this->messageK = "[K]"; this->messageAngst = "[Angst.]"; this->messageMB = "[MB]"; // others this->stringYES = "yes"; this->stringNO = "no"; this->stringSpace = " "; this->stringTab = "\t"; // theory this->stringCommentOut = "//"; this->stringTheoryCNDO2 = "cndo/2"; this->stringTheoryINDO = "indo"; this->stringTheoryZINDOS = "zindo/s"; this->stringTheoryMNDO = "mndo"; this->stringTheoryAM1 = "am1"; this->stringTheoryAM1D = "am1-d"; this->stringTheoryPM3 = "pm3"; this->stringTheoryPM3D = "pm3-d"; this->stringTheoryPM3PDDG = "pm3/pddg"; this->stringTheory = "theory"; this->stringTheoryEnd = "theory_end"; // geometry this->stringGeometry = "geometry"; this->stringGeometryEnd = "geometry_end"; // Environmental Point Charge this->stringEpc = "epc"; this->stringEpcEnd = "epc_end"; this->stringEpcCharge = "charge"; // SCF this->stringScf = "scf"; this->stringScfEnd = "scf_end"; this->stringScfMaxIter = "max_iter"; this->stringScfRmsDensity = "rms_density"; this->stringScfDampingThresh = "damping_thresh"; this->stringScfDampingWeight = "damping_weight"; this->stringScfDiisNumErrorVect = "diis_num_error_vect"; this->stringScfDiisStartError = "diis_start_error"; this->stringScfDiisEndError = "diis_end_error"; this->stringScfVdW = "vdw"; this->stringScfVdWScalingFactor = "vdw_s6"; this->stringScfVdWDampingFactor = "vdw_d"; // MO plot this->stringMO = "mo"; this->stringMOPlot = "moplot"; this->stringMOPlotEnd = "moplot_end"; this->stringMOPlotGridNumber = "grid_number"; this->stringMOPlotFrameLength = "frame_length"; this->stringMOPlotFilePrefix = "file_prefix"; // Hole plot this->stringHolePlot = "holeplot"; this->stringHolePlotEnd = "holeplot_end"; this->stringHolePlotElecIndex = "electronic_state"; this->stringHolePlotGridNumber = "grid_number"; this->stringHolePlotFrameLength = "frame_length"; this->stringHolePlotFilePrefix = "file_prefix"; // MO plot this->stringParticlePlot = "particleplot"; this->stringParticlePlotEnd = "particleplot_end"; this->stringParticlePlotElecIndex = "electronic_state"; this->stringParticlePlotGridNumber = "grid_number"; this->stringParticlePlotFrameLength = "frame_length"; this->stringParticlePlotFilePrefix = "file_prefix"; // Principal axes this->stringInertiaTensor = "inertia"; this->stringInertiaTensorEnd = "inertia_end"; this->stringInertiaTensorOrigin = "origin"; // Rotate this->stringRotate = "rotate"; this->stringRotateEnd = "rotate_end"; this->stringRotatingOrigin = "origin"; this->stringRotatingAxis = "axis"; this->stringRotatingAngle = "angle"; this->stringRotatingAngles = "angles"; this->stringRotatingType = "type"; this->stringRotatingTypeAxis = "axis"; this->stringRotatingTypeEularAngle = "eular_angle"; // Translate this->stringTranslate = "translate"; this->stringTranslateEnd = "translate_end"; this->stringTranslatingDifference = "difference"; // CIS this->stringCIS = "cis"; this->stringCISEnd = "cis_end"; this->stringCISActiveOcc = "active_occ"; this->stringCISActiveVir = "active_vir"; this->stringCISNStates = "nstates"; this->stringCISDavidson = "davidson"; this->stringCISMaxIter = "max_iter"; this->stringCISMaxDimensions = "max_dim"; this->stringCISNormTolerance = "norm_tol"; this->stringCISExcitonEnergies = "exciton_energies"; this->stringCISAllTransitionDipoleMoments = "all_transition_dipole_moments"; this->stringCISNumPrintCoefficients = "num_print_coefficients"; this->stringCISMulliken = "mulliken"; this->stringCISUnpairedPop = "unpaired_electron_population"; // Memory this->stringMemory = "memory"; this->stringMemoryEnd = "memory_end"; this->stringMemoryLimitHeap = "limit_heap"; // MD this->stringMD = "md"; this->stringMDEnd = "md_end"; this->stringMDTotalSteps = "total_steps"; this->stringMDElecState = "electronic_state"; this->stringMDTimeWidth = "dt"; // MC this->stringMC = "mc"; this->stringMCEnd = "mc_end"; this->stringMCTotalSteps = "total_steps"; this->stringMCElecState = "electronic_state"; this->stringMCStepWidth = "step_width"; this->stringMCTemperature = "temperature"; this->stringMCSeed = "seed"; // RPMD this->stringRPMD = "rpmd"; this->stringRPMDEnd = "rpmd_end"; this->stringRPMDTotalSteps = "total_steps"; this->stringRPMDElecState = "electronic_state"; this->stringRPMDNumElecStates = "num_electronic_states"; this->stringRPMDTimeWidth = "dt"; this->stringRPMDTemperature = "temperature"; this->stringRPMDNumBeads = "num_beads"; this->stringRPMDSeed = "seed"; // NASCO this->stringNASCO = "nasco"; this->stringNASCOEnd = "nasco_end"; this->stringNASCOTotalSteps = "total_steps"; this->stringNASCONumElecStates = "num_electronic_states"; this->stringNASCOInitialElecState = "initial_electronic_state"; this->stringNASCOTimeWidth = "dt"; this->stringNASCOSeed = "seed"; // Opt this->stringOptimization = "optimization"; this->stringOptimizationEnd = "optimization_end"; this->stringOptimizationMethod = "method"; this->stringOptimizationBFGS = "bfgs"; this->stringOptimizationGEDIIS = "gediis"; this->stringOptimizationConjugateGradient = "conjugate_gradient"; this->stringOptimizationSteepestDescent = "steepest_descent"; this->stringOptimizationTotalSteps = "total_steps"; this->stringOptimizationElecState = "electronic_state"; this->stringOptimizationMaxGradient = "max_gradient"; this->stringOptimizationRmsGradient = "rms_gradient"; this->stringOptimizationTimeWidth = "dt"; this->stringOptimizationInitialTrustRadius = "initial_trust_radius"; this->stringOptimizationMaxNormStep = "max_norm_step"; // Frequencies (Normal modes) this->stringFrequencies = "frequencies"; this->stringFrequenciesEnd = "frequencies_end"; this->stringFrequenciesElecState = "electronic_state"; } vector InputParser::GetInputTerms(int argc, char *argv[]) const{ vector inputTerms; if(argc==1){ this->StoreInputTermsFromRedirect(inputTerms); } else{ char* fileName = argv[1]; this->StoreInputTermsFromFile(inputTerms,fileName); } if (inputTerms.size() == 0) { char* fileName = argv[1]; stringstream ss; ss << this->errorMessageInputFileEmpty; if (argc > 1) { ss << this->errorMessageInputFile << fileName << endl; } throw MolDSException(ss.str()); } return inputTerms; } void InputParser::StoreInputTermsFromRedirect(vector& inputTerms) const{ string str; while(getline(cin, str)){ this->AddInputTermsFromString(inputTerms, str); } } void InputParser::StoreInputTermsFromFile(vector& inputTerms, char* fileName) const{ string str; fstream ifs(fileName); if (ifs.fail()) { stringstream ss; ss << this->errorMessageNotFoundInputFile; ss << this->errorMessageInputFile << fileName << endl; throw MolDSException(ss.str()); } while(getline(ifs, str)){ this->AddInputTermsFromString(inputTerms, str); } } void InputParser::AddInputTermsFromString(vector& inputTerms, string str) const{ //skip comment if(this->IsCommentOut(str)){return;} string inputTerm; bool isPreCharSpace = true; // get input terms for(int i=0; i0){ inputTerms.push_back(inputTerm); } } int InputParser::ParseMolecularGeometry(Molecule* molecule, vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringGeometryEnd) != 0){ double x = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double y = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double z = atof((*inputTerms)[parseIndex+3].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); AtomType atomType = H; if((*inputTerms)[parseIndex] == "h"){ atomType = H; } else if((*inputTerms)[parseIndex] == "li"){ atomType = Li; } else if((*inputTerms)[parseIndex] == "c"){ atomType = C; } else if((*inputTerms)[parseIndex] == "n"){ atomType = N; } else if((*inputTerms)[parseIndex] == "o"){ atomType = O; } else if((*inputTerms)[parseIndex] == "s"){ atomType = S; } int index = molecule->GetNumberAtoms(); Atom* atom = AtomFactory::Create(atomType, index, x, y, z); molecule->AddAtom(atom); parseIndex += 4; } return parseIndex; } int InputParser::ParseEpcsConfiguration(Molecule* molecule, vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringEpcEnd) != 0){ double x = atof((*inputTerms)[parseIndex+0].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double y = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double z = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); parseIndex += 3; double charge = 0.0; if((*inputTerms)[parseIndex].compare(this->stringEpcCharge) == 0){ charge = atof((*inputTerms)[parseIndex+1].c_str()); parseIndex += 2; } AtomType atomType = EPC; int index = molecule->GetNumberEpcs(); Atom* atom = AtomFactory::Create(atomType, index, x, y, z, charge); molecule->AddEpc(atom); } return parseIndex; } int InputParser::ParseConditionsSCF(vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringScfEnd) != 0){ // max iterations if((*inputTerms)[parseIndex].compare(this->stringScfMaxIter) == 0){ Parameters::GetInstance()->SetMaxIterationsSCF(atoi((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // RMS density if((*inputTerms)[parseIndex].compare(this->stringScfRmsDensity) == 0){ Parameters::GetInstance()->SetThresholdSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // Damping Threshold if((*inputTerms)[parseIndex].compare(this->stringScfDampingThresh) == 0){ Parameters::GetInstance()->SetDampingThreshSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // Damping Weight if((*inputTerms)[parseIndex].compare(this->stringScfDampingWeight) == 0){ Parameters::GetInstance()->SetDampingWeightSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // DIIS number of stored error vectors if((*inputTerms)[parseIndex].compare(this->stringScfDiisNumErrorVect) == 0){ Parameters::GetInstance()->SetDiisNumErrorVectSCF(atoi((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // DIIS starting error if((*inputTerms)[parseIndex].compare(this->stringScfDiisStartError) == 0){ Parameters::GetInstance()->SetDiisStartErrorSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // DIIS ending error if((*inputTerms)[parseIndex].compare(this->stringScfDiisEndError) == 0){ Parameters::GetInstance()->SetDiisEndErrorSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // van der Waals correction if((*inputTerms)[parseIndex].compare(this->stringScfVdW) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringYES) == 0){ Parameters::GetInstance()->SetRequiresVdWSCF(true); } else{ Parameters::GetInstance()->SetRequiresVdWSCF(false); } parseIndex++; } // van der Waals (scaling factor) if((*inputTerms)[parseIndex].compare(this->stringScfVdWScalingFactor) == 0){ Parameters::GetInstance()->SetVdWScalingFactorSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } // van der Waals (damping factor) if((*inputTerms)[parseIndex].compare(this->stringScfVdWDampingFactor) == 0){ Parameters::GetInstance()->SetVdWDampingFactorSCF(atof((*inputTerms)[parseIndex+1].c_str())); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsPrincipalAxes(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(PrincipalAxes); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringInertiaTensorEnd) != 0){ // origin if((*inputTerms)[parseIndex].compare(this->stringInertiaTensorOrigin) == 0){ double x = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double y = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double z = atof((*inputTerms)[parseIndex+3].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetInertiaTensorOrigin(x, y, z); parseIndex+=3; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsTranslation(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(Translate); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringTranslateEnd) != 0){ // origin if((*inputTerms)[parseIndex].compare(this->stringTranslatingDifference) == 0){ double x = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double y = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double z = atof((*inputTerms)[parseIndex+3].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetTranslatingDifference(x, y, z); parseIndex+=3; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsRotation(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(Rotate); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringRotateEnd) != 0){ // origin if((*inputTerms)[parseIndex].compare(this->stringRotatingOrigin) == 0){ double x = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double y = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double z = atof((*inputTerms)[parseIndex+3].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetRotatingOrigin(x, y, z); parseIndex+=3; } // axis else if((*inputTerms)[parseIndex].compare(this->stringRotatingAxis) == 0){ double x = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double y = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); double z = atof((*inputTerms)[parseIndex+3].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetRotatingAxis(x, y, z); parseIndex+=3; } // angle else if((*inputTerms)[parseIndex].compare(this->stringRotatingAngle) == 0){ double angle = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetDegree2Radian(); Parameters::GetInstance()->SetRotatingAngle(angle); parseIndex++; } // angles (EularAngle) else if((*inputTerms)[parseIndex].compare(this->stringRotatingAngles) == 0){ double alpha = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetDegree2Radian(); double beta = atof((*inputTerms)[parseIndex+2].c_str()) * Parameters::GetInstance()->GetDegree2Radian(); double gamma = atof((*inputTerms)[parseIndex+3].c_str()) * Parameters::GetInstance()->GetDegree2Radian(); Parameters::GetInstance()->SetRotatingEularAngles(alpha, beta, gamma); parseIndex += 3; } // type else if((*inputTerms)[parseIndex].compare(this->stringRotatingType) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringRotatingTypeAxis) == 0){ Parameters::GetInstance()->SetRotatingType(Axis); } else if((*inputTerms)[parseIndex+1].compare(this->stringRotatingTypeEularAngle) == 0){ Parameters::GetInstance()->SetRotatingType(Eular); } parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsMOPlot(vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringMOPlotEnd) != 0){ // Frame length if((*inputTerms)[parseIndex].compare(this->stringMOPlotFrameLength) == 0){ double lx = atof((*inputTerms)[parseIndex+1].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); double ly = atof((*inputTerms)[parseIndex+2].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); double lz = atof((*inputTerms)[parseIndex+3].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetFrameLengthMOPlot(lx, ly, lz); parseIndex += 3; } // Grid number if((*inputTerms)[parseIndex].compare(this->stringMOPlotGridNumber) == 0){ int nx = atof((*inputTerms)[parseIndex+1].c_str()); int ny = atof((*inputTerms)[parseIndex+2].c_str()); int nz = atof((*inputTerms)[parseIndex+3].c_str()); Parameters::GetInstance()->SetGridNumberMOPlot(nx, ny, nz); parseIndex += 3; } // mo index if((*inputTerms)[parseIndex].compare(this->stringMO) == 0){ int moIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->AddIndexMOPlot(moIndex); parseIndex++; } // file prefix if((*inputTerms)[parseIndex].compare(this->stringMOPlotFilePrefix) == 0){ string filePrefix((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetFileNamePrefixMOPlot(filePrefix); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsHolePlot(vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringHolePlotEnd) != 0){ // Frame length if((*inputTerms)[parseIndex].compare(this->stringHolePlotFrameLength) == 0){ double lx = atof((*inputTerms)[parseIndex+1].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); double ly = atof((*inputTerms)[parseIndex+2].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); double lz = atof((*inputTerms)[parseIndex+3].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetFrameLengthHolePlot(lx, ly, lz); parseIndex += 3; } // Grid number if((*inputTerms)[parseIndex].compare(this->stringHolePlotGridNumber) == 0){ int nx = atof((*inputTerms)[parseIndex+1].c_str()); int ny = atof((*inputTerms)[parseIndex+2].c_str()); int nz = atof((*inputTerms)[parseIndex+3].c_str()); Parameters::GetInstance()->SetGridNumberHolePlot(nx, ny, nz); parseIndex += 3; } // hole index if((*inputTerms)[parseIndex].compare(this->stringHolePlotElecIndex) == 0){ int elecIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->AddElecIndexHolePlot(elecIndex); parseIndex++; } // file prefix if((*inputTerms)[parseIndex].compare(this->stringHolePlotFilePrefix) == 0){ string filePrefix((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetFileNamePrefixHolePlot(filePrefix); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsParticlePlot(vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringParticlePlotEnd) != 0){ // Frame length if((*inputTerms)[parseIndex].compare(this->stringParticlePlotFrameLength) == 0){ double lx = atof((*inputTerms)[parseIndex+1].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); double ly = atof((*inputTerms)[parseIndex+2].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); double lz = atof((*inputTerms)[parseIndex+3].c_str()) *Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetFrameLengthParticlePlot(lx, ly, lz); parseIndex += 3; } // Grid number if((*inputTerms)[parseIndex].compare(this->stringParticlePlotGridNumber) == 0){ int nx = atof((*inputTerms)[parseIndex+1].c_str()); int ny = atof((*inputTerms)[parseIndex+2].c_str()); int nz = atof((*inputTerms)[parseIndex+3].c_str()); Parameters::GetInstance()->SetGridNumberParticlePlot(nx, ny, nz); parseIndex += 3; } // particle index if((*inputTerms)[parseIndex].compare(this->stringParticlePlotElecIndex) == 0){ int elecIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->AddElecIndexParticlePlot(elecIndex); parseIndex++; } // file prefix if((*inputTerms)[parseIndex].compare(this->stringParticlePlotFilePrefix) == 0){ string filePrefix((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetFileNamePrefixParticlePlot(filePrefix); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsCIS(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetRequiresCIS(true); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringCISEnd) != 0){ // number of active occupied orbitals if((*inputTerms)[parseIndex].compare(this->stringCISActiveOcc) == 0){ int activeOccCIS = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetActiveOccCIS(activeOccCIS); parseIndex++; } // number of active virtual orbitals if((*inputTerms)[parseIndex].compare(this->stringCISActiveVir) == 0){ int activeVirCIS = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetActiveVirCIS(activeVirCIS); parseIndex++; } // number of excited states if((*inputTerms)[parseIndex].compare(this->stringCISNStates) == 0){ int nStates = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetNumberExcitedStatesCIS(nStates); parseIndex++; } // Davidson is used or not if((*inputTerms)[parseIndex].compare(this->stringCISDavidson) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringYES) == 0){ Parameters::GetInstance()->SetIsDavidsonCIS(true); } else{ Parameters::GetInstance()->SetIsDavidsonCIS(false); } parseIndex++; } // max iterations for the Davidson loop if((*inputTerms)[parseIndex].compare(this->stringCISMaxIter) == 0){ int maxIter = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetMaxIterationsCIS(maxIter); parseIndex++; } // max dimensions for the Davidson expansion if((*inputTerms)[parseIndex].compare(this->stringCISMaxDimensions) == 0){ int maxDim = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetMaxDimensionsCIS(maxDim); parseIndex++; } // nolm tolerance for the norm of the resiudal vectors of the Davidson. if((*inputTerms)[parseIndex].compare(this->stringCISNormTolerance) == 0){ double normTol = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetNormToleranceCIS(normTol); parseIndex++; } // max dimensions for the Davidson expansion if((*inputTerms)[parseIndex].compare(this->stringCISNumPrintCoefficients) == 0){ int numPrintCoeff = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetNumberPrintCoefficientsCIS(numPrintCoeff); parseIndex++; } // exciton energies are calculated or not if((*inputTerms)[parseIndex].compare(this->stringCISExcitonEnergies) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringYES) == 0){ Parameters::GetInstance()->SetRequiresExcitonEnergiesCIS(true); } else{ Parameters::GetInstance()->SetRequiresExcitonEnergiesCIS(false); } parseIndex++; } // all transition dipole moments are calculated or not if((*inputTerms)[parseIndex].compare(this->stringCISAllTransitionDipoleMoments) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringYES) == 0){ Parameters::GetInstance()->SetRequiresAllTransitionDipoleMomentsCIS(true); } else{ Parameters::GetInstance()->SetRequiresAllTransitionDipoleMomentsCIS(false); } parseIndex++; } // mulliken if((*inputTerms)[parseIndex].compare(this->stringCISMulliken) == 0){ int groundStateIndex = 0; int elecStateIndex = atoi((*inputTerms)[parseIndex+1].c_str()); if(groundStateIndexAddElectronicStateIndexMullikenCIS(elecStateIndex); } parseIndex++; } // unpaired electron population if((*inputTerms)[parseIndex].compare(this->stringCISUnpairedPop) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringYES) == 0){ Parameters::GetInstance()->SetRequiresUnpairedPopCIS(true); } else { Parameters::GetInstance()->SetRequiresUnpairedPopCIS(false); } parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsMC(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(MC); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringMCEnd) != 0){ // number of total steps if((*inputTerms)[parseIndex].compare(this->stringMCTotalSteps) == 0){ int totalSteps = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTotalStepsMC(totalSteps); parseIndex++; } // index of electronic eigen state on whichi MC runs. if((*inputTerms)[parseIndex].compare(this->stringMCElecState) == 0){ int elecStateIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetElectronicStateIndexMC(elecStateIndex); parseIndex++; } // temperature for MC. if((*inputTerms)[parseIndex].compare(this->stringMCTemperature) == 0){ double temperature = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTemperatureMC(temperature); parseIndex++; } // step width for MC. if((*inputTerms)[parseIndex].compare(this->stringMCStepWidth) == 0){ double stepWidth = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetAngstrom2AU(); Parameters::GetInstance()->SetStepWidthMC(stepWidth); parseIndex++; } // seed for MC. if((*inputTerms)[parseIndex].compare(this->stringMCSeed) == 0){ unsigned long seed = atol((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetSeedMC(seed); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsMD(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(MD); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringMDEnd) != 0){ // number of total steps if((*inputTerms)[parseIndex].compare(this->stringMDTotalSteps) == 0){ int totalSteps = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTotalStepsMD(totalSteps); parseIndex++; } // index of electronic eigen state on whichi MD runs. if((*inputTerms)[parseIndex].compare(this->stringMDElecState) == 0){ int elecStateIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetElectronicStateIndexMD(elecStateIndex); parseIndex++; } // time width for MD. if((*inputTerms)[parseIndex].compare(this->stringMDTimeWidth) == 0){ double dt = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetFs2AU(); Parameters::GetInstance()->SetTimeWidthMD(dt); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsRPMD(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(RPMD); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringRPMDEnd) != 0){ // number of total steps if((*inputTerms)[parseIndex].compare(this->stringRPMDTotalSteps) == 0){ int totalSteps = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTotalStepsRPMD(totalSteps); parseIndex++; } // index of electronic eigen state on which RPMD runs. if((*inputTerms)[parseIndex].compare(this->stringRPMDElecState) == 0){ int elecStateIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetElectronicStateIndexRPMD(elecStateIndex); parseIndex++; } // number of the electronic eigenstates for nonadiabatic RPMD. if((*inputTerms)[parseIndex].compare(this->stringRPMDNumElecStates) == 0){ int numElecStates = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetNumberElectronicStatesRPMD(numElecStates); parseIndex++; } // temperature for RPMD. if((*inputTerms)[parseIndex].compare(this->stringRPMDTemperature) == 0){ double temperature = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTemperatureRPMD(temperature); parseIndex++; } // time width for RPMD. if((*inputTerms)[parseIndex].compare(this->stringRPMDTimeWidth) == 0){ double timeWidth = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetFs2AU(); Parameters::GetInstance()->SetTimeWidthRPMD(timeWidth); parseIndex++; } // number of the beads in Ring Polymer. if((*inputTerms)[parseIndex].compare(this->stringRPMDNumBeads) == 0){ int numBeads = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetNumberBeadsRPMD(numBeads); parseIndex++; } // seed for RPMD. if((*inputTerms)[parseIndex].compare(this->stringRPMDSeed) == 0){ unsigned long seed = atol((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetSeedRPMD(seed); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsNASCO(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(NASCO); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringNASCOEnd) != 0){ // number of total steps if((*inputTerms)[parseIndex].compare(this->stringNASCOTotalSteps) == 0){ int totalSteps = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTotalStepsNASCO(totalSteps); parseIndex++; } // number of the electronic eigenstates for NASCO. if((*inputTerms)[parseIndex].compare(this->stringNASCONumElecStates) == 0){ int numElecStates = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetNumberElectronicStatesNASCO(numElecStates); parseIndex++; } // initial electronic eigenstates for NASCO. if((*inputTerms)[parseIndex].compare(this->stringNASCOInitialElecState) == 0){ int initElecState = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetInitialElectronicStateNASCO(initElecState); parseIndex++; } // time width for NASCO. if((*inputTerms)[parseIndex].compare(this->stringNASCOTimeWidth) == 0){ double timeWidth = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetFs2AU(); Parameters::GetInstance()->SetTimeWidthNASCO(timeWidth); parseIndex++; } // seed for NASCO. if((*inputTerms)[parseIndex].compare(this->stringNASCOSeed) == 0){ unsigned long seed = atol((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetSeedNASCO(seed); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsOptimization(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetCurrentSimulation(Optimization); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringOptimizationEnd) != 0){ // method if((*inputTerms)[parseIndex].compare(this->stringOptimizationMethod) == 0){ if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationConjugateGradient) == 0){ Parameters::GetInstance()->SetMethodOptimization(ConjugateGradientMethod); } else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationSteepestDescent) == 0){ Parameters::GetInstance()->SetMethodOptimization(SteepestDescentMethod); } else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationBFGS) == 0){ Parameters::GetInstance()->SetMethodOptimization(BFGSMethod); } else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationGEDIIS) == 0){ Parameters::GetInstance()->SetMethodOptimization(GEDIISMethod); } else{ } parseIndex++; } // number of steps of the optimization if((*inputTerms)[parseIndex].compare(this->stringOptimizationTotalSteps) == 0){ int totalSteps = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetTotalStepsOptimization(totalSteps); parseIndex++; } // index of electronic eigen state on which optimization is carried out. if((*inputTerms)[parseIndex].compare(this->stringOptimizationElecState) == 0){ int elecStateIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetElectronicStateIndexOptimization(elecStateIndex); parseIndex++; } // time width for the optimization. if((*inputTerms)[parseIndex].compare(this->stringOptimizationTimeWidth) == 0){ double timeWidth = atof((*inputTerms)[parseIndex+1].c_str()) * Parameters::GetInstance()->GetFs2AU(); Parameters::GetInstance()->SetTimeWidthOptimization(timeWidth); parseIndex++; } // max gradient for the optimization. if((*inputTerms)[parseIndex].compare(this->stringOptimizationMaxGradient) == 0){ double maxGradient = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetMaxGradientOptimization(maxGradient); parseIndex++; } // rms gradient for the optimization. if((*inputTerms)[parseIndex].compare(this->stringOptimizationRmsGradient) == 0){ double rmsGradient = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetRmsGradientOptimization(rmsGradient); parseIndex++; } // Initial trust radius. if((*inputTerms)[parseIndex].compare(this->stringOptimizationInitialTrustRadius) == 0){ double initialTrustRadius = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetInitialTrustRadiusOptimization(initialTrustRadius); parseIndex++; } // Max size of optimization step. if((*inputTerms)[parseIndex].compare(this->stringOptimizationMaxNormStep) == 0){ double maxNormStep = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetMaxNormStepOptimization(maxNormStep); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsFrequencies(vector* inputTerms, int parseIndex) const{ Parameters::GetInstance()->SetRequiresFrequencies(true); parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringFrequenciesEnd) != 0){ // electronic state on which the frequencies (normal modes) are calculated if((*inputTerms)[parseIndex].compare(this->stringFrequenciesElecState) == 0){ int elecIndex = atoi((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetElectronicStateIndexFrequencies(elecIndex); parseIndex++; } parseIndex++; } return parseIndex; } int InputParser::ParseTheory(vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringTheoryEnd) != 0){ // CNDO/2 if((*inputTerms)[parseIndex].compare(this->stringTheoryCNDO2) == 0){ Parameters::GetInstance()->SetCurrentTheory(CNDO2); } // INDO else if((*inputTerms)[parseIndex].compare(this->stringTheoryINDO) == 0){ Parameters::GetInstance()->SetCurrentTheory(INDO); } // ZINDO/S else if((*inputTerms)[parseIndex].compare(this->stringTheoryZINDOS) == 0){ Parameters::GetInstance()->SetCurrentTheory(ZINDOS); } // MNDO else if((*inputTerms)[parseIndex].compare(this->stringTheoryMNDO) == 0){ Parameters::GetInstance()->SetCurrentTheory(MNDO); } // AM1 else if((*inputTerms)[parseIndex].compare(this->stringTheoryAM1) == 0){ Parameters::GetInstance()->SetCurrentTheory(AM1); } // AM1-D else if((*inputTerms)[parseIndex].compare(this->stringTheoryAM1D) == 0){ Parameters::GetInstance()->SetCurrentTheory(AM1D); } // PM3 else if((*inputTerms)[parseIndex].compare(this->stringTheoryPM3) == 0){ Parameters::GetInstance()->SetCurrentTheory(PM3); } // PM3-D else if((*inputTerms)[parseIndex].compare(this->stringTheoryPM3D) == 0){ Parameters::GetInstance()->SetCurrentTheory(PM3D); } // PM3/PDG else if((*inputTerms)[parseIndex].compare(this->stringTheoryPM3PDDG) == 0){ Parameters::GetInstance()->SetCurrentTheory(PM3PDDG); } parseIndex++; } return parseIndex; } int InputParser::ParseConditionsMemory(vector* inputTerms, int parseIndex) const{ parseIndex++; while((*inputTerms)[parseIndex].compare(this->stringMemoryEnd) != 0){ // max of heap if((*inputTerms)[parseIndex].compare(this->stringMemoryLimitHeap) == 0){ double limitHeap = atof((*inputTerms)[parseIndex+1].c_str()); Parameters::GetInstance()->SetLimitHeapMemory(limitHeap); parseIndex++; } parseIndex++; } return parseIndex; } void InputParser::Parse(Molecule* molecule, int argc, char *argv[]) const{ this->OutputLog(messageStartParseInput); // read input vector inputTerms = this->GetInputTerms(argc, argv); // parse input for(int i=0; istringTheory) == 0){ i = this->ParseTheory(&inputTerms, i); } // molecular geometry if(inputTerms[i].compare(this->stringGeometry) == 0){ i = this->ParseMolecularGeometry(molecule, &inputTerms, i); } // Environmental Point Charges Configuration(EPC) if(inputTerms[i].compare(this->stringEpc) == 0){ i = this->ParseEpcsConfiguration(molecule, &inputTerms, i); } // scf condition if(inputTerms[i].compare(this->stringScf) == 0){ i = this->ParseConditionsSCF(&inputTerms, i); } // inertia tensor condition if(inputTerms[i].compare(this->stringInertiaTensor) == 0){ i = this->ParseConditionsPrincipalAxes(&inputTerms, i); } // translating condition if(inputTerms[i].compare(this->stringTranslate) == 0){ i = this->ParseConditionsTranslation(&inputTerms, i); } // rotating condition if(inputTerms[i].compare(this->stringRotate) == 0){ i = this->ParseConditionsRotation(&inputTerms, i); } // mo plot condition if(inputTerms[i].compare(this->stringMOPlot) == 0){ i = this->ParseConditionsMOPlot(&inputTerms, i); } // hole plot condition if(inputTerms[i].compare(this->stringHolePlot) == 0){ i = this->ParseConditionsHolePlot(&inputTerms, i); } // particle plot condition if(inputTerms[i].compare(this->stringParticlePlot) == 0){ i = this->ParseConditionsParticlePlot(&inputTerms, i); } // cis condition if(inputTerms[i].compare(this->stringCIS) == 0){ i = this->ParseConditionsCIS(&inputTerms, i); } // Memory if(inputTerms[i].compare(this->stringMemory) == 0){ i = this->ParseConditionsMemory(&inputTerms, i); } // MD condition if(inputTerms[i].compare(this->stringMD) == 0){ i = this->ParseConditionsMD(&inputTerms, i); } // MC condition if(inputTerms[i].compare(this->stringMC) == 0){ i = this->ParseConditionsMC(&inputTerms, i); } // RPMD condition if(inputTerms[i].compare(this->stringRPMD) == 0){ i = this->ParseConditionsRPMD(&inputTerms, i); } // NASCO condition if(inputTerms[i].compare(this->stringNASCO) == 0){ i = this->ParseConditionsNASCO(&inputTerms, i); } // Optimization condition if(inputTerms[i].compare(this->stringOptimization) == 0){ i = this->ParseConditionsOptimization(&inputTerms, i); } // Frequencies if(inputTerms[i].compare(this->stringFrequencies) == 0){ i = this->ParseConditionsFrequencies(&inputTerms, i); } } // calculate basics and validate conditions this->CalcMolecularBasics(molecule); this->ValidateVdWConditions(); this->ValidateEpcConditions(*molecule); if(Parameters::GetInstance()->RequiresCIS()){ this->ValidateCisConditions(*molecule); } if(Parameters::GetInstance()->RequiresFrequencies()){ this->ValidateFrequenciesConditions(); } if(Parameters::GetInstance()->GetCurrentSimulation()==MD){ this->ValidateMdConditions(*molecule); } else if(Parameters::GetInstance()->GetCurrentSimulation()==MC){ this->ValidateMcConditions(*molecule); } else if(Parameters::GetInstance()->GetCurrentSimulation()==RPMD){ this->ValidateRpmdConditions(*molecule); } else if(Parameters::GetInstance()->GetCurrentSimulation()==NASCO){ this->ValidateNascoConditions(*molecule); } else if(Parameters::GetInstance()->GetCurrentSimulation()==Optimization){ this->ValidateOptimizationConditions(*molecule); } // output conditions this->OutputMolecularBasics(molecule); this->OutputScfConditions(); this->OutputMemoryConditions(); if(Parameters::GetInstance()->RequiresCIS()){ this->OutputCisConditions(); } if(Parameters::GetInstance()->RequiresFrequencies()){ this->OutputFrequenciesConditions(); } if(Parameters::GetInstance()->RequiresMOPlot()){ this->OutputMOPlotConditions(); } if(Parameters::GetInstance()->RequiresHolePlot()){ this->OutputHolePlotConditions(); } if(Parameters::GetInstance()->RequiresParticlePlot()){ this->OutputParticlePlotConditions(); } if(Parameters::GetInstance()->GetCurrentSimulation()==MD){ this->OutputMdConditions(); } else if(Parameters::GetInstance()->GetCurrentSimulation()==MC){ this->OutputMcConditions(); } else if(Parameters::GetInstance()->GetCurrentSimulation()==RPMD){ this->OutputRpmdConditions(); } else if(Parameters::GetInstance()->GetCurrentSimulation()==NASCO){ this->OutputNascoConditions(); } else if(Parameters::GetInstance()->GetCurrentSimulation()==Optimization){ this->OutputOptimizationConditions(); } // output inputs this->OutputInputTerms(inputTerms); this->OutputLog(messageDoneParseInput); } void InputParser::CalcMolecularBasics(Molecule* molecule) const{ molecule->CalcBasics(); } void InputParser::ValidateVdWConditions() const{ TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // Validate theory if(theory == PM3D || theory == AM1D){ Parameters::GetInstance()->SetRequiresVdWSCF(true); Parameters::GetInstance()->SetVdWScalingFactorSCF(); Parameters::GetInstance()->SetVdWDampingFactorSCF(); } } void InputParser::ValidateEpcConditions(const Molecule& molecule) const{ if(molecule.GetNumberEpcs()<=0){return;} TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // Validate theory if(theory == MNDO || theory == AM1 || theory == AM1D || theory == PM3 || theory == PM3D || theory == PM3PDDG ){ } else{ stringstream ss; ss << this->errorMessageNonValidTheoriesEpc; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } } void InputParser::ValidateCisConditions(const Molecule& molecule) const{ // direct CIS int numberOcc = molecule.GetTotalNumberValenceElectrons()/2; int numberVir = molecule.GetTotalNumberAOs() - numberOcc; // Validate the number of active occupied orbitals. if(numberOcc < Parameters::GetInstance()->GetActiveOccCIS()){ Parameters::GetInstance()->SetActiveOccCIS(numberOcc); } // Validate the number of active virtual orbitals. if(numberVir < Parameters::GetInstance()->GetActiveVirCIS()){ Parameters::GetInstance()->SetActiveVirCIS(numberVir); } // Validate the number of calculated excited states. int numberSlaterDeterminants = Parameters::GetInstance()->GetActiveOccCIS() *Parameters::GetInstance()->GetActiveVirCIS(); if(!Parameters::GetInstance()->IsDavidsonCIS()){ Parameters::GetInstance()->SetNumberExcitedStatesCIS(numberSlaterDeterminants); } else{ if(numberSlaterDeterminants < Parameters::GetInstance()->GetNumberExcitedStatesCIS()){ Parameters::GetInstance()->SetNumberExcitedStatesCIS(numberSlaterDeterminants); } if(numberSlaterDeterminants < Parameters::GetInstance()->GetMaxDimensionsCIS()){ Parameters::GetInstance()->SetMaxDimensionsCIS(numberSlaterDeterminants); } } // Validate the number of printing coefficients of CIS-eigenvector. int numPrintCoefficients = Parameters::GetInstance()->GetNumberPrintCoefficientsCIS(); if(numberSlaterDeterminants < numPrintCoefficients){ Parameters::GetInstance()->SetNumberPrintCoefficientsCIS(numberSlaterDeterminants); } // Validate electronic state for Mulliken population analysis if(Parameters::GetInstance()->RequiresMullikenCIS()){ vector* indecesMulliken = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); int numExcitedStates = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); vector::iterator it=(*indecesMulliken).begin(); vector::iterator end=(*indecesMulliken).end(); while(itGetElectronicStateIndexMD(); TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // Validate theory if(theory == CNDO2 || theory == INDO ){ stringstream ss; ss << this->errorMessageNonValidTheoriesMD; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } // Validate for the excited states dynamics if(groundStateIndex < targetStateIndex && !Parameters::GetInstance()->RequiresCIS()){ Parameters::GetInstance()->SetNumberExcitedStatesCIS(targetStateIndex); Parameters::GetInstance()->SetRequiresCIS(true); this->ValidateCisConditions(molecule); } int numberExcitedStatesCIS = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); if(groundStateIndex < targetStateIndex && numberExcitedStatesCIS < targetStateIndex){ stringstream ss; ss << this->errorMessageNonValidExcitedStatesMD; ss << this->errorMessageElecState << targetStateIndex << endl; ss << this->errorMessageNumberExcitedStateCIS << numberExcitedStatesCIS << endl; throw MolDSException(ss.str()); } } void InputParser::ValidateMcConditions(const Molecule& molecule) const{ int groundStateIndex = 0; int targetStateIndex = Parameters::GetInstance()->GetElectronicStateIndexMC(); TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // CNDO2 and INDO do not support excited states. if((theory == CNDO2 || theory == INDO) && groundStateIndex < targetStateIndex){ stringstream ss; ss << this->errorMessageNonValidExcitedStatesMC; ss << this->errorMessageElecState << targetStateIndex << endl; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } // Validate for the excited states dynamics if(groundStateIndex < targetStateIndex && !Parameters::GetInstance()->RequiresCIS()){ Parameters::GetInstance()->SetNumberExcitedStatesCIS(targetStateIndex); Parameters::GetInstance()->SetRequiresCIS(true); this->ValidateCisConditions(molecule); } int numberExcitedStatesCIS = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); if(numberExcitedStatesCIS < targetStateIndex){ stringstream ss; ss << this->errorMessageNonValidExcitedStatesMC; ss << this->errorMessageElecState << targetStateIndex << endl; ss << this->errorMessageNumberExcitedStateCIS << numberExcitedStatesCIS << endl; throw MolDSException(ss.str()); } } void InputParser::ValidateRpmdConditions(const Molecule& molecule) const{ int groundStateIndex = 0; int targetStateIndex = Parameters::GetInstance()->GetElectronicStateIndexRPMD(); TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // Validate theory if(theory == CNDO2 || theory == INDO ){ stringstream ss; ss << this->errorMessageNonValidTheoriesRPMD; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } // Validate for the excited states dynamics if(groundStateIndex < targetStateIndex && !Parameters::GetInstance()->RequiresCIS()){ Parameters::GetInstance()->SetNumberExcitedStatesCIS(targetStateIndex); Parameters::GetInstance()->SetRequiresCIS(true); this->ValidateCisConditions(molecule); } int numberExcitedStatesCIS = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); if(groundStateIndex < targetStateIndex && numberExcitedStatesCIS < targetStateIndex){ stringstream ss; ss << this->errorMessageNonValidExcitedStatesRPMD; ss << this->errorMessageElecState << targetStateIndex << endl; ss << this->errorMessageNumberExcitedStateCIS << numberExcitedStatesCIS << endl; throw MolDSException(ss.str()); } } void InputParser::ValidateNascoConditions(const Molecule& molecule) const{ TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // Validate theory if(theory == CNDO2 || theory == INDO || theory == ZINDOS){ stringstream ss; ss << this->errorMessageNonValidTheoriesNASCO; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } // Validate requirement of CIS if(!Parameters::GetInstance()->RequiresCIS()){ Parameters::GetInstance()->SetRequiresCIS(true); this->ValidateCisConditions(molecule); } // Validate number of excited states int numberExcitedStatesCIS = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); int numberExcitedStatesNASCO = Parameters::GetInstance()->GetNumberElectronicStatesNASCO() - 1; if(numberExcitedStatesCIS < numberExcitedStatesNASCO){ stringstream ss; ss << this->errorMessageNonValidNumberExcitedStatesNASCO; ss << this->errorMessageNumberElectronicStatesNASCO << numberExcitedStatesNASCO+1 << endl; ss << this->errorMessageNumberExcitedStateCIS << numberExcitedStatesCIS << endl; throw MolDSException(ss.str()); } // Validate initial electronic eigenstate int initialElectronicStateNASCO = Parameters::GetInstance()->GetInitialElectronicStateNASCO(); int numberElectronicStatesNASCO = Parameters::GetInstance()->GetNumberElectronicStatesNASCO(); if(numberElectronicStatesNASCO<=initialElectronicStateNASCO){ stringstream ss; ss << this->errorMessageNonValidInitialElectronicStateNASCO; ss << this->errorMessageNumberElectronicStatesNASCO << numberElectronicStatesNASCO << endl; ss << this->errorMessageInitialElectronicStateNASCO << initialElectronicStateNASCO << endl; throw MolDSException(ss.str()); } } void InputParser::ValidateOptimizationConditions(const Molecule& molecule) const{ int groundStateIndex = 0; int targetStateIndex = Parameters::GetInstance()->GetElectronicStateIndexOptimization(); TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); // Validate theory if(theory == CNDO2 || theory == INDO ){ stringstream ss; ss << this->errorMessageNonValidTheoriesOptimization; ss << this->errorMessageElecState << targetStateIndex << endl; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } // Validate for the excited states dynamics if(groundStateIndex < targetStateIndex && !Parameters::GetInstance()->RequiresCIS()){ Parameters::GetInstance()->SetNumberExcitedStatesCIS(targetStateIndex); Parameters::GetInstance()->SetRequiresCIS(true); this->ValidateCisConditions(molecule); } int numberExcitedStatesCIS = Parameters::GetInstance()->GetNumberExcitedStatesCIS(); if(groundStateIndex < targetStateIndex && numberExcitedStatesCIS < targetStateIndex){ stringstream ss; ss << this->errorMessageNonValidExcitedStatesOptimization; ss << this->errorMessageElecState << targetStateIndex << endl; ss << this->errorMessageNumberExcitedStateCIS << numberExcitedStatesCIS << endl; throw MolDSException(ss.str()); } } void InputParser::ValidateFrequenciesConditions() const{ // validate theory TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); if(theory == CNDO2 || theory == INDO || theory == ZINDOS){ stringstream ss; ss << this->errorMessageNonValidTheoryFrequencies; ss << this->errorMessageTheory << TheoryTypeStr(theory) << endl; throw MolDSException(ss.str()); } // validate electronic state int groundStateIndex = 0; int targetStateIndex = Parameters::GetInstance()->GetElectronicStateIndexFrequencies(); if(groundStateIndex < targetStateIndex){ stringstream ss; ss << this->errorMessageNonValidElectronicStateFrequencies; ss << this->errorMessageElecState << targetStateIndex << endl; throw MolDSException(ss.str()); } } void InputParser::OutputMolecularBasics(Molecule* molecule) const{ molecule->OutputTotalNumberAtomsAOsValenceelectrons(); molecule->OutputConfiguration(); molecule->OutputXyzCOM(); molecule->OutputXyzCOC(); molecule->OutputEpcs(); } void InputParser::OutputScfConditions() const{ this->OutputLog(this->messageScfConditions); this->OutputLog(boost::format("%s%d\n") % this->messageScfMaxIterations.c_str() % Parameters::GetInstance()->GetMaxIterationsSCF()); this->OutputLog(boost::format("%s%e\n") % this->messageScfRmsDensity.c_str() % Parameters::GetInstance()->GetThresholdSCF()); this->OutputLog(boost::format("%s%e\n") % this->messageScfDampingThresh.c_str() % Parameters::GetInstance()->GetDampingThreshSCF()); this->OutputLog(boost::format("%s%e\n") % this->messageScfDampingWeight.c_str() % Parameters::GetInstance()->GetDampingWeightSCF()); this->OutputLog(boost::format("%s%d\n") % this->messageScfDiisNumErrorVect.c_str() % Parameters::GetInstance()->GetDiisNumErrorVectSCF()); this->OutputLog(boost::format("%s%e\n") % this->messageScfDiisStartError.c_str() % Parameters::GetInstance()->GetDiisStartErrorSCF()); this->OutputLog(boost::format("%s%e\n") % this->messageScfDiisEndError.c_str() % Parameters::GetInstance()->GetDiisEndErrorSCF()); this->OutputLog(this->messageScfVdW); if(Parameters::GetInstance()->RequiresVdWSCF()){ this->OutputLog(boost::format("%s\n") % this->stringYES.c_str()); this->OutputLog(boost::format("%s%lf\n") % this->messageScfVdWScalingFactor.c_str() % Parameters::GetInstance()->GetVdWScalingFactorSCF()); this->OutputLog(boost::format("%s%lf\n") % this->messageScfVdWDampingFactor.c_str() % Parameters::GetInstance()->GetVdWDampingFactorSCF()); } else{ this->OutputLog(boost::format("%s\n") % this->stringNO.c_str()); } this->OutputLog("\n"); } void InputParser::OutputMemoryConditions() const{ this->OutputLog(this->messageMemoryConditions); this->OutputLog(boost::format("%s%e%s\n") % this->messageMemoryLimitHeap.c_str() % Parameters::GetInstance()->GetLimitHeapMemory() % this->messageMB.c_str()); this->OutputLog("\n"); } void InputParser::OutputCisConditions() const{ this->OutputLog(this->messageCisConditions); this->OutputLog(boost::format("%s%d\n") % this->messageCisNumberActiveOcc.c_str() % Parameters::GetInstance()->GetActiveOccCIS()); this->OutputLog(boost::format("%s%d\n") % this->messageCisNumberActiveVir.c_str() % Parameters::GetInstance()->GetActiveVirCIS()); this->OutputLog(boost::format("%s%d\n") % this->messageCisNumberExcitedStates.c_str() % Parameters::GetInstance()->GetNumberExcitedStatesCIS()); this->OutputLog(boost::format("%s%d\n") % this->messageCisNumPrintCoefficients.c_str() % Parameters::GetInstance()->GetNumberPrintCoefficientsCIS()); this->OutputLog(this->messageCisDavidson); if(Parameters::GetInstance()->IsDavidsonCIS()){ this->OutputLog(boost::format("%s\n") % this->stringYES.c_str()); this->OutputLog(boost::format("%s%d\n") % this->messageCisMaxIterations.c_str() % Parameters::GetInstance()->GetMaxIterationsCIS()); this->OutputLog(boost::format("%s%d\n") % this->messageCisMaxDimensions.c_str() % Parameters::GetInstance()->GetMaxDimensionsCIS()); this->OutputLog(boost::format("%s%e\n") % this->messageCisNormTolerance.c_str() % Parameters::GetInstance()->GetNormToleranceCIS()); } else{ this->OutputLog(boost::format("%s\n") % this->stringNO.c_str()); } this->OutputLog(this->messageCisExcitonEnergies); if(Parameters::GetInstance()->RequiresExcitonEnergiesCIS()){ this->OutputLog(this->stringYES); } else{ this->OutputLog(this->stringNO); } this->OutputLog("\n"); this->OutputLog(this->messageCisAllTransitionDipoleMoments); if(Parameters::GetInstance()->RequiresAllTransitionDipoleMomentsCIS()){ this->OutputLog(this->stringYES); } else{ this->OutputLog(this->stringNO); } this->OutputLog("\n"); if(Parameters::GetInstance()->RequiresMullikenCIS()){ vector* indeces = Parameters::GetInstance()->GetElectronicStateIndecesMullikenCIS(); for(int i=0; isize(); i++){ this->OutputLog(boost::format("%s%d\n") % this->messageCisMulliken.c_str() % (*indeces)[i]); } this->OutputLog("\n"); } this->OutputLog("\n"); } void InputParser::OutputMdConditions() const{ this->OutputLog(this->messageMdConditions); this->OutputLog(boost::format("%s%d\n") % this->messageMdElecState.c_str() % Parameters::GetInstance()->GetElectronicStateIndexMD()); this->OutputLog(boost::format("%s%d\n") % this->messageMdTotalSteps.c_str() % Parameters::GetInstance()->GetTotalStepsMD()); this->OutputLog(boost::format("%s%lf%s\n") % this->messageMdTimeWidth.c_str() % (Parameters::GetInstance()->GetTimeWidthMD()/Parameters::GetInstance()->GetFs2AU()) % this->messageFs.c_str()); this->OutputLog("\n"); } void InputParser::OutputMcConditions() const{ this->OutputLog(this->messageMcConditions); this->OutputLog(boost::format("%s%d\n") % this->messageMcElecState.c_str() % Parameters::GetInstance()->GetElectronicStateIndexMC()); this->OutputLog(boost::format("%s%d\n") % this->messageMcTotalSteps.c_str() % Parameters::GetInstance()->GetTotalStepsMC()); this->OutputLog(boost::format("%s%lf%s\n") % this->messageMcTemperature.c_str() % Parameters::GetInstance()->GetTemperatureMC() % this->messageK.c_str()); this->OutputLog(boost::format("%s%lf%s\n") % this->messageMcStepWidth.c_str() % (Parameters::GetInstance()->GetStepWidthMC()/Parameters::GetInstance()->GetAngstrom2AU()) % this->messageAngst.c_str()); this->OutputLog(boost::format("%s%lu\n") % this->messageMcSeed.c_str() % Parameters::GetInstance()->GetSeedMC()); this->OutputLog("\n"); } void InputParser::OutputRpmdConditions() const{ this->OutputLog(this->messageRpmdConditions); this->OutputLog(boost::format("%s%d\n") % this->messageRpmdElecState.c_str() % Parameters::GetInstance()->GetElectronicStateIndexRPMD()); this->OutputLog(boost::format("%s%d\n") % this->messageRpmdNumElecStates.c_str() % Parameters::GetInstance()->GetNumberElectronicStatesRPMD()); this->OutputLog(boost::format("%s%d\n") % this->messageRpmdTotalSteps.c_str() % Parameters::GetInstance()->GetTotalStepsRPMD()); this->OutputLog(boost::format("%s%lf%s\n") % this->messageRpmdTemperature.c_str() % Parameters::GetInstance()->GetTemperatureRPMD() % this->messageK.c_str()); this->OutputLog(boost::format("%s%lf%s\n") % this->messageRpmdTimeWidth.c_str() % (Parameters::GetInstance()->GetTimeWidthRPMD()/Parameters::GetInstance()->GetFs2AU()) % this->messageFs.c_str()); this->OutputLog(boost::format("%s%d\n") % this->messageRpmdNumBeads.c_str() % Parameters::GetInstance()->GetNumberBeadsRPMD()); this->OutputLog(boost::format("%s%lu\n") % this->messageRpmdSeed.c_str() % Parameters::GetInstance()->GetSeedRPMD()); this->OutputLog("\n"); } void InputParser::OutputNascoConditions() const{ this->OutputLog(this->messageNascoConditions); this->OutputLog(boost::format("%s%d\n") % this->messageNascoTotalSteps.c_str() % Parameters::GetInstance()->GetTotalStepsNASCO()); this->OutputLog(boost::format("%s%d\n") % this->messageNascoNumElecStates.c_str() % Parameters::GetInstance()->GetNumberElectronicStatesNASCO()); this->OutputLog(boost::format("%s%d\n") % this->messageNascoInitialElecState.c_str() % Parameters::GetInstance()->GetInitialElectronicStateNASCO()); this->OutputLog(boost::format("%s%lf%s\n") % this->messageNascoTimeWidth.c_str() % (Parameters::GetInstance()->GetTimeWidthNASCO()/Parameters::GetInstance()->GetFs2AU()) % this->messageFs.c_str()); this->OutputLog(boost::format("%s%lu\n") % this->messageNascoSeed.c_str() % Parameters::GetInstance()->GetSeedNASCO()); this->OutputLog("\n"); } void InputParser::OutputOptimizationConditions() const{ this->OutputLog(this->messageOptimizationConditions); this->OutputLog(boost::format("%s%s\n") % this->messageOptimizationMethod.c_str() % OptimizationMethodTypeStr(Parameters::GetInstance()-> GetMethodOptimization())); this->OutputLog(boost::format("%s%d\n") % this->messageOptimizationTotalSteps.c_str() % Parameters::GetInstance()->GetTotalStepsOptimization()); this->OutputLog(boost::format("%s%d\n") % this->messageOptimizationElecState.c_str() % Parameters::GetInstance()->GetElectronicStateIndexOptimization()); this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationMaxGradient.c_str() % Parameters::GetInstance()->GetMaxGradientOptimization()); this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationRmsGradient.c_str() % Parameters::GetInstance()->GetRmsGradientOptimization()); switch(Parameters::GetInstance()->GetMethodOptimization()){ case ConjugateGradientMethod: case SteepestDescentMethod: this->OutputLog(boost::format("%s%lf%s\n") % this->messageOptimizationTimeWidth.c_str() % (Parameters::GetInstance()->GetTimeWidthOptimization()/Parameters::GetInstance()->GetFs2AU()) % this->messageFs.c_str()); break; case BFGSMethod: this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationInitialTrustRadius.c_str() % Parameters::GetInstance()->GetInitialTrustRadiusOptimization()); this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationMaxNormStep.c_str() % Parameters::GetInstance()->GetMaxNormStepOptimization()); case GEDIISMethod: this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationInitialTrustRadius.c_str() % Parameters::GetInstance()->GetInitialTrustRadiusOptimization()); this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationMaxNormStep.c_str() % Parameters::GetInstance()->GetMaxNormStepOptimization()); default: break; } this->OutputLog("\n"); } void InputParser::OutputFrequenciesConditions() const{ this->OutputLog(this->messageFrequenciesConditions); this->OutputLog(boost::format("%s%d\n") % this->messageFrequenciesElecState.c_str() % Parameters::GetInstance()->GetElectronicStateIndexFrequencies()); this->OutputLog("\n"); } void InputParser::OutputMOPlotConditions() const{ this->OutputLog(this->messageMOPlotConditions); vector* moIndeces = Parameters::GetInstance()->GetIndecesMOPlot(); for(int i=0; isize(); i++){ this->OutputLog(boost::format("%s%d\n") % this->messageMOPlotIndex.c_str() % (*moIndeces)[i]); } const int* gridNum = Parameters::GetInstance()->GetGridNumberMOPlot(); this->OutputLog(boost::format("%s%d %d %d\n") % this->messageMOPlotGridNumber.c_str() % gridNum[XAxis] % gridNum[YAxis] % gridNum[ZAxis]); const double* frameLength = Parameters::GetInstance()->GetFrameLengthMOPlot(); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(boost::format("%s%e %e %e\n") % this->messageMOPlotFrameLength.c_str() % (frameLength[XAxis]/ang2AU) % (frameLength[YAxis]/ang2AU) % (frameLength[ZAxis]/ang2AU)); this->OutputLog(boost::format("%s%s\n") % this->messageMOPlotFilePrefix.c_str() % Parameters::GetInstance()->GetFileNamePrefixMOPlot().c_str()); this->OutputLog("\n"); } void InputParser::OutputHolePlotConditions() const{ this->OutputLog(this->messageHolePlotConditions); vector* moIndeces = Parameters::GetInstance()->GetElecIndecesHolePlot(); for(int i=0; isize(); i++){ this->OutputLog(boost::format("%s%d\n") % this->messageHolePlotElecIndex.c_str() % (*moIndeces)[i]); } const int* gridNum = Parameters::GetInstance()->GetGridNumberHolePlot(); this->OutputLog(boost::format("%s%d %d %d\n") % this->messageHolePlotGridNumber.c_str() % gridNum[XAxis] % gridNum[YAxis] % gridNum[ZAxis]); const double* frameLength = Parameters::GetInstance()->GetFrameLengthHolePlot(); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(boost::format("%s%e %e %e\n") % this->messageHolePlotFrameLength.c_str() % (frameLength[XAxis]/ang2AU) % (frameLength[YAxis]/ang2AU) % (frameLength[ZAxis]/ang2AU)); this->OutputLog(boost::format("%s%s\n") % this->messageHolePlotFilePrefix.c_str() % Parameters::GetInstance()->GetFileNamePrefixHolePlot().c_str()); this->OutputLog("\n"); } void InputParser::OutputParticlePlotConditions() const{ this->OutputLog(this->messageParticlePlotConditions); const vector* moIndeces = Parameters::GetInstance()->GetElecIndecesParticlePlot(); for(int i=0; isize(); i++){ this->OutputLog(boost::format("%s%d\n") % this->messageParticlePlotElecIndex.c_str() % (*moIndeces)[i]); } const int* gridNum = Parameters::GetInstance()->GetGridNumberParticlePlot(); this->OutputLog(boost::format("%s%d %d %d\n") % this->messageParticlePlotGridNumber.c_str() % gridNum[XAxis] % gridNum[YAxis] % gridNum[ZAxis]); const double* frameLength = Parameters::GetInstance()->GetFrameLengthParticlePlot(); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(boost::format("%s%e %e %e\n") % this->messageParticlePlotFrameLength.c_str() % (frameLength[XAxis]/ang2AU) % (frameLength[YAxis]/ang2AU) % (frameLength[ZAxis]/ang2AU)); this->OutputLog(boost::format("%s%s\n") % this->messageParticlePlotFilePrefix.c_str() % Parameters::GetInstance()->GetFileNamePrefixParticlePlot().c_str()); this->OutputLog("\n"); } void InputParser::OutputInputTerms(vector inputTerms) const{ // output input terms this->OutputLog(this->messageInputTerms); for(int i=0; iOutputLog((inputTerms[i] + " | ")); if(i%10 == 9){ this->OutputLog("\n"); } } this->OutputLog("\n\n"); } /**** * * # or // are treated as comment out * ****/ bool InputParser::IsCommentOut(string tempStr) const{ string str = Utilities::TrimString(tempStr); string commentPrefix1 = "#"; string prefix1; if(str.length()>=1){ prefix1 += str.data()[0]; } string commentPrefix2 = "//"; string prefix2; if(str.length()>=2){ prefix2 += str.data()[0]; prefix2 += str.data()[1]; } return 0==prefix1.compare(commentPrefix1) || 0==prefix2.compare(commentPrefix2) ; } } molds/src/base/GTOExpansionSTO.h0000644000175000017500000000600312255563414015040 0ustar mbamba//************************************************************************// // 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_GTOEXPANSIONSTO #define INCLUDED_GTOEXPANSIONSTO namespace MolDS_base{ // GTOExpansionSTO is singleton class GTOExpansionSTO: private Uncopyable{ public: static GTOExpansionSTO* GetInstance(); static void DeleteInstance(); double GetExponent(MolDS_base::STOnGType stonG, MolDS_base::ShellType shellType, OrbitalType orbitalType, int index) const; double GetCoefficient(MolDS_base::STOnGType stonG, MolDS_base::ShellType shellType, OrbitalType orbitalType, int index) const; private: static GTOExpansionSTO* gTOExpansionSTO; GTOExpansionSTO(); ~GTOExpansionSTO(); std::string errorMessageGetCoefficientNonValidOrbital; std::string errorMessageGetExponentNonValidOrbital; std::string errorMessageOrbitalType; std::string errorMessageSTOnGType; void SetCoefficientsExponents(); double exponents[MolDS_base::STOnGType_end] [MolDS_base::ShellType_end] [MolDS_base::AzimuthalType_end] [6]; //[N:expansion number][Shelltype][quasi orbital type:s, p, or d][expansion index]. //This is alpha in (3) of [S_1970]. See Table I and II in [S_1970] double coefficients[MolDS_base::STOnGType_end] [MolDS_base::ShellType_end] [MolDS_base::AzimuthalType_end] [6]; //[N:expansion number][Shelltype][quasi orbital type:s, p, or d][expansion index]. //This is d in (3) of [S_1970]. See Table I and II in [S_1970] }; } #endif molds/src/base/MallocerFreer.h0000644000175000017500000003372312255563414014667 0ustar mbamba//************************************************************************// // 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 void Malloc(T******** matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5, size_t size6, size_t size7) const{ if(*matrix!=NULL) return; if(size1*size2*size3*size4*size5*size6*size7<=0) return; double requiredMalloc = this->GetMemoryAmount(size1); this->CheckLimitHeap(requiredMalloc); T ******p6d=NULL, *******p7d=NULL; try{ this->Malloc(&p6d, size1*size2, size3, size4, size5, size6, size7); p7d = new T******[size1]; if(p7d==NULL) throw MolDSException(this->errorMessageMallocFailure); for(size_t i=0;iFree(&p6d, size1*size2, size3, size4, size5, size6, size7); if(p7d!=NULL) delete[] p7d; 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, size_t size7) const{ for(size_t i=0;iInitialize(matrix[i], size2, size3, size4, size5, size6, size7); } } template void Free(T******** matrix, size_t size1, size_t size2, size_t size3, size_t size4, size_t size5, size_t size6, size_t size7) const{ if(*matrix==NULL) return; T ******p6d=NULL, *******p7d=NULL; p7d = *matrix; p6d = p7d[0]; delete [] p7d; this->Free(&p6d, size1*size2, size3, size4, size5, size6, size7); double freedMalloc = this->GetMemoryAmount(size1); MallocerFreer::AddCurrentMalloced(-1.0*freedMalloc); *matrix = NULL; } private: MallocerFreer(); ~MallocerFreer(); static MallocerFreer* mallocerFreer; static double currentMalloced; static double maxMalloced; static const double byte2MByte; static void AddCurrentMalloced(double amount); std::string errorMessageMallocFailure; std::string errorMessageReachHeapLimit; std::string messageMemoryUsage; std::string messageMemoryLeakedHeap; std::string messageMemoryMaxHeap; std::string messageMemoryCurrentHeap; std::string messageMemoryRequiredHeap; std::string messageMemoryLimitHeap; std::string messageMByte; void OutputMemoryUsage() const; void CheckLimitHeap(double requiredMalloc) const; }; } #endif molds/src/base/MolDSException.cpp0000644000175000017500000001350512255563414015331 0ustar mbamba//************************************************************************// // 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"Enums.h" #include"MolDSException.h" using namespace std; namespace boost { namespace serialization { template void save_construct_data(Archive& ar, const MolDS_base::MolDSException* t, const unsigned int){ string what(t->What()); ar << what; } template void load_construct_data(Archive& ar, MolDS_base::MolDSException* t, const unsigned int){ string what; ar >> what; ::new(t)MolDS_base::MolDSException(what.c_str()); } }} namespace MolDS_base{ MolDSException::MolDSException(string cause) : domain_error(cause), backtraceSize(0){ this->GetBacktrace(80); } MolDSException::MolDSException(const boost::format& cause) : domain_error(cause.str()), backtraceSize(0){ this->GetBacktrace(80); } void MolDSException::GetBacktrace(int bufsize){ backtracePtr.reset(new void*[bufsize]); this->backtraceSize = backtrace(this->backtracePtr.get(), bufsize); if(this->backtraceSize==bufsize){ this->GetBacktrace(bufsize*2); } } template<> int MolDSException::GetKeyValue(int key){ return this->intKeyValueMap[key]; } /* template<> other MolDSException::GetKeyValue(int key){ return this->otherKeyValueMap[key]; } */ template<> void MolDSException::SetKeyValue(int key, int value){ this->intKeyValueMap[key]=value; } /* template<> void MolDSException::SetKeyValue(int key, other value){ otherKeyValueMap.insert(otherKeyValueMap::pair(key,value)); } */ bool MolDSException::HasKey(int key){ if(!(this->intKeyValueMap.find(key)==this->intKeyValueMap.end())) return true; //if(this->otherKeyValueMap.find(key)!=this->otherKeyValueMap::end) return true; return false; } const char* MolDSException::what() const throw(){ static string str; stringstream ss; ss << domain_error::what(); ss << "\nkey value pairs:"; for(intKeyValueMap_t::const_iterator i = this->intKeyValueMap.begin(); i != this->intKeyValueMap.end(); i++){ ss << endl << '\t' << ExceptionKeyStr(i->first) << ":" << i->second; } char** backtraceSymbols = backtrace_symbols(this->backtracePtr.get(), this->backtraceSize); if(backtraceSymbols == NULL){ ss << "\nCannot Get Backtraces!"; } else{ ss << "\nbacktrace:"; for(int i = 0; i < this->backtraceSize; i++){ ss << "\n\t" << backtraceSymbols[i]; } } free(backtraceSymbols); if(this->nextException.get() != NULL){ ss << "\n--- Next Exception ---\n"; ss << this->nextException->what(); } str = ss.str(); return str.c_str(); } template void MolDSException::serialize(Archive& ar, const unsigned int ver){ ar & this->intKeyValueMap; // ar & this->otherKeyValueMap; ar & this->backtraceSize; if(!Archive::is_saving::value){ this->backtracePtr.reset(new void*[this->backtraceSize]); } for(int i = 0; i < this->backtraceSize; i++){ if(Archive::is_saving::value){ intptr_t p = reinterpret_cast(this->backtracePtr[i]); ar & p; } else{ intptr_t p; ar & p; this->backtracePtr[i]=reinterpret_cast(p); } } bool hasnext = this->nextException.get() != NULL; ar & hasnext; MolDSException* pe = NULL; if(Archive::is_saving::value){ pe = this->nextException.get(); } if(hasnext){ ar & pe; } if(!Archive::is_saving::value){ this->nextException.reset(pe); } } void MolDSException::Serialize(std::ostream& os){ boost::archive::text_oarchive oa(os); oa << this; } MolDSException MolDSException::Deserialize(std::istream& is){ boost::archive::text_iarchive ia(is); MolDSException *p = NULL; boost::scoped_ptr sp(p); ia >> p; sp.reset(p); while(isspace(is.peek())){ is.get(); } while(!is.eof()){ try{ boost::archive::text_iarchive ia(is); MolDSException* pnext = NULL; ia >> pnext; p->LastException()->nextException.reset(pnext); p = pnext; while(isspace(is.peek())){ is.get(); } } catch(...){ p->LastException()->nextException.reset(); break; } } return *sp.get(); } } molds/src/base/MolDS.h0000644000175000017500000000444112255563414013116 0ustar mbamba//************************************************************************// // 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_MOLDS #define INCLUDED_MOLDS namespace MolDS_base{ class MolDS: public PrintController{ public: void Run(int argc, char *argv[]); private: time_t startTime; clock_t startTick; double ompStartTime; void Initialize(); void Finalize(bool runsNormally) const; void CalculateElectronicStructureOnce(Molecule* molecule, bool* runsNormally) const; void DoMC(Molecule* molecule, bool* runsNormally) const; void DoMD(Molecule* molecule, bool* runsNormally) const; void DoRPMD(Molecule* molecule, bool* runsNormally) const; void DoNASCO(Molecule* molecule, bool* runsNormally) const; void OptimizeGeometry(Molecule* molecule, bool* runsNormally) const; void DiagonalizePrincipalAxes(Molecule* molecule, bool* runsNormally) const; void TranslateMolecule(Molecule* molecule, bool* runsNormally) const; void RotateMolecule(Molecule* molecule, bool* runsNormally) const; }; } #endif molds/src/base/Uncopyable.h0000644000175000017500000000317312255563414014242 0ustar mbamba//************************************************************************// // 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/src/base/GTOExpansionSTO.cpp0000644000175000017500000004733712255563414015412 0ustar mbamba//************************************************************************// // 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"Enums.h" #include"Uncopyable.h" #include"MolDSException.h" #include"GTOExpansionSTO.h" using namespace std; namespace MolDS_base{ GTOExpansionSTO* GTOExpansionSTO::gTOExpansionSTO = NULL; GTOExpansionSTO::GTOExpansionSTO(){ this->SetCoefficientsExponents(); this->errorMessageGetCoefficientNonValidOrbital = "Error in base::GTOExpansionSTO::GetCoefficient: Non available orbital is contained.\n"; this->errorMessageGetExponentNonValidOrbital = "Error in base::GTOExpansionSTO::GetExponent: Non available orbital is contained.\n"; this->errorMessageOrbitalType = "\torbital type = "; this->errorMessageSTOnGType = "\tSTOnG type = "; } GTOExpansionSTO::~GTOExpansionSTO(){ } GTOExpansionSTO* GTOExpansionSTO::GetInstance(){ if(gTOExpansionSTO == NULL){ gTOExpansionSTO = new GTOExpansionSTO(); } return gTOExpansionSTO; } void GTOExpansionSTO::DeleteInstance(){ if(gTOExpansionSTO != NULL){ delete gTOExpansionSTO; } gTOExpansionSTO = NULL; } double GTOExpansionSTO::GetExponent(STOnGType stonG, ShellType shellType, OrbitalType orbitalType, int index) const{ AzimuthalType azimuthalType; if(orbitalType == s){ azimuthalType = sAzimuthal; } else if(orbitalType == px || orbitalType == py ||orbitalType == pz ){ azimuthalType = pAzimuthal; } else if(orbitalType == dxy || orbitalType == dyz ||orbitalType == dzz || orbitalType == dzx ||orbitalType == dxxyy ){ azimuthalType = dAzimuthal; } else{ stringstream ss; ss << this->errorMessageGetExponentNonValidOrbital; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << endl; ss << this->errorMessageSTOnGType << STOnGTypeStr(stonG) << endl; throw MolDSException(ss.str()); } return this->exponents[stonG][shellType][azimuthalType][index]; } double GTOExpansionSTO::GetCoefficient(STOnGType stonG, ShellType shellType, OrbitalType orbitalType, int index) const{ AzimuthalType azimuthalType; if(orbitalType == s){ azimuthalType = sAzimuthal; } else if(orbitalType == px || orbitalType == py ||orbitalType == pz ){ azimuthalType = pAzimuthal; } else if(orbitalType == dxy || orbitalType == dyz ||orbitalType == dzz || orbitalType == dzx ||orbitalType == dxxyy ){ azimuthalType = dAzimuthal; } else{ stringstream ss; ss << this->errorMessageGetCoefficientNonValidOrbital; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << endl; ss << this->errorMessageSTOnGType << STOnGTypeStr(stonG) << endl; throw MolDSException(ss.str()); } return this->coefficients[stonG][shellType][azimuthalType][index]; } // see Table I and II in [S_1970] void GTOExpansionSTO::SetCoefficientsExponents(){ //STO-1G, k-shell { // 1s exponents[STO1G][k][sAzimuthal][0] = 2.709498091e-1; coefficients[STO1G][k][sAzimuthal][0] = 1.0000; } //STO-1G, l-shell { // 2s exponents[STO1G][l][sAzimuthal][0] = 1.012151084e-1; coefficients[STO1G][l][sAzimuthal][0] = 1.0000; // 2p exponents[STO1G][l][pAzimuthal][0] = 1.759666885e-1; coefficients[STO1G][l][pAzimuthal][0] = 1.0000; } //STO-1G, m-shell { // 3s exponents[STO1G][m][sAzimuthal][0] = 5.296881757e-2; coefficients[STO1G][m][sAzimuthal][0] = 1.0000; // 3p exponents[STO1G][m][pAzimuthal][0] = 9.113614253e-2; coefficients[STO1G][m][pAzimuthal][0] = 1.0000; // 3d exponents[STO1G][m][dAzimuthal][0] = 1.302270363e-1; coefficients[STO1G][m][dAzimuthal][0] = 1.0000; } //STO-2G, k-shell { // 1s exponents[STO2G][k][sAzimuthal][0] = 8.518186635e-1; coefficients[STO2G][k][sAzimuthal][0] = 4.301284983e-1; exponents[STO2G][k][sAzimuthal][1] = 1.516232927e-1; coefficients[STO2G][k][sAzimuthal][1] = 6.789135305e-1; } //STO-2G, l-shell { // 2s exponents[STO2G][l][sAzimuthal][0] = 1.292278611e-1; coefficients[STO2G][l][sAzimuthal][0] = 7.470867124e-1; exponents[STO2G][l][sAzimuthal][1] = 4.908584205e-2; coefficients[STO2G][l][sAzimuthal][1] = 2.855980556e-1; // 2p exponents[STO2G][l][pAzimuthal][0] = 4.323908358e-1; coefficients[STO2G][l][pAzimuthal][0] = 4.522627513e-1; exponents[STO2G][l][pAzimuthal][1] = 1.069439065e-1; coefficients[STO2G][l][pAzimuthal][1] = 6.713122642e-1; } //STO-2G, m-shell { // 3s exponents[STO2G][m][sAzimuthal][0] = 6.694095822e-1; coefficients[STO2G][m][sAzimuthal][0] =-1.529645716e-1; exponents[STO2G][m][sAzimuthal][1] = 5.837135094e-2; coefficients[STO2G][m][sAzimuthal][1] = 1.051370110; // 3p exponents[STO2G][m][pAzimuthal][0] = 1.458620964e-1; coefficients[STO2G][m][pAzimuthal][0] = 5.349653144e-1; exponents[STO2G][m][pAzimuthal][1] = 5.664210742e-2; coefficients[STO2G][m][pAzimuthal][1] = 5.299607212e-1; // 3d exponents[STO2G][m][dAzimuthal][0] = 2.777427345e-1; coefficients[STO2G][m][dAzimuthal][0] = 4.666137923e-1; exponents[STO2G][m][dAzimuthal][1] = 8.336507714e-2; coefficients[STO2G][m][dAzimuthal][1] = 6.644706516e-1; } //STO-3G, k-shell { // 1s exponents[STO3G][k][sAzimuthal][0] = 2.227660584e00; coefficients[STO3G][k][sAzimuthal][0] = 1.543289673e-1; exponents[STO3G][k][sAzimuthal][1] = 4.057711562e-1; coefficients[STO3G][k][sAzimuthal][1] = 5.353281423e-1; exponents[STO3G][k][sAzimuthal][2] = 1.098175104e-1; coefficients[STO3G][k][sAzimuthal][2] = 4.446345422e-1; } //STO-3G, l-shell { // 2s exponents[STO3G][l][sAzimuthal][0] = 2.581578398e00; coefficients[STO3G][l][sAzimuthal][0] =-5.994474934e-2; exponents[STO3G][l][sAzimuthal][1] = 1.567622104e-1; coefficients[STO3G][l][sAzimuthal][1] = 5.960385398e-1; exponents[STO3G][l][sAzimuthal][2] = 6.018332272e-2; coefficients[STO3G][l][sAzimuthal][2] = 4.581786291e-1; // 2p exponents[STO3G][l][pAzimuthal][0] = 9.192379002e-1; coefficients[STO3G][l][pAzimuthal][0] = 1.623948553e-1; exponents[STO3G][l][pAzimuthal][1] = 2.359194503e-1; coefficients[STO3G][l][pAzimuthal][1] = 5.661708862e-1; exponents[STO3G][l][pAzimuthal][2] = 8.009805746e-2; coefficients[STO3G][l][pAzimuthal][2] = 4.223071752e-1; } //STO-3G, m-shell { // 3s exponents[STO3G][m][sAzimuthal][0] = 5.641487709e-1; coefficients[STO3G][m][sAzimuthal][0] =-1.782577972e-1; exponents[STO3G][m][sAzimuthal][1] = 6.924421391e-2; coefficients[STO3G][m][sAzimuthal][1] = 8.612761663e-1; exponents[STO3G][m][sAzimuthal][2] = 3.269529097e-2; coefficients[STO3G][m][sAzimuthal][2] = 2.261841969e-1; // 3p exponents[STO3G][m][pAzimuthal][0] = 2.692880368e00; coefficients[STO3G][m][pAzimuthal][0] =-1.061945788e-2; exponents[STO3G][m][pAzimuthal][1] = 1.489359592e-1; coefficients[STO3G][m][pAzimuthal][1] = 5.218564264e-1; exponents[STO3G][m][pAzimuthal][2] = 5.739585040e-2; coefficients[STO3G][m][pAzimuthal][2] = 5.450015143e-1; // 3d exponents[STO3G][m][dAzimuthal][0] = 5.229112225e-1; coefficients[STO3G][m][dAzimuthal][0] = 1.686596060e-1; exponents[STO3G][m][dAzimuthal][1] = 1.639595876e-1; coefficients[STO3G][m][dAzimuthal][1] = 5.847984817e-1; exponents[STO3G][m][dAzimuthal][2] = 6.386630021e-2; coefficients[STO3G][m][dAzimuthal][2] = 4.056779523e-1; } //STO-4G, k-shell { // 1s exponents[STO4G][k][sAzimuthal][0] = 5.216844534e00; coefficients[STO4G][k][sAzimuthal][0] = 5.675242080e-2; exponents[STO4G][k][sAzimuthal][1] = 9.546182760e-1; coefficients[STO4G][k][sAzimuthal][1] = 2.601413550e-1; exponents[STO4G][k][sAzimuthal][2] = 2.652034102e-1; coefficients[STO4G][k][sAzimuthal][2] = 5.328461143e-1; exponents[STO4G][k][sAzimuthal][3] = 8.801862774e-2; coefficients[STO4G][k][sAzimuthal][3] = 2.916254405e-1; } //STO-4G, l-shell { // 2s exponents[STO4G][l][sAzimuthal][0] = 1.161525551e01; coefficients[STO4G][l][sAzimuthal][0] =-1.198411747e-2; exponents[STO4G][l][sAzimuthal][1] = 2.000243111e00; coefficients[STO4G][l][sAzimuthal][1] =-5.472052539e-2; exponents[STO4G][l][sAzimuthal][2] = 1.607280687e-1; coefficients[STO4G][l][sAzimuthal][2] = 5.805587176e-1; exponents[STO4G][l][sAzimuthal][3] = 6.125744532e-2; coefficients[STO4G][l][sAzimuthal][3] = 4.770079976e-1; // 2p exponents[STO4G][l][pAzimuthal][0] = 1.798260992e00; coefficients[STO4G][l][pAzimuthal][0] = 5.713170255e-2; exponents[STO4G][l][pAzimuthal][1] = 4.662622228e-1; coefficients[STO4G][l][pAzimuthal][1] = 2.857455515e-1; exponents[STO4G][l][pAzimuthal][2] = 1.643718620e-1; coefficients[STO4G][l][pAzimuthal][2] = 5.517873105e-1; exponents[STO4G][l][pAzimuthal][3] = 6.543927065e-2; coefficients[STO4G][l][pAzimuthal][3] = 2.632314924e-1; } //STO-4G, m-shell { // 3s exponents[STO4G][m][sAzimuthal][0] = 1.513265591e00; coefficients[STO4G][m][sAzimuthal][0] =-3.295496352e-2; exponents[STO4G][m][sAzimuthal][1] = 4.262497508e-1; coefficients[STO4G][m][sAzimuthal][1] =-1.724516959e-1; exponents[STO4G][m][sAzimuthal][2] = 7.643320863e-2; coefficients[STO4G][m][sAzimuthal][2] = 7.518511194e-1; exponents[STO4G][m][sAzimuthal][3] = 3.760545063e-2; coefficients[STO4G][m][sAzimuthal][3] = 3.589627317e-1; // 3p exponents[STO4G][m][pAzimuthal][0] = 1.853180239e00; coefficients[STO4G][m][pAzimuthal][0] =-1.434249391e-2; exponents[STO4G][m][pAzimuthal][1] = 1.915075719e-1; coefficients[STO4G][m][pAzimuthal][1] = 2.755177589e-1; exponents[STO4G][m][pAzimuthal][2] = 8.655487938e-2; coefficients[STO4G][m][pAzimuthal][2] = 5.846750879e-1; exponents[STO4G][m][pAzimuthal][3] = 4.184253862e-2; coefficients[STO4G][m][pAzimuthal][3] = 2.144986514e-1; // 3d exponents[STO4G][m][dAzimuthal][0] = 9.185846715e-1; coefficients[STO4G][m][dAzimuthal][0] = 5.799057705e-2; exponents[STO4G][m][dAzimuthal][1] = 2.920461109e-1; coefficients[STO4G][m][dAzimuthal][1] = 3.045581349e-1; exponents[STO4G][m][dAzimuthal][2] = 1.187568890e-1; coefficients[STO4G][m][dAzimuthal][2] = 5.601358038e-1; exponents[STO4G][m][dAzimuthal][3] = 5.286755896e-2; coefficients[STO4G][m][dAzimuthal][3] = 2.432423313e-1; } //STO-5G, k-shell { // 1s exponents[STO5G][k][sAzimuthal][0] = 1.130563696e01; coefficients[STO5G][k][sAzimuthal][0] = 2.214055312e-2; exponents[STO5G][k][sAzimuthal][1] = 2.071728178e00; coefficients[STO5G][k][sAzimuthal][1] = 1.135411520e-1; exponents[STO5G][k][sAzimuthal][2] = 5.786484833e-1; coefficients[STO5G][k][sAzimuthal][2] = 3.318161484e-1; exponents[STO5G][k][sAzimuthal][3] = 1.975724573e-1; coefficients[STO5G][k][sAzimuthal][3] = 4.825700713e-1; exponents[STO5G][k][sAzimuthal][4] = 7.445271746e-2; coefficients[STO5G][k][sAzimuthal][4] = 1.935721966e-1; } //STO-5G, l-shell { // 2s exponents[STO5G][l][sAzimuthal][0] = 8.984956862e00; coefficients[STO5G][l][sAzimuthal][0] =-1.596349096e-2; exponents[STO5G][l][sAzimuthal][1] = 1.673710636e00; coefficients[STO5G][l][sAzimuthal][1] =-5.685884883e-2; exponents[STO5G][l][sAzimuthal][2] = 1.944726668e-1; coefficients[STO5G][l][sAzimuthal][2] = 3.698265599e-1; exponents[STO5G][l][sAzimuthal][3] = 8.806345634e-2; coefficients[STO5G][l][sAzimuthal][3] = 5.480512593e-1; exponents[STO5G][l][sAzimuthal][4] = 4.249068522e-2; coefficients[STO5G][l][sAzimuthal][4] = 1.472634893e-1; // 2p exponents[STO5G][l][pAzimuthal][0] = 3.320386533e00; coefficients[STO5G][l][pAzimuthal][0] = 2.079051117e-2; exponents[STO5G][l][pAzimuthal][1] = 8.643257633e-1; coefficients[STO5G][l][pAzimuthal][1] = 1.235472099e-1; exponents[STO5G][l][pAzimuthal][2] = 3.079819284e-1; coefficients[STO5G][l][pAzimuthal][2] = 3.667738986e-1; exponents[STO5G][l][pAzimuthal][3] = 1.273309895e-1; coefficients[STO5G][l][pAzimuthal][3] = 4.834930290e-1; exponents[STO5G][l][pAzimuthal][4] = 5.606243164e-2; coefficients[STO5G][l][pAzimuthal][4] = 1.653444074e-1; } //STO-5G, m-shell { // 3s exponents[STO5G][m][sAzimuthal][0] = 4.275877914e00; coefficients[STO5G][m][sAzimuthal][0] =-3.920358850e-3; exponents[STO5G][m][sAzimuthal][1] = 1.132409433e00; coefficients[STO5G][m][sAzimuthal][1] =-4.168430506e-2; exponents[STO5G][m][sAzimuthal][2] = 4.016256968e-1; coefficients[STO5G][m][sAzimuthal][2] =-1.637440990e-1; exponents[STO5G][m][sAzimuthal][3] = 7.732370620e-2; coefficients[STO5G][m][sAzimuthal][3] = 7.419373723e-1; exponents[STO5G][m][sAzimuthal][4] = 3.800708627e-2; coefficients[STO5G][m][sAzimuthal][4] = 3.724364929e-1; // 3p exponents[STO5G][m][pAzimuthal][0] = 6.466803859e00; coefficients[STO5G][m][pAzimuthal][0] =-2.329023747e-3; exponents[STO5G][m][pAzimuthal][1] = 1.555914802e00; coefficients[STO5G][m][pAzimuthal][1] =-1.357395221e-2; exponents[STO5G][m][pAzimuthal][2] = 1.955925255e-1; coefficients[STO5G][m][pAzimuthal][2] = 2.632185383e-1; exponents[STO5G][m][pAzimuthal][3] = 8.809647701e-2; coefficients[STO5G][m][pAzimuthal][3] = 5.880427024e-1; exponents[STO5G][m][pAzimuthal][4] = 4.234835707e-2; coefficients[STO5G][m][pAzimuthal][4] = 2.242794445e-1; // 3d exponents[STO5G][m][dAzimuthal][0] = 1.539033958e00; coefficients[STO5G][m][dAzimuthal][0] = 2.020869128e-2; exponents[STO5G][m][dAzimuthal][1] = 4.922090297e-1; coefficients[STO5G][m][dAzimuthal][1] = 1.321157923e-1; exponents[STO5G][m][dAzimuthal][2] = 2.029756928e-1; coefficients[STO5G][m][dAzimuthal][2] = 3.911240346e-1; exponents[STO5G][m][dAzimuthal][3] = 9.424112917e-2; coefficients[STO5G][m][dAzimuthal][3] = 4.779609701e-1; exponents[STO5G][m][dAzimuthal][4] = 4.569058269e-2; coefficients[STO5G][m][dAzimuthal][4] = 1.463662294e-1; } //STO-6G, k-shell { // 1s exponents[STO6G][k][sAzimuthal][0] = 2.310303149e01; coefficients[STO6G][k][sAzimuthal][0] = 9.163596280e-3; exponents[STO6G][k][sAzimuthal][1] = 4.235915534e00; coefficients[STO6G][k][sAzimuthal][1] = 4.936149294e-2; exponents[STO6G][k][sAzimuthal][2] = 1.185056519e00; coefficients[STO6G][k][sAzimuthal][2] = 1.685383049e-1; exponents[STO6G][k][sAzimuthal][3] = 4.070988982e-1; coefficients[STO6G][k][sAzimuthal][3] = 3.705627997e-1; exponents[STO6G][k][sAzimuthal][4] = 1.580884151e-1; coefficients[STO6G][k][sAzimuthal][4] = 4.164915298e-1; exponents[STO6G][k][sAzimuthal][5] = 6.510953954e-2; coefficients[STO6G][k][sAzimuthal][5] = 1.303340841e-1; } //STO-6G, l-shell { // 2s exponents[STO6G][l][sAzimuthal][0] = 2.768496241e01; coefficients[STO6G][l][sAzimuthal][0] =-4.151277819e-3; exponents[STO6G][l][sAzimuthal][1] = 5.077140627e00; coefficients[STO6G][l][sAzimuthal][1] =-2.067024148e-2; exponents[STO6G][l][sAzimuthal][2] = 1.426786050e00; coefficients[STO6G][l][sAzimuthal][2] =-5.150303337e-2; exponents[STO6G][l][sAzimuthal][3] = 2.040335729e-1; coefficients[STO6G][l][sAzimuthal][3] = 3.346271174e-1; exponents[STO6G][l][sAzimuthal][4] = 9.260298399e-2; coefficients[STO6G][l][sAzimuthal][4] = 5.621061301e-1; exponents[STO6G][l][sAzimuthal][5] = 4.416183978e-2; coefficients[STO6G][l][sAzimuthal][5] = 1.712994697e-1; // 2p exponents[STO6G][l][pAzimuthal][0] = 5.868285913e00; coefficients[STO6G][l][pAzimuthal][0] = 7.924233646e-3; exponents[STO6G][l][pAzimuthal][1] = 1.530329631e00; coefficients[STO6G][l][pAzimuthal][1] = 5.144104825e-2; exponents[STO6G][l][pAzimuthal][2] = 5.475665231e-1; coefficients[STO6G][l][pAzimuthal][2] = 1.898400060e-1; exponents[STO6G][l][pAzimuthal][3] = 2.288932733e-1; coefficients[STO6G][l][pAzimuthal][3] = 4.049863191e-1; exponents[STO6G][l][pAzimuthal][4] = 1.046655969e-1; coefficients[STO6G][l][pAzimuthal][4] = 4.012362861e-1; exponents[STO6G][l][pAzimuthal][5] = 4.948220127e-2; coefficients[STO6G][l][pAzimuthal][5] = 1.051855189e-1; } //STO-6G, m-shell { // 3s exponents[STO6G][m][sAzimuthal][0] = 3.273031938e00; coefficients[STO6G][m][sAzimuthal][0] =-6.775596947e-3; exponents[STO6G][m][sAzimuthal][1] = 9.200611311e-1; coefficients[STO6G][m][sAzimuthal][1] =-5.639325779e-2; exponents[STO6G][m][sAzimuthal][2] = 3.593349765e-1; coefficients[STO6G][m][sAzimuthal][2] =-1.587656086e-1; exponents[STO6G][m][sAzimuthal][3] = 8.636686991e-2; coefficients[STO6G][m][sAzimuthal][3] = 5.534527651e-1; exponents[STO6G][m][sAzimuthal][4] = 4.797373812e-2; coefficients[STO6G][m][sAzimuthal][4] = 5.015351020e-1; exponents[STO6G][m][sAzimuthal][5] = 2.724741144e-2; coefficients[STO6G][m][sAzimuthal][5] = 7.223633674e-2; // 3p exponents[STO6G][m][pAzimuthal][0] = 5.077973607e00; coefficients[STO6G][m][pAzimuthal][0] =-3.329929840e-3; exponents[STO6G][m][pAzimuthal][1] = 1.340786940e00; coefficients[STO6G][m][pAzimuthal][1] =-1.419488340e-2; exponents[STO6G][m][pAzimuthal][2] = 2.248434849e-1; coefficients[STO6G][m][pAzimuthal][2] = 1.639395770e-1; exponents[STO6G][m][pAzimuthal][3] = 1.131741848e-1; coefficients[STO6G][m][pAzimuthal][3] = 4.485358256e-1; exponents[STO6G][m][pAzimuthal][4] = 6.076408893e-2; coefficients[STO6G][m][pAzimuthal][4] = 3.908813050e-1; exponents[STO6G][m][pAzimuthal][5] = 3.315424265e-2; coefficients[STO6G][m][pAzimuthal][5] = 7.411456232e-2; // 3d exponents[STO6G][m][dAzimuthal][0] = 2.488296923e00; coefficients[STO6G][m][dAzimuthal][0] = 7.283828112e-3; exponents[STO6G][m][dAzimuthal][1] = 7.981487853e-1; coefficients[STO6G][m][dAzimuthal][1] = 5.386799363e-2; exponents[STO6G][m][dAzimuthal][2] = 3.311327490e-1; coefficients[STO6G][m][dAzimuthal][2] = 2.072139149e-1; exponents[STO6G][m][dAzimuthal][3] = 1.559114463e-1; coefficients[STO6G][m][dAzimuthal][3] = 4.266269092e-1; exponents[STO6G][m][dAzimuthal][4] = 7.877734732e-2; coefficients[STO6G][m][dAzimuthal][4] = 3.843100204e-1; exponents[STO6G][m][dAzimuthal][5] = 4.058484363e-2; coefficients[STO6G][m][dAzimuthal][5] = 8.902827546e-2; } } } molds/src/base/EularAngle.cpp0000644000175000017500000000522212255563414014510 0ustar mbamba//************************************************************************// // 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"MolDSException.h" #include"EularAngle.h" using namespace std; namespace MolDS_base{ EularAngle::EularAngle(){ this->SetMessage(); // e the [BFB_1997] for defenitions of alpha, beta, gamma; this->alpha = 0.0; // (= "phi" in P25 in J. A. Pople book) this->beta = 0.0; // (= "theta" in P25 in J. A. Pople book) this->gamma = 0.0; } EularAngle::EularAngle(double x, double y, double z){ this->SetMessage(); double r = 0.0; // calc. beta if(x==0.0 && y==0.0 && z==0.0){ stringstream ss; ss << this->errorMessageInvalidXYZ; throw MolDSException(ss.str()); } r = sqrt( pow(x, 2.0) + pow(y, 2.0) + pow(z, 2.0) ); this->beta = acos(z/r); // calc. alpha if(x==0.0 && y==0.0){ this->alpha = 0.0; } else{ r = sqrt( pow(x, 2.0) + pow(y, 2.0) ); this->alpha = atan2(y/r, x/r); } // set gamma this->gamma = 0.0; } EularAngle::EularAngle(double* angles){ this->SetMessage(); this->alpha = angles[0]; this->beta = angles[1]; this->gamma = angles[2]; } void EularAngle::SetMessage(){ this->errorMessageInvalidXYZ="Error in base::EularAngle: Invalid coordinates. x=y=z=0.\n"; } } molds/src/base/RealSphericalHarmonicsIndex.cpp0000644000175000017500000000545312255563414020051 0ustar mbamba//************************************************************************// // 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"Enums.h" #include"MolDSException.h" #include"RealSphericalHarmonicsIndex.h" using namespace std; namespace MolDS_base{ RealSphericalHarmonicsIndex::RealSphericalHarmonicsIndex(){} RealSphericalHarmonicsIndex::RealSphericalHarmonicsIndex(OrbitalType orbitalType){ string errorMessageInvalidOrbital = "Error in base::RealSphericalHarmonicIndex::RealSphericalHarmonicIndex: invalid orbitalType. Indicated orbitalType is not prepared\n"; if(orbitalType == s){ this->l = 0; this->m = 0; } else if(orbitalType == py){ this->l = 1; this->m = -1; } else if(orbitalType == pz){ this->l = 1; this->m = 0; } else if(orbitalType == px){ this->l = 1; this->m = 1; } else if(orbitalType == dxy){ this->l = 2; this->m = -2; } else if(orbitalType == dyz){ this->l = 2; this->m = -1; } else if(orbitalType == dzz){ this->l = 2; this->m = 0; } else if(orbitalType == dzx){ this->l = 2; this->m = 1; } else if(orbitalType == dxxyy){ this->l = 2; this->m = 2; } else{ stringstream ss; ss << errorMessageInvalidOrbital; throw MolDSException(ss.str()); } } RealSphericalHarmonicsIndex::RealSphericalHarmonicsIndex(int l, int m){ this->l = l; this->m = m; } } molds/src/base/MathUtilities.cpp0000644000175000017500000001037012255563414015256 0ustar mbamba//************************************************************************// // 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"Enums.h" #include"Uncopyable.h" #include"PrintController.h" #include"MolDSException.h" #include"MallocerFreer.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"../wrappers/Lapack.h" #include"MathUtilities.h" using namespace std; namespace MolDS_base{ // n! int Factorial(int n){ if(n<0){ stringstream ss; ss << "Error in base::MathUtility::Factorial: n<0 \n"; throw MolDSException(ss.str()); } return static_cast(boost::math::factorial(n)); } // nCk int Conbination(int n, int k){ if(n < 0){ stringstream ss; ss << "Error in base::MathUtility::Conbination: n<0 \n"; throw MolDSException(ss.str()); } else if(k < 0){ stringstream ss; ss << "Error in base::MathUtility::Conbination: k<0 \n"; throw MolDSException(ss.str()); } else if(n < k){ stringstream ss; ss << "Error in base::MathUtility::Conbination: nMalloc(&ipiv, dim); MolDS_wrappers::Lapack::GetInstance()->Dgetrf(matrix, ipiv, dim, dim); for(int i=0; iFree(&ipiv, dim); return determinant; } } molds/src/base/MallocerFreer.cpp0000644000175000017500000001161212255563414015213 0ustar mbamba//************************************************************************// // 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"Enums.h" #include"Uncopyable.h" #include"PrintController.h" #include"MolDSException.h" #include"MallocerFreer.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"EularAngle.h" #include"Parameters.h" using namespace std; namespace MolDS_base{ MallocerFreer* MallocerFreer::mallocerFreer = NULL; double MallocerFreer::currentMalloced = 0.0; double MallocerFreer::maxMalloced = 0.0; const double MallocerFreer::byte2MByte = 1e-06; MallocerFreer::MallocerFreer(){ this->errorMessageMallocFailure = "Error in base::MallocerFreer::Malloc: Malloc failure...\n"; this->errorMessageReachHeapLimit = "Error in base::MallocerFreer::Malloc: Reaches limit of heap. Change the \"limit_heap\" option in the memory-directive, machine you using, or your study!!!\n"; this->messageMemoryUsage = "\tSummary for memory usage:\n"; this->messageMemoryMaxHeap = "\t\tMax Heap: "; this->messageMemoryLeakedHeap = "\t\tCurrent Heap(Leaked): "; this->messageMemoryCurrentHeap = "\t\tCurrent Heap: "; this->messageMemoryRequiredHeap = "\t\tRequired Heap: "; this->messageMemoryLimitHeap = "\t\tHeap Limit: "; this->messageMByte = "[MB].\n"; } MallocerFreer::~MallocerFreer(){ this->OutputMemoryUsage(); } void MallocerFreer::CheckLimitHeap(double requiredMalloc) const{ double limit = Parameters::GetInstance()->GetLimitHeapMemory(); if(limit < (MallocerFreer::currentMalloced + requiredMalloc)*MallocerFreer::byte2MByte){ stringstream ss; ss << this->errorMessageReachHeapLimit; ss << this->messageMemoryLimitHeap << limit << this->messageMByte; ss << this->messageMemoryCurrentHeap << MallocerFreer::currentMalloced*MallocerFreer::byte2MByte << this->messageMByte; ss << this->messageMemoryRequiredHeap << requiredMalloc *MallocerFreer::byte2MByte << this->messageMByte; throw MolDSException(ss.str()); } } void MallocerFreer::OutputMemoryUsage() const{ this->OutputLog(this->messageMemoryUsage); this->OutputLog(boost::format("%s%lf%s") % this->messageMemoryMaxHeap.c_str() % (MallocerFreer::maxMalloced*MallocerFreer::byte2MByte) % this->messageMByte.c_str()); this->OutputLog(boost::format("%s%lf%s") % this->messageMemoryLeakedHeap.c_str() % (MallocerFreer::currentMalloced*MallocerFreer::byte2MByte) % this->messageMByte.c_str()); } MallocerFreer* MallocerFreer::GetInstance(){ if(mallocerFreer == NULL){ mallocerFreer = new MallocerFreer(); } return mallocerFreer; } void MallocerFreer::DeleteInstance(){ if(mallocerFreer != NULL){ delete mallocerFreer; } mallocerFreer = NULL; } void MallocerFreer::AddCurrentMalloced(double amount){ #pragma omp atomic MallocerFreer::currentMalloced += amount; if(0 < amount){ #pragma omp flush(MallocerFreer::maxMalloced, MallocerFreer::currentMalloced) if(MallocerFreer::maxMalloced < MallocerFreer::currentMalloced){ #pragma omp critical { if(MallocerFreer::maxMalloced < MallocerFreer::currentMalloced){ MallocerFreer::maxMalloced = MallocerFreer::currentMalloced; } } } } } } molds/src/base/atoms/0000755000175000017500000000000012255563414013107 5ustar mbambamolds/src/base/atoms/Catom.cpp0000644000175000017500000003175112255563414014665 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" #include"Catom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Catom::Catom(int index) : Atom(index){ this->SetAtomicParameters(); } void Catom::SetAtomicParameters(){ this->atomType = C; this->atomicMass = 12.0107*Parameters::GetInstance()->GetGMolin2AU(); this->coreCharge = 4.0; this->numberValenceElectrons = 4; this->valenceShellType = l; this->valence.push_back(s); this->valence.push_back(py); this->valence.push_back(pz); this->valence.push_back(px); for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } this->vdWCoefficient = 1.65*Parameters::GetInstance()->GetJ2AU() *pow(Parameters::GetInstance()->GetNm2AU(),6.0) /Parameters::GetInstance()->GetAvogadro(); this->vdWRadii = 1.610*Parameters::GetInstance()->GetAngstrom2AU(); this->bondingParameter = -21.0*Parameters::GetInstance()->GetEV2AU(); this->imuAmuS = 14.051*Parameters::GetInstance()->GetEV2AU(); this->imuAmuP = 5.572*Parameters::GetInstance()->GetEV2AU(); this->imuAmuD = 0.0; this->effectiveNuclearChargeK = 5.7; this->effectiveNuclearChargeL = 3.25; this->effectiveNuclearChargeMsp = 0.0; this->effectiveNuclearChargeMd = 0.0; this->indoG1 = 0.267708; this->indoF2 = 0.17372; this->indoF0CoefficientS = (this->coreCharge - 0.5); this->indoF0CoefficientP = (this->coreCharge - 0.5); this->indoG1CoefficientS = -1.0*(this->coreCharge - 1.5)/6.0; this->indoG1CoefficientP = -1.0/3.0; this->indoF2CoefficientS = 0.0; this->indoF2CoefficientP = -2.0*(this->coreCharge - 2.5)/25.0; this->zindoBondingParameterS = -17.0*Parameters::GetInstance()->GetEV2AU(); this->zindoBondingParameterD = 0.0; this->zindoF0ss = 11.11 * Parameters::GetInstance()->GetEV2AU(); this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 55635*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2pp = 36375*Parameters::GetInstance()->GetKayser2AU(); this->zindoG2sd = 0.0; this->zindoG1pd = 0.0; this->zindoF2pd = 0.0; this->zindoG3pd = 0.0; this->zindoF2dd = 0.0; this->zindoF4dd = 0.0; this->zindoL = 2; this->zindoM = 2; this->zindoN = 0; this->zindoIonPotS = 19.84 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotP = 10.93 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralS = -52.279745 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralP = -39.205558 * Parameters::GetInstance()->GetEV2AU(); this->mndoOrbitalExponentS = 1.787537; this->mndoOrbitalExponentP = 1.787537; this->mndoBondingParameterS = -18.985044 * Parameters::GetInstance()->GetEV2AU(); this->mndoBondingParameterP = -7.934122 * Parameters::GetInstance()->GetEV2AU(); this->mndoAlpha = 2.546380 / Parameters::GetInstance()->GetAngstrom2AU(); this->mndoElecEnergyAtom = -120.500606 * Parameters::GetInstance()->GetEV2AU(); this->mndoHeatsFormAtom = 170.89 * Parameters::GetInstance()->GetKcalMolin2AU(); this->mndoGss = 12.23 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp = 11.08 * Parameters::GetInstance()->GetEV2AU(); this->mndoGsp = 11.47 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp2 = 9.84 * Parameters::GetInstance()->GetEV2AU(); this->mndoHsp = 2.43 * Parameters::GetInstance()->GetEV2AU(); this->mndoDerivedParameterD[0] = 0.0; this->mndoDerivedParameterD[1] = 0.8074661800; this->mndoDerivedParameterD[2] = 0.6851577737; this->mndoDerivedParameterRho[0] = 0.5/0.4494406369; this->mndoDerivedParameterRho[1] = 0.5/0.6149309919; this->mndoDerivedParameterRho[2] = 0.5/0.6685771472; //this->mndoDerivedParameterD[0] = 0.0; //this->mndoDerivedParameterD[1] = 0.427284 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterD[2] = 0.362563 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[0] = 0.588660 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[1] = 0.430254 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[2] = 0.395734 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1CoreintegralS = -52.028658 * Parameters::GetInstance()->GetEV2AU(); this->am1CoreintegralP = -39.614239 * Parameters::GetInstance()->GetEV2AU(); this->am1OrbitalExponentS = 1.808665; this->am1OrbitalExponentP = 1.685116; this->am1BondingParameterS = -15.715783 * Parameters::GetInstance()->GetEV2AU(); this->am1BondingParameterP = -7.719283 * Parameters::GetInstance()->GetEV2AU(); this->am1Alpha = 2.648274 / Parameters::GetInstance()->GetAngstrom2AU(); this->am1Gss = this->mndoGss; this->am1Gpp = this->mndoGpp; this->am1Gsp = this->mndoGsp; this->am1Gpp2 = this->mndoGpp2; this->am1Hsp = this->mndoHsp; this->am1DerivedParameterD[0] = 0.0; this->am1DerivedParameterD[1] = 0.8236735591; this->am1DerivedParameterD[2] = 0.7268015207; this->am1DerivedParameterRho[0] = 0.5/0.4494406369; this->am1DerivedParameterRho[1] = 0.5/0.6082783276; this->am1DerivedParameterRho[2] = 0.5/0.6423370115; this->am1ParameterK[0] = 0.011355 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[1] = 0.045924 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[2] =-0.020061 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[3] =-0.001260 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterL[0] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[1] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[2] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[3] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterM[0] = 1.60 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[1] = 1.85 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[2] = 2.05 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[3] = 2.65 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1DCoreintegralS = -52.183798 * Parameters::GetInstance()->GetEV2AU(); this->am1DCoreintegralP = -39.368413 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterS = -15.682341 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterP = -7.804762 * Parameters::GetInstance()->GetEV2AU(); this->am1DAlpha = 2.625506 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3CoreintegralS = -47.270320 * Parameters::GetInstance()->GetEV2AU(); this->pm3CoreintegralP = -36.266918 * Parameters::GetInstance()->GetEV2AU(); this->pm3OrbitalExponentS = 1.565085; this->pm3OrbitalExponentP = 1.842345; this->pm3BondingParameterS = -11.910015 * Parameters::GetInstance()->GetEV2AU(); this->pm3BondingParameterP = -9.802755 * Parameters::GetInstance()->GetEV2AU(); this->pm3Alpha = 2.707807 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DerivedParameterD[0] = 0.0; this->pm3DerivedParameterD[1] = 0.8332396384; this->pm3DerivedParameterD[2] = 0.6647749859; this->pm3DerivedParameterRho[0] = 0.5/0.4116151543; this->pm3DerivedParameterRho[1] = 0.5/0.5885706542; this->pm3DerivedParameterRho[2] = 0.5/0.7647513703; this->pm3ParameterK[0] = 0.050107 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[1] = 0.050733 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[2] = 0.0; this->pm3ParameterK[3] = 0.0; this->pm3ParameterL[0] = 6.003165 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[1] = 6.002979 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[2] = 0.00; this->pm3ParameterL[3] = 0.00; this->pm3ParameterM[0] = 1.642214 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[1] = 0.892488 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[2] = 0.00; this->pm3ParameterM[3] = 0.00; this->pm3Gss = 11.200708 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp = 10.796292 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gsp = 10.265027 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp2 = 9.042566 * Parameters::GetInstance()->GetEV2AU(); this->pm3Hsp = 2.290980 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralS = -48.241241 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralP = -36.461256 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgOrbitalExponentS = 1.567864; this->pm3PddgOrbitalExponentP = 1.846659; this->pm3PddgBondingParameterS = -11.952818 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgBondingParameterP = -9.922411 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgAlpha = 2.725772 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgDerivedParameterD[0] = 0.0; this->pm3PddgDerivedParameterD[1] = 0.831413; this->pm3PddgDerivedParameterD[2] = 0.663222; this->pm3PddgDerivedParameterRho[0] = 1.214657; this->pm3PddgDerivedParameterRho[1] = 0.848467; this->pm3PddgDerivedParameterRho[2] = 0.652785; this->pm3PddgParameterK[0] = 0.048906 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[1] = 0.047697 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[2] = 0.0; this->pm3PddgParameterK[3] = 0.0; this->pm3PddgParameterL[0] = 5.765340 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[1] = 5.973721 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[2] = 0.00; this->pm3PddgParameterL[3] = 0.00; this->pm3PddgParameterM[0] = 1.682232 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[1] = 0.894406 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[2] = 0.00; this->pm3PddgParameterM[3] = 0.00; this->pm3PddgParameterPa[0] =-0.000743 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterPa[1] = 0.000985 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterDa[0] = 0.836915 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterDa[1] = 1.585236 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DCoreintegralS = -47.275431 * Parameters::GetInstance()->GetEV2AU(); this->pm3DCoreintegralP = -36.268916 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterS = -11.941466 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterP = -9.819760 * Parameters::GetInstance()->GetEV2AU(); this->pm3DAlpha = 2.721152 / Parameters::GetInstance()->GetAngstrom2AU(); } } molds/src/base/atoms/Catom.h0000644000175000017500000000307512255563414014330 0ustar mbamba//************************************************************************// // 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_CATOM #define INCLUDED_CATOM namespace MolDS_base_atoms{ class Catom : public Atom { public: Catom(int index); private: Catom(); void SetAtomicParameters(); }; } #endif molds/src/base/atoms/Satom.cpp0000644000175000017500000003701312255563414014702 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" #include"Satom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Satom::Satom(int index) : Atom(index){ this->SetAtomicParameters(); } void Satom::SetAtomicParameters(){ this->atomType = S; this->atomicMass = 32.066*Parameters::GetInstance()->GetGMolin2AU(); this->coreCharge = 6.0; this->numberValenceElectrons = 6; this->valenceShellType = m; this->valence.push_back(s); this->valence.push_back(py); this->valence.push_back(pz); this->valence.push_back(px); if(Parameters::GetInstance()->GetCurrentTheory() == CNDO2 || Parameters::GetInstance()->GetCurrentTheory() == INDO){ this->valence.push_back(dxy); this->valence.push_back(dyz); this->valence.push_back(dzz); this->valence.push_back(dzx); this->valence.push_back(dxxyy); } for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } this->vdWCoefficient = 10.3*Parameters::GetInstance()->GetJ2AU() *pow(Parameters::GetInstance()->GetNm2AU(),6.0) /Parameters::GetInstance()->GetAvogadro(); this->vdWRadii = 1.870*Parameters::GetInstance()->GetAngstrom2AU(); this->bondingParameter = -18.150*Parameters::GetInstance()->GetEV2AU(); this->imuAmuS = 17.650*Parameters::GetInstance()->GetEV2AU(); this->imuAmuP = 6.989*Parameters::GetInstance()->GetEV2AU(); this->imuAmuD = 0.713*Parameters::GetInstance()->GetEV2AU(); this->effectiveNuclearChargeK = 15.70; this->effectiveNuclearChargeL = 11.85; if(Parameters::GetInstance()->GetCurrentTheory() == ZINDOS){ this->effectiveNuclearChargeMsp = 1.925*3.0; this->effectiveNuclearChargeMd = 1.731*3.0; } else{ this->effectiveNuclearChargeMsp = 5.45; this->effectiveNuclearChargeMd = 5.45; } this->indoG1 = 0.267708; this->indoF2 = 0.17372; this->indoF0CoefficientS = 0.0; this->indoF0CoefficientP = 0.0; this->indoG1CoefficientS = 0.0; this->indoG1CoefficientP = 0.0; this->indoF2CoefficientS = 0.0; this->indoF2CoefficientP = 0.0; // ORCA parameter 2.8 set // see "ORCA 2.8"( http://www.thch.uni-bonn.de/tc/orca/ ). this->zindoBondingParameterS = -15.0*Parameters::GetInstance()->GetEV2AU(); this->zindoBondingParameterD = 0.0*Parameters::GetInstance()->GetEV2AU(); this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU(); this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 3.0756 * Parameters::GetInstance()->GetEV2AU(); this->zindoF2pp = 4.5377 * Parameters::GetInstance()->GetEV2AU(); this->zindoG2sd = 0.0; this->zindoG1pd = 0.0; this->zindoF2pd = 0.0; this->zindoG3pd = 0.0; this->zindoF2dd = 0.0; this->zindoF4dd = 0.0; // end (ORCA 2.8 parameter set) /* // Parameter set in [HKLWNZ_1982] // Take care that F0s are not included in this paper. // So, these parameters may be used as ones in [GD_1972] this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU(); this->zindoBondingParameterD = 4.0*Parameters::GetInstance()->GetEV2AU(); this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972] this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 3.10 * Parameters::GetInstance()->GetEV2AU(); this->zindoF2pp = 4.57 * Parameters::GetInstance()->GetEV2AU(); this->zindoG2sd = 3.25 * Parameters::GetInstance()->GetEV2AU(); this->zindoG1pd = 4.31 * Parameters::GetInstance()->GetEV2AU(); this->zindoF2pd = 3.45 * Parameters::GetInstance()->GetEV2AU(); this->zindoG3pd = 2.57 * Parameters::GetInstance()->GetEV2AU(); this->zindoF2dd = 3.55 * Parameters::GetInstance()->GetEV2AU(); this->zindoF4dd = 2.31 * Parameters::GetInstance()->GetEV2AU(); // end(Parameter set in [HKLWNZ_1982]) */ /* // Parameter set in [BZ_1979] // Take care that F0s and bondingParameters are not included in this paper. // So, parameters for those in [HKLWNZ_1982] and [GD_1972] may be used. // Furthermore, this parameter set are not suitable for spectroscopy. this->zindoBondingParameterS = -14.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982] this->zindoBondingParameterD = 4.0*Parameters::GetInstance()->GetEV2AU(); // from [HKLWNZ_1982] this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU(); // from [GD_1972] this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU(); this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU(); this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU(); this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU(); this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU(); // end(Parameter set in [BZ_1979]) */ this->zindoL = 2; this->zindoM = 4; this->zindoN = 0; this->zindoIonPotS = 21.11 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotP = 12.39 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotD = 4.11 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralS = -72.242281 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralP = -56.973207 * Parameters::GetInstance()->GetEV2AU(); this->mndoOrbitalExponentS = 2.312962; this->mndoOrbitalExponentP = 2.009146; this->mndoBondingParameterS = -10.761670 * Parameters::GetInstance()->GetEV2AU(); this->mndoBondingParameterP = -10.108433 * Parameters::GetInstance()->GetEV2AU(); this->mndoAlpha = 2.478026 / Parameters::GetInstance()->GetAngstrom2AU(); this->mndoElecEnergyAtom = -226.01239 * Parameters::GetInstance()->GetEV2AU(); this->mndoHeatsFormAtom = 66.40 * Parameters::GetInstance()->GetKcalMolin2AU(); this->mndoGss = 12.88 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp = 9.90 * Parameters::GetInstance()->GetEV2AU(); this->mndoGsp = 11.26 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp2 = 8.83 * Parameters::GetInstance()->GetEV2AU(); this->mndoHsp = 2.26 * Parameters::GetInstance()->GetEV2AU(); this->mndoDerivedParameterD[0] = 0.0; this->mndoDerivedParameterD[1] = 0.9189935137; this->mndoDerivedParameterD[2] = 0.8328513971; this->mndoDerivedParameterRho[0] = 0.5/0.4733275064; this->mndoDerivedParameterRho[1] = 0.5/0.5544352823; this->mndoDerivedParameterRho[2] = 0.5/0.5585137839; this->am1CoreintegralS = -56.694056 * Parameters::GetInstance()->GetEV2AU(); this->am1CoreintegralP = -48.717049 * Parameters::GetInstance()->GetEV2AU(); this->am1OrbitalExponentS = 2.366515; this->am1OrbitalExponentP = 1.667263; this->am1BondingParameterS = -3.920566 * Parameters::GetInstance()->GetEV2AU(); this->am1BondingParameterP = -7.905278 * Parameters::GetInstance()->GetEV2AU(); this->am1Alpha = 2.461648 / Parameters::GetInstance()->GetAngstrom2AU(); this->am1Gss = 11.786329 * Parameters::GetInstance()->GetEV2AU(); this->am1Gpp = 10.039308 * Parameters::GetInstance()->GetEV2AU(); this->am1Gsp = 8.663127 * Parameters::GetInstance()->GetEV2AU(); this->am1Gpp2 = 7.781688 * Parameters::GetInstance()->GetEV2AU(); this->am1Hsp = 2.532137 * Parameters::GetInstance()->GetEV2AU(); this->am1DerivedParameterD[0] = 0.0; this->am1DerivedParameterD[1] = 0.9004264562; this->am1DerivedParameterD[2] = 1.0036329320; this->am1DerivedParameterRho[0] = 0.5/0.4331361580; this->am1DerivedParameterRho[1] = 0.5/0.5906953135; this->am1DerivedParameterRho[2] = 0.5/0.6454793983; this->am1ParameterK[0] =-0.509195 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[1] =-0.011863 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[2] = 0.012334 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[3] = 0.00 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterL[0] = 4.593691 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[1] = 5.865731 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[2] = 13.557336 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[3] = 0.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterM[0] = 0.770665 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[1] = 1.503313 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[2] = 2.009173 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[3] = 0.00 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1DCoreintegralS = -57.235044 * Parameters::GetInstance()->GetEV2AU(); this->am1DCoreintegralP = -48.307513 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterS = -3.311308 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterP = -7.256468 * Parameters::GetInstance()->GetEV2AU(); this->am1DAlpha = 2.309315 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3CoreintegralS = -49.895371 * Parameters::GetInstance()->GetEV2AU(); this->pm3CoreintegralP = -44.392583 * Parameters::GetInstance()->GetEV2AU(); this->pm3OrbitalExponentS = 1.891185; this->pm3OrbitalExponentP = 1.658972; this->pm3BondingParameterS = -8.827465 * Parameters::GetInstance()->GetEV2AU(); this->pm3BondingParameterP = -8.091415 * Parameters::GetInstance()->GetEV2AU(); this->pm3Alpha = 2.269706 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DerivedParameterD[0] = 0.0; this->pm3DerivedParameterD[1] = 1.1214312500; this->pm3DerivedParameterD[2] = 1.0086487614; this->pm3DerivedParameterRho[0] = 0.5/0.3294428165; this->pm3DerivedParameterRho[1] = 0.5/0.6678906502; this->pm3DerivedParameterRho[2] = 0.5/0.6137333700; this->pm3ParameterK[0] = -0.399191 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[1] = -0.054899 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[2] = 0.0; this->pm3ParameterK[3] = 0.0; this->pm3ParameterL[0] = 6.000669 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[1] = 6.001845 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[2] = 0.00; this->pm3ParameterL[3] = 0.00; this->pm3ParameterM[0] = 0.962123 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[1] = 1.579944 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[2] = 0.00; this->pm3ParameterM[3] = 0.00; this->pm3Gss = 8.964667 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp = 9.968164 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gsp = 6.785936 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp2 = 7.970247 * Parameters::GetInstance()->GetEV2AU(); this->pm3Hsp = 4.041836 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralS = -43.906366 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralP = -43.461348 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgOrbitalExponentS = 1.012002; this->pm3PddgOrbitalExponentP = 1.876999; this->pm3PddgBondingParameterS = -2.953912 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgBondingParameterP = -8.507779 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgAlpha = 2.539751 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgDerivedParameterD[0] = 0.0; this->pm3PddgDerivedParameterD[1] = 1.006989; this->pm3PddgDerivedParameterD[2] = 0.891487; this->pm3PddgDerivedParameterRho[0] = 1.517625; this->pm3PddgDerivedParameterRho[1] = 0.711672; this->pm3PddgDerivedParameterRho[2] = 0.754336; this->pm3PddgParameterK[0] =-0.330692 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[1] = 0.024171 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[2] = 0.0; this->pm3PddgParameterK[3] = 0.0; this->pm3PddgParameterL[0] = 6.000000 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[1] = 6.000000 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[2] = 0.00; this->pm3PddgParameterL[3] = 0.00; this->pm3PddgParameterM[0] = 0.823837 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[1] = 2.017756 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[2] = 0.00; this->pm3PddgParameterM[3] = 0.00; this->pm3PddgParameterPa[0] = 0.120434 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterPa[1] =-0.002663 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterDa[0] = 0.672870 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterDa[1] = 2.032340 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DCoreintegralS = -50.249536 * Parameters::GetInstance()->GetEV2AU(); this->pm3DCoreintegralP = -43.968965 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterS = -8.397415 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterP = -7.594232 * Parameters::GetInstance()->GetEV2AU(); this->pm3DAlpha = 2.234331 / Parameters::GetInstance()->GetAngstrom2AU(); } } molds/src/base/atoms/Satom.h0000644000175000017500000000307512255563414014350 0ustar mbamba//************************************************************************// // 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_SATOM #define INCLUDED_SATOM namespace MolDS_base_atoms{ class Satom : public Atom { public: Satom(int index); private: Satom(); void SetAtomicParameters(); }; } #endif molds/src/base/atoms/Liatom.cpp0000644000175000017500000000770612255563414015052 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" #include"Liatom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Liatom::Liatom(int index) : Atom(index){ this->SetAtomicParameters(); } void Liatom::SetAtomicParameters(){ this->atomType = Li; this->atomicMass = 6.941*Parameters::GetInstance()->GetGMolin2AU(); this->coreCharge = 1.0; this->numberValenceElectrons = 1; this->valenceShellType = l; this->valence.push_back(s); this->valence.push_back(py); this->valence.push_back(pz); this->valence.push_back(px); for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } this->bondingParameter = -9.0*Parameters::GetInstance()->GetEV2AU(); this->imuAmuS = 3.106*Parameters::GetInstance()->GetEV2AU(); this->imuAmuP = 1.258*Parameters::GetInstance()->GetEV2AU(); this->imuAmuD = 0.0; this->effectiveNuclearChargeK = 2.7; this->effectiveNuclearChargeL = 1.3; this->effectiveNuclearChargeMsp = 0.0; this->effectiveNuclearChargeMd = 0.0; this->indoG1 = 0.092012; this->indoF2 = 0.049865; this->indoF0CoefficientS = 0.5; this->indoF0CoefficientP = 0.5; this->indoG1CoefficientS = 0.0; this->indoG1CoefficientP = -1.0/12.0; this->indoF2CoefficientS = 0.0; this->indoF2CoefficientP = 0.0; this->zindoBondingParameterS = 0.0; this->zindoBondingParameterD = 0.0; this->zindoF0ss = 0.0; this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 20194*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2pp = 10944*Parameters::GetInstance()->GetKayser2AU(); this->zindoG2sd = 0.0; this->zindoG1pd = 0.0; this->zindoF2pd = 0.0; this->zindoG3pd = 0.0; this->zindoF2dd = 0.0; this->zindoF4dd = 0.0; this->zindoL = 1; this->zindoM = 0; this->zindoN = 0; this->zindoIonPotS = 5.39 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotP = 3.54 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU(); } } molds/src/base/atoms/Natom.h0000644000175000017500000000307512255563414014343 0ustar mbamba//************************************************************************// // 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_NATOM #define INCLUDED_NATOM namespace MolDS_base_atoms{ class Natom : public Atom { public: Natom(int index); private: Natom(); void SetAtomicParameters(); }; } #endif molds/src/base/atoms/Natom.cpp0000644000175000017500000003174212255563414014700 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" #include"Natom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Natom::Natom(int index) : Atom(index){ this->SetAtomicParameters(); } void Natom::SetAtomicParameters(){ this->atomType = N; this->atomicMass = 14.00674*Parameters::GetInstance()->GetGMolin2AU(); this->coreCharge = 5.0; this->numberValenceElectrons = 5; this->valenceShellType = l; this->valence.push_back(s); this->valence.push_back(py); this->valence.push_back(pz); this->valence.push_back(px); for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } this->vdWCoefficient = 1.11*Parameters::GetInstance()->GetJ2AU() *pow(Parameters::GetInstance()->GetNm2AU(),6.0) /Parameters::GetInstance()->GetAvogadro(); this->vdWRadii = 1.550*Parameters::GetInstance()->GetAngstrom2AU(); this->bondingParameter = -25.0*Parameters::GetInstance()->GetEV2AU(); this->imuAmuS = 19.316*Parameters::GetInstance()->GetEV2AU(); this->imuAmuP = 7.275*Parameters::GetInstance()->GetEV2AU(); this->imuAmuD = 0.0; this->effectiveNuclearChargeK = 6.7; this->effectiveNuclearChargeL = 3.90; this->effectiveNuclearChargeMsp = 0.0; this->effectiveNuclearChargeMd = 0.0; this->indoG1 = 0.346029; this->indoF2 = 0.219055; this->indoF0CoefficientS = (this->coreCharge - 0.5); this->indoF0CoefficientP = (this->coreCharge - 0.5); this->indoG1CoefficientS = -1.0*(this->coreCharge - 1.5)/6.0; this->indoG1CoefficientP = -1.0/3.0; this->indoF2CoefficientS = 0.0; this->indoF2CoefficientP = -2.0*(this->coreCharge - 2.5)/25.0; this->zindoBondingParameterS = -26.0*Parameters::GetInstance()->GetEV2AU(); this->zindoBondingParameterD = 0.0; this->zindoF0ss = 12.01 * Parameters::GetInstance()->GetEV2AU(); this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 72255*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2pp = 52100*Parameters::GetInstance()->GetKayser2AU(); this->zindoG2sd = 0.0; this->zindoG1pd = 0.0; this->zindoF2pd = 0.0; this->zindoG3pd = 0.0; this->zindoF2dd = 0.0; this->zindoF4dd = 0.0; this->zindoL = 2; this->zindoM = 3; this->zindoN = 0; this->zindoIonPotS = 25.69 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotP = 14.05 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralS = -71.932122 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralP = -57.172319 * Parameters::GetInstance()->GetEV2AU(); this->mndoOrbitalExponentS = 2.255614; this->mndoOrbitalExponentP = 2.255614; this->mndoBondingParameterS = -20.495758 * Parameters::GetInstance()->GetEV2AU(); this->mndoBondingParameterP = -20.495758 * Parameters::GetInstance()->GetEV2AU(); this->mndoAlpha = 2.861342 / Parameters::GetInstance()->GetAngstrom2AU(); this->mndoElecEnergyAtom = -202.581201 * Parameters::GetInstance()->GetEV2AU(); this->mndoHeatsFormAtom = 113.00 * Parameters::GetInstance()->GetKcalMolin2AU(); this->mndoGss = 13.59 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp = 12.98 * Parameters::GetInstance()->GetEV2AU(); this->mndoGsp = 12.66 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp2 = 11.59 * Parameters::GetInstance()->GetEV2AU(); this->mndoHsp = 3.14 * Parameters::GetInstance()->GetEV2AU(); this->mndoDerivedParameterD[0] = 0.0; this->mndoDerivedParameterD[1] = 0.6399036683; this->mndoDerivedParameterD[2] = 0.5429762678; this->mndoDerivedParameterRho[0] = 0.5/0.4994193177; this->mndoDerivedParameterRho[1] = 0.5/0.7843433156; this->mndoDerivedParameterRho[2] = 0.5/0.8126295047; //this->mndoDerivedParameterD[0] = 0.0; //this->mndoDerivedParameterD[1] = 0.338616 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterD[2] = 0.287325 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[0] = 0.529751 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[1] = 0.337322 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[2] = 0.324853 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1CoreintegralS = -71.860000 * Parameters::GetInstance()->GetEV2AU(); this->am1CoreintegralP = -57.167581 * Parameters::GetInstance()->GetEV2AU(); this->am1OrbitalExponentS = 2.315410; this->am1OrbitalExponentP = 2.157940; this->am1BondingParameterS = -20.299110 * Parameters::GetInstance()->GetEV2AU(); this->am1BondingParameterP = -18.238666 * Parameters::GetInstance()->GetEV2AU(); this->am1Alpha = 2.947286 / Parameters::GetInstance()->GetAngstrom2AU(); this->am1Gss = this->mndoGss; this->am1Gpp = this->mndoGpp; this->am1Gsp = this->mndoGsp; this->am1Gpp2 = this->mndoGpp2; this->am1Hsp = this->mndoHsp; this->am1DerivedParameterD[0] = 0.0; this->am1DerivedParameterD[1] = 0.6433247425; this->am1DerivedParameterD[2] = 0.5675527917; this->am1DerivedParameterRho[0] = 0.5/0.4994193177; this->am1DerivedParameterRho[1] = 0.5/0.7820630445; this->am1DerivedParameterRho[2] = 0.5/0.7883351388; this->am1ParameterK[0] = 0.025251 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[1] = 0.028953 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[2] =-0.005806 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[3] = 0.00 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterL[0] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[1] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[2] = 2.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[3] = 0.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterM[0] = 1.50 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[1] = 2.10 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[2] = 2.40 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[3] = 0.00 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1DCoreintegralS = -71.997845 * Parameters::GetInstance()->GetEV2AU(); this->am1DCoreintegralP = -57.401718 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterS = -20.092408 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterP = -18.470679 * Parameters::GetInstance()->GetEV2AU(); this->am1DAlpha = 2.968737 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3CoreintegralS = -49.335672 * Parameters::GetInstance()->GetEV2AU(); this->pm3CoreintegralP = -47.509736 * Parameters::GetInstance()->GetEV2AU(); this->pm3OrbitalExponentS = 2.028094; this->pm3OrbitalExponentP = 2.313728; this->pm3BondingParameterS = -14.062521 * Parameters::GetInstance()->GetEV2AU(); this->pm3BondingParameterP = -20.043848 * Parameters::GetInstance()->GetEV2AU(); this->pm3Alpha = 2.830545 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DerivedParameterD[0] = 0.0; this->pm3DerivedParameterD[1] = 0.6577005762; this->pm3DerivedParameterD[2] = 0.5293383109; this->pm3DerivedParameterRho[0] = 0.5/0.4374893746; this->pm3DerivedParameterRho[1] = 0.5/0.5030877737; this->pm3DerivedParameterRho[2] = 0.5/0.7364801616; this->pm3ParameterK[0] = 1.501674 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[1] =-1.505772 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[2] = 0.0; this->pm3ParameterK[3] = 0.0; this->pm3ParameterL[0] = 5.901148 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[1] = 6.004658 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[2] = 0.00; this->pm3ParameterL[3] = 0.00; this->pm3ParameterM[0] = 1.710740 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[1] = 1.716149 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[2] = 0.00; this->pm3ParameterM[3] = 0.00; this->pm3Gss = 11.904787 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp = 11.754672 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gsp = 7.348565 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp2 = 10.807277 * Parameters::GetInstance()->GetEV2AU(); this->pm3Hsp = 1.136713 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralS = -49.454546 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralP = -47.757406 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgOrbitalExponentS = 2.035807; this->pm3PddgOrbitalExponentP = 2.324327; this->pm3PddgBondingParameterS = -14.117230 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgBondingParameterP = -19.938509 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgAlpha = 2.849124 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgDerivedParameterD[0] = 0.0; this->pm3PddgDerivedParameterD[1] = 0.654855; this->pm3PddgDerivedParameterD[2] = 0.526924; this->pm3PddgDerivedParameterRho[0] = 1.142818; this->pm3PddgDerivedParameterRho[1] = 0.991235; this->pm3PddgDerivedParameterRho[2] = 0.676704; this->pm3PddgParameterK[0] = 1.513320 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[1] =-1.511892 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[2] = 0.0; this->pm3PddgParameterK[3] = 0.0; this->pm3PddgParameterL[0] = 5.904394 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[1] = 6.030014 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[2] = 0.00; this->pm3PddgParameterL[3] = 0.00; this->pm3PddgParameterM[0] = 1.728376 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[1] = 1.734108 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[2] = 0.00; this->pm3PddgParameterM[3] = 0.00; this->pm3PddgParameterPa[0] =-0.003160 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterPa[1] = 0.012501 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterDa[0] = 1.004172 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterDa[1] = 1.516336 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DCoreintegralS = -49.348460 * Parameters::GetInstance()->GetEV2AU(); this->pm3DCoreintegralP = -47.543768 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterS = -14.068411 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterP = -20.039292 * Parameters::GetInstance()->GetEV2AU(); this->pm3DAlpha = 3.060404 / Parameters::GetInstance()->GetAngstrom2AU(); } } molds/src/base/atoms/Hatom.cpp0000644000175000017500000002700012255563414014662 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" #include"Hatom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Hatom::Hatom(int index) : Atom(index){ this->SetAtomicParameters(); } void Hatom::SetAtomicParameters(){ this->atomType = H; this->atomicMass = 1.00794*Parameters::GetInstance()->GetGMolin2AU(); this->coreCharge = 1.0; this->numberValenceElectrons = 1; this->valenceShellType = k; this->valence.push_back(s); for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } this->vdWCoefficient = 0.16*Parameters::GetInstance()->GetJ2AU() *pow(Parameters::GetInstance()->GetNm2AU(),6.0) /Parameters::GetInstance()->GetAvogadro(); this->vdWRadii = 1.110*Parameters::GetInstance()->GetAngstrom2AU(); this->bondingParameter = -9.0*Parameters::GetInstance()->GetEV2AU(); this->imuAmuS = 7.176*Parameters::GetInstance()->GetEV2AU(); this->imuAmuP = 0.0; this->imuAmuD = 0.0; this->effectiveNuclearChargeK = 1.2; // see P78 in J. A. Pople book this->effectiveNuclearChargeL = 0.0; this->effectiveNuclearChargeMsp = 0.0; this->effectiveNuclearChargeMd = 0.0; this->indoG1 = 0.0; this->indoF2 = 0.0; this->indoF0CoefficientS = 0.5; this->indoF0CoefficientP = 0.0; this->indoG1CoefficientS = 0.0; this->indoG1CoefficientP = 0.0; this->indoF2CoefficientS = 0.0; this->indoF2CoefficientP = 0.0; this->zindoBondingParameterS = -12.0*Parameters::GetInstance()->GetEV2AU(); this->zindoBondingParameterD = 0.0; this->zindoF0ss = 12.85 * Parameters::GetInstance()->GetEV2AU(); this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 0.0; this->zindoF2pp = 0.0; this->zindoG2sd = 0.0; this->zindoG1pd = 0.0; this->zindoF2pd = 0.0; this->zindoG3pd = 0.0; this->zindoF2dd = 0.0; this->zindoF4dd = 0.0; this->zindoL = 1; this->zindoM = 0; this->zindoN = 0; this->zindoIonPotS = 13.06 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotP = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralS = -11.906276 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralP = 0.0; this->mndoOrbitalExponentS = 1.331967; this->mndoOrbitalExponentP = 0.0; this->mndoBondingParameterS = -6.989064 * Parameters::GetInstance()->GetEV2AU(); this->mndoBondingParameterP = 0.0; this->mndoAlpha = 2.544134 / Parameters::GetInstance()->GetAngstrom2AU(); this->mndoElecEnergyAtom = -11.906276 * Parameters::GetInstance()->GetEV2AU(); this->mndoHeatsFormAtom = 52.102 * Parameters::GetInstance()->GetKcalMolin2AU(); this->mndoGss = 12.848 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoGsp = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp2 = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoHsp = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoDerivedParameterD[0] = 0.0; this->mndoDerivedParameterD[1] = 0.0; this->mndoDerivedParameterD[2] = 0.0; this->mndoDerivedParameterRho[0] = 0.5/0.4721515374; //this->mndoDerivedParameterRho[0] = 0.560345 * Parameters::GetInstance()->GetAngstrom2AU(); this->mndoDerivedParameterRho[1] = 0.0; this->mndoDerivedParameterRho[2] = 0.0; this->am1CoreintegralS = -11.396427 * Parameters::GetInstance()->GetEV2AU(); this->am1CoreintegralP = 0.0; this->am1OrbitalExponentS = 1.188078; this->am1OrbitalExponentP = 0.0; this->am1BondingParameterS = -6.173787 * Parameters::GetInstance()->GetEV2AU(); this->am1BondingParameterP = 0.0; this->am1Alpha = 2.882324 / Parameters::GetInstance()->GetAngstrom2AU(); this->am1Gss = this->mndoGss; this->am1Gpp = this->mndoGpp; this->am1Gsp = this->mndoGsp; this->am1Gpp2 = this->mndoGpp2; this->am1Hsp = this->mndoHsp; this->am1DerivedParameterD[0] = 0.0; this->am1DerivedParameterD[1] = 0.0; this->am1DerivedParameterD[2] = 0.0; this->am1DerivedParameterRho[0] = 0.5/0.4721515374; this->am1DerivedParameterRho[1] = 0.0; this->am1DerivedParameterRho[2] = 0.0; this->am1ParameterK[0] = 0.122796 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[1] = 0.005090 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[2] =-0.018336 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[3] = 0.000000 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterL[0] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[1] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[2] = 2.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[3] = 0.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterM[0] = 1.20 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[1] = 1.80 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[2] = 2.10 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[3] = 0.00 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1DCoreintegralS = -11.223791 * Parameters::GetInstance()->GetEV2AU(); this->am1DCoreintegralP = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterS = -6.376265 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterP = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->am1DAlpha = 3.577756 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3CoreintegralS = -13.073321 * Parameters::GetInstance()->GetEV2AU(); this->pm3CoreintegralP = 0.0; this->pm3OrbitalExponentS = 0.967807; this->pm3OrbitalExponentP = 0.0; this->pm3BondingParameterS = -5.626512 * Parameters::GetInstance()->GetEV2AU(); this->pm3BondingParameterP = 0.0; this->pm3Alpha = 3.356386 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DerivedParameterD[0] = 0.0; this->pm3DerivedParameterD[1] = 0.0; this->pm3DerivedParameterD[2] = 0.0; this->pm3DerivedParameterRho[0] = 0.5/0.5436727936; this->pm3DerivedParameterRho[1] = 0.0; this->pm3DerivedParameterRho[2] = 0.0; this->pm3ParameterK[0] = 1.128750 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[1] =-1.060329 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[2] = 0.0; this->pm3ParameterK[3] = 0.0; this->pm3ParameterL[0] = 5.096282 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[1] = 6.003788 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[2] = 0.00; this->pm3ParameterL[3] = 0.00; this->pm3ParameterM[0] = 1.537465 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[1] = 1.570189 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[2] = 0.00; this->pm3ParameterM[3] = 0.00; this->pm3Gss = 14.794208 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp = 0.0; this->pm3Gsp = 0.0; this->pm3Gpp2 = 0.0; this->pm3Hsp = 0.0; this->pm3PddgCoreintegralS = -12.893272 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralP = 0.0; this->pm3PddgOrbitalExponentS = 0.972786; this->pm3PddgOrbitalExponentP = 0.0; this->pm3PddgBondingParameterS = -6.152654 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgBondingParameterP = 0.0; this->pm3PddgAlpha = 3.381686 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgDerivedParameterD[0] = 0.0; this->pm3PddgDerivedParameterD[1] = 0.0; this->pm3PddgDerivedParameterD[2] = 0.0; this->pm3PddgDerivedParameterRho[0] = 0.919616; this->pm3PddgDerivedParameterRho[1] = 0.0; this->pm3PddgDerivedParameterRho[2] = 0.0; this->pm3PddgParameterK[0] = 1.122244 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[1] =-1.069737 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[2] = 0.0; this->pm3PddgParameterK[3] = 0.0; this->pm3PddgParameterL[0] = 4.707790 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[1] = 5.857995 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[2] = 0.00; this->pm3PddgParameterL[3] = 0.00; this->pm3PddgParameterM[0] = 1.547099 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[1] = 1.567893 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[2] = 0.00; this->pm3PddgParameterM[3] = 0.00; this->pm3PddgParameterPa[0] = 0.057193 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterPa[1] =-0.034823 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterDa[0] = 0.663395 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterDa[1] = 1.081901 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DCoreintegralS = -13.054076 * Parameters::GetInstance()->GetEV2AU(); this->pm3DCoreintegralP = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterS = -5.628901 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterP = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->pm3DAlpha = 3.417532 / Parameters::GetInstance()->GetAngstrom2AU(); } } molds/src/base/atoms/Hatom.h0000644000175000017500000000307712255563414014337 0ustar mbamba//************************************************************************// // 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_HATOM #define INCLUDED_HATOM namespace MolDS_base_atoms{ class Hatom : public Atom { public: Hatom(int index); private: Hatom(); void SetAtomicParameters(); }; } #endif molds/src/base/atoms/mm/0000755000175000017500000000000012255563414013520 5ustar mbambamolds/src/base/atoms/mm/EnvironmentalPointCharge.h0000644000175000017500000000326512255563414020644 0ustar mbamba//************************************************************************// // 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_ENVIRONMENTAL_POINT_CHARGE #define INCLUDED_ENVIRONMENTAL_POINT_CHARGE namespace MolDS_base_atoms_mm{ class EnvironmentalPointCharge : public MolDS_base_atoms::Atom { public: EnvironmentalPointCharge(int index); private: EnvironmentalPointCharge(); void SetAtomicParameters(); }; } #endif molds/src/base/atoms/mm/EnvironmentalPointCharge.cpp0000644000175000017500000000453412255563414021177 0ustar mbamba//************************************************************************// // 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"../../Enums.h" #include"../../Uncopyable.h" #include"../../PrintController.h" #include"../../MolDSException.h" #include"../../MallocerFreer.h" #include"../../../mpi/MpiInt.h" #include"../../../mpi/MpiProcess.h" #include"../../EularAngle.h" #include"../../Parameters.h" #include"../../RealSphericalHarmonicsIndex.h" #include"../Atom.h" #include"EnvironmentalPointCharge.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms_mm{ EnvironmentalPointCharge::EnvironmentalPointCharge(int index) : MolDS_base_atoms::Atom(index){ this->SetAtomicParameters(); } void EnvironmentalPointCharge::SetAtomicParameters(){ this->atomType = EPC; this->valence.push_back(s); for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } } } molds/src/base/atoms/Oatom.cpp0000644000175000017500000003175312255563414014703 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" #include"Oatom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Oatom::Oatom(int index) : Atom(index){ this->SetAtomicParameters(); } void Oatom::SetAtomicParameters(){ this->atomType = O; this->atomicMass = 15.9994*Parameters::GetInstance()->GetGMolin2AU(); this->coreCharge = 6.0; this->numberValenceElectrons = 6; this->valenceShellType = l; this->valence.push_back(s); this->valence.push_back(py); this->valence.push_back(pz); this->valence.push_back(px); for(int i=0; ivalence.size();i++){ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i])); } this->vdWCoefficient = 0.70*Parameters::GetInstance()->GetJ2AU() *pow(Parameters::GetInstance()->GetNm2AU(),6.0) /Parameters::GetInstance()->GetAvogadro(); this->vdWRadii = 1.490*Parameters::GetInstance()->GetAngstrom2AU(); this->bondingParameter = -31.0*Parameters::GetInstance()->GetEV2AU(); this->imuAmuS = 25.390*Parameters::GetInstance()->GetEV2AU(); this->imuAmuP = 9.111*Parameters::GetInstance()->GetEV2AU(); this->imuAmuD = 0.0; this->effectiveNuclearChargeK = 7.70; this->effectiveNuclearChargeL = 4.55; this->effectiveNuclearChargeMsp = 0.0; this->effectiveNuclearChargeMd = 0.0; this->indoG1 = 0.346029; this->indoF2 = 0.219055; this->indoF0CoefficientS = (this->coreCharge - 0.5); this->indoF0CoefficientP = (this->coreCharge - 0.5); this->indoG1CoefficientS = -1.0*(this->coreCharge - 1.5)/6.0; this->indoG1CoefficientP = -1.0/3.0; this->indoF2CoefficientS = 0.0; this->indoF2CoefficientP = -2.0*(this->coreCharge - 2.5)/25.0; this->zindoBondingParameterS = -34.0*Parameters::GetInstance()->GetEV2AU(); this->zindoBondingParameterD = 0.0; this->zindoF0ss = 13.00 * Parameters::GetInstance()->GetEV2AU(); this->zindoF0sd = 0.0; this->zindoF0dd = 0.0; this->zindoG1sp = 95298*Parameters::GetInstance()->GetKayser2AU(); this->zindoF2pp = 55675*Parameters::GetInstance()->GetKayser2AU(); this->zindoG2sd = 0.0; this->zindoG1pd = 0.0; this->zindoF2pd = 0.0; this->zindoG3pd = 0.0; this->zindoF2dd = 0.0; this->zindoF4dd = 0.0; this->zindoL = 2; this->zindoM = 4; this->zindoN = 0; this->zindoIonPotS = 32.90 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotP = 17.28 * Parameters::GetInstance()->GetEV2AU(); this->zindoIonPotD = 0.0 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralS = -99.64309 * Parameters::GetInstance()->GetEV2AU(); this->mndoCoreintegralP = -77.797472 * Parameters::GetInstance()->GetEV2AU(); this->mndoOrbitalExponentS = 2.699905; this->mndoOrbitalExponentP = 2.699905; this->mndoBondingParameterS = -32.688082 * Parameters::GetInstance()->GetEV2AU(); this->mndoBondingParameterP = -32.688082 * Parameters::GetInstance()->GetEV2AU(); this->mndoAlpha = 3.160604 / Parameters::GetInstance()->GetAngstrom2AU(); this->mndoElecEnergyAtom = -317.868506 * Parameters::GetInstance()->GetEV2AU(); this->mndoHeatsFormAtom = 59.559 * Parameters::GetInstance()->GetKcalMolin2AU(); this->mndoGss = 15.42 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp = 14.52 * Parameters::GetInstance()->GetEV2AU(); this->mndoGsp = 14.48 * Parameters::GetInstance()->GetEV2AU(); this->mndoGpp2 = 12.98 * Parameters::GetInstance()->GetEV2AU(); this->mndoHsp = 3.94 * Parameters::GetInstance()->GetEV2AU(); this->mndoDerivedParameterD[0] = 0.0; this->mndoDerivedParameterD[1] = 0.5346023927; this->mndoDerivedParameterD[2] = 0.4536251725; this->mndoDerivedParameterRho[0] = 0.5/0.5666700426; this->mndoDerivedParameterRho[1] = 0.5/0.9592303457; this->mndoDerivedParameterRho[2] = 0.5/0.9495760934; //this->mndoDerivedParameterD[0] = 0.0; //this->mndoDerivedParameterD[1] = 0.282894 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterD[2] = 0.240043 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[0] = 0.466882 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[1] = 0.275822 * Parameters::GetInstance()->GetAngstrom2AU(); //this->mndoDerivedParameterRho[2] = 0.278628 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1CoreintegralS = -97.830000 * Parameters::GetInstance()->GetEV2AU(); this->am1CoreintegralP = -78.262380 * Parameters::GetInstance()->GetEV2AU(); this->am1OrbitalExponentS = 3.108032; this->am1OrbitalExponentP = 2.524039; this->am1BondingParameterS = -29.272773 * Parameters::GetInstance()->GetEV2AU(); this->am1BondingParameterP = -29.272773 * Parameters::GetInstance()->GetEV2AU(); this->am1Alpha = 4.455371 / Parameters::GetInstance()->GetAngstrom2AU(); this->am1Gss = this->mndoGss; this->am1Gpp = this->mndoGpp; this->am1Gsp = this->mndoGsp; this->am1Gpp2 = this->mndoGpp2; this->am1Hsp = this->mndoHsp; this->am1DerivedParameterD[0] = 0.0; this->am1DerivedParameterD[1] = 0.4988896404; this->am1DerivedParameterD[2] = 0.4852321503; this->am1DerivedParameterRho[0] = 0.5/0.5666700426; this->am1DerivedParameterRho[1] = 0.5/0.9960801167; this->am1DerivedParameterRho[2] = 0.5/0.9065055775; this->am1ParameterK[0] = 0.280962 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[1] = 0.081430 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[2] = 0.00 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterK[3] = 0.00 * Parameters::GetInstance()->GetEV2AU(); this->am1ParameterL[0] = 5.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[1] = 7.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[2] = 0.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterL[3] = 0.00 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->am1ParameterM[0] = 0.847918 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[1] = 1.445071 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[2] = 0.00 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1ParameterM[3] = 0.00 * Parameters::GetInstance()->GetAngstrom2AU(); this->am1DCoreintegralS = -97.610588 * Parameters::GetInstance()->GetEV2AU(); this->am1DCoreintegralP = -78.589700 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterS = -29.502481 * Parameters::GetInstance()->GetEV2AU(); this->am1DBondingParameterP = -29.495380 * Parameters::GetInstance()->GetEV2AU(); this->am1DAlpha = 4.633699 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3CoreintegralS = -86.993002 * Parameters::GetInstance()->GetEV2AU(); this->pm3CoreintegralP = -71.879580 * Parameters::GetInstance()->GetEV2AU(); this->pm3OrbitalExponentS = 3.796544; this->pm3OrbitalExponentP = 2.389402; this->pm3BondingParameterS = -45.202651 * Parameters::GetInstance()->GetEV2AU(); this->pm3BondingParameterP = -24.752515 * Parameters::GetInstance()->GetEV2AU(); this->pm3Alpha = 3.217102 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DerivedParameterD[0] = 0.0; this->pm3DerivedParameterD[1] = 0.4086173087; this->pm3DerivedParameterD[2] = 0.5125738036; this->pm3DerivedParameterRho[0] = 0.5/0.5790088969; this->pm3DerivedParameterRho[1] = 0.5/0.5299517372; this->pm3DerivedParameterRho[2] = 0.5/0.8179482975; this->pm3ParameterK[0] = -1.131128 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[1] = 1.137891 * Parameters::GetInstance()->GetEV2AU(); this->pm3ParameterK[2] = 0.0; this->pm3ParameterK[3] = 0.0; this->pm3ParameterL[0] = 6.002477 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[1] = 5.950512 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3ParameterL[2] = 0.00; this->pm3ParameterL[3] = 0.00; this->pm3ParameterM[0] = 1.607311 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[1] = 1.598395 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3ParameterM[2] = 0.00; this->pm3ParameterM[3] = 0.00; this->pm3Gss = 15.755760 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp = 13.654016 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gsp = 10.621160 * Parameters::GetInstance()->GetEV2AU(); this->pm3Gpp2 = 12.40609 * Parameters::GetInstance()->GetEV2AU(); this->pm3Hsp = 0.593883 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralS = -87.412505 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgCoreintegralP = -72.183070 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgOrbitalExponentS = 3.814565; this->pm3PddgOrbitalExponentP = 2.318011; this->pm3PddgBondingParameterS = -44.874553 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgBondingParameterP = -24.601939 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgAlpha = 3.225309 / Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgDerivedParameterD[0] = 0.0; this->pm3PddgDerivedParameterD[1] = 0.403741; this->pm3PddgDerivedParameterD[2] = 0.528360; this->pm3PddgDerivedParameterRho[0] = 0.863494; this->pm3PddgDerivedParameterRho[1] = 0.936266; this->pm3PddgDerivedParameterRho[2] = 0.624291; this->pm3PddgParameterK[0] =-1.138455 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[1] = 1.146007 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterK[2] = 0.0; this->pm3PddgParameterK[3] = 0.0; this->pm3PddgParameterL[0] = 6.000043 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[1] = 5.963494 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0); this->pm3PddgParameterL[2] = 0.00; this->pm3PddgParameterL[3] = 0.00; this->pm3PddgParameterM[0] = 1.622362 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[1] = 1.614788 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterM[2] = 0.00; this->pm3PddgParameterM[3] = 0.00; this->pm3PddgParameterPa[0] =-0.001000 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterPa[1] =-0.001522 * Parameters::GetInstance()->GetEV2AU(); this->pm3PddgParameterDa[0] = 1.360685 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3PddgParameterDa[1] = 1.366407 * Parameters::GetInstance()->GetAngstrom2AU(); this->pm3DCoreintegralS = -86.960302 * Parameters::GetInstance()->GetEV2AU(); this->pm3DCoreintegralP = -71.926845 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterS = -45.234302 * Parameters::GetInstance()->GetEV2AU(); this->pm3DBondingParameterP = -24.788037 * Parameters::GetInstance()->GetEV2AU(); this->pm3DAlpha = 3.387806 / Parameters::GetInstance()->GetAngstrom2AU(); } } molds/src/base/atoms/Atom.cpp0000644000175000017500000011501312255563414014514 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../MathUtilities.h" #include"../MallocerFreer.h" #include"../EularAngle.h" #include"../RealSphericalHarmonicsIndex.h" #include"Atom.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_atoms{ Atom::Atom(int index){ this->SetMessages(); this->xyz = NULL; this->pxyz = NULL; try{ MallocerFreer::GetInstance()->Malloc(&this->xyz, CartesianType_end); MallocerFreer::GetInstance()->Malloc(&this->pxyz, CartesianType_end); } catch(exception ex){ MallocerFreer::GetInstance()->Free(&this->xyz, CartesianType_end); MallocerFreer::GetInstance()->Free(&this->pxyz, CartesianType_end); throw MolDSException(ex.what()); } this->index = index; } Atom::~Atom(){ MallocerFreer::GetInstance()->Free(&this->xyz, CartesianType_end); MallocerFreer::GetInstance()->Free(&this->pxyz, CartesianType_end); int valenceSize = this->valence.size(); for(int i=0; irealSphericalHarmonicsIndeces[i]; } this->realSphericalHarmonicsIndeces.clear(); //this->OutputLog("atom deleted\n"); } void Atom::SetMessages(){ this->errorMessageOrbitalExponent = "Error in base_atoms::Atom::GetOrbitalExponent: Invalid shelltype or orbitalType.\n"; this->errorMessageCndo2CoreIntegral = "Error in base_atoms::Atom::GetCoreIntegral: Invalid orbitalType for Cndo2.\n"; this->errorMessageIndoCoreIntegral = "Error in base_atoms::Atom::GetCoreIntegral: Invalid orbitalType for INDO.\n"; this->errorMessageMndoCoreIntegral = "Error in base_atoms::Atom::GetMndoCoreINtegral: Invalid orbitalType for MNDO.\n"; this->errorMessageAm1CoreIntegral = "Error in base_atoms::Atom::GetAm1CoreINtegral: Invalid orbitalType for AM1.\n"; this->errorMessageAm1DCoreIntegral = "Error in base_atoms::Atom::GetAm1DCoreINtegral: Invalid orbitalType for AM1.\n"; this->errorMessagePm3CoreIntegral = "Error in base_atoms::Atom::GetPm3CoreINtegral: Invalid orbitalType for PM3.\n"; this->errorMessagePm3DCoreIntegral = "Error in base_atoms::Atom::GetPm3DCoreINtegral: Invalid orbitalType for PM3-D.\n"; this->errorMessagePm3PddgCoreIntegral = "Error in base_atoms::Atom::GetPm3PddgCoreINtegral: Invalid orbitalType for PM3/PDDG.\n"; this->errorMessageIonPot = "Error in base_atoms::Atom::GetZindoIonPot: Invalid orbitalType.\n"; this->errorMessageAtomType = "\tatom type = "; this->errorMessageOrbitalType = "\torbital type = "; this->errorMessageShellType = "\tshell type = "; this->errorMessageTheoryType = "\tTheory = "; this->errorMessageNumberValences = "\tnumber of valences = "; this->errorMessageValenceIndex = "\tvalenceIndex = "; this->errorMessageGetAtomicBasisValueBadValenceIndex = "Error in molds_atoms::Atom::GetAtomicBasisValue: Bad valenceIndex is set.\n"; this->errorMessageGetRealAngularPartAOBadValence = "Error in molds_atoms::Atom::GetRealAngularPartAO: Bad valence orbital is set.\n"; this->errorMessageEffectivPrincipalQuantumNumber = "Error in base::Atom::GetEffectivePrincipalQuantumNumber: invalid shelltype.\n"; this->errorMessageZindoCoreIntegral = "Error in base_atoms::Atom::GetZindoCoreINtegral: Invalid orbitalType.\n"; this->errorMessageGetOrbitalExponentBadTheory = "Erro in base_atoms::Atom::GetOrbitalExponent: Bad theory is set.\n"; this->errorMessageGetBondingParameterBadTheoryBadOrbital = "Error in base_atoms::Atom::GetBondingParameter: Bad Theory of bad orbital is set.\n"; this->errorMessageGetNddoDerivedParameterDBadMultipoleType = "Error in base_atoms::Atom::GetNddoDerivedParameterD: Bad multipole tyep for NDDO derived parameter D is set.\n"; this->errorMessageGetNddoDerivedParameterDBadTheory = "Error in base_atoms::Atom::GetNddoDerivedParameterD: Bad theory is set.\n"; this->errorMessageGetNddoAlphaBadTheory = "Error in base_atoms::Atom::GetNddoAlpha: Bad theory is set.\n"; this->errorMessageMultipoleType = "MultipoleType = "; this->errorMessageGetNddoDerivedParameterRhoBadMultipoleType = "Error in base_atoms::Atom::GetNddoDerivedParameterRho: Bad multipole type for parameter rho is set.\n"; this->errorMessageGetNddoDerivedParameterRhoBadTheory = "Error in base_atoms::Atom::GetNddoDerivedParameterRho: Bad thory is set.\n"; this->errorMessageGetNddoParameterKBadKIndex = "Error in base_atoms::Atom::GetNddoParameterK: Bad index for parameter K(kIndex). Only 0, 1, 2, and 3 are permitted.\n"; this->errorMessageGetNddoParameterKBadTheory = "Error in base_atoms::Atom::GetNddoParameterK: Bad theory is set.\n"; this->errorMessageKIndex = "kIndex = "; this->errorMessageGetNddoParameterLBadLIndex = "Error in base_atoms::Atom::GetNddoParameterL: Bad index for parameter L(lIndex). Only 0, 1, 2, and 3 are permitted.\n"; this->errorMessageGetNddoParameterLBadTheory = "Error in base_atoms::Atom::GetNddoParameterL: Bad theory is set.\n"; this->errorMessageLIndex = "lIndex = "; this->errorMessageGetNddoParameterMBadMIndex = "Error in base_atoms::Atom::GetNddoParameterM: Bad index for parameter M(mIndex). Only 0, 1, 2, and 3 are permitted.\n"; this->errorMessageGetNddoParameterMBadTheory = "Error in base_atoms::Atom::GetNddoParameterM: Bad theory is set.\n"; this->errorMessageMIndex = "mIndex = "; this->errorMessageGetNddoGssBadTheory = "Error in base_atoms::Atom::GetNddoGss: Bad theory is set.\n"; this->errorMessageGetNddoGppBadTheory = "Error in base_atoms::Atom::GetNddoGpp Bad theory is set.\n"; this->errorMessageGetNddoGspBadTheory = "Error in base_atoms::Atom::GetNddoGsp: Bad theory is set.\n"; this->errorMessageGetNddoGpp2BadTheory = "Error in base_atoms::Atom::GetNddoGpp2: Bad theory is set.\n"; this->errorMessageGetNddoHspBadTheory = "Error in base_atoms::Atom::GetNddoHsp: Bad theory is set.\n"; this->errorMessageGetNddoHppBadTheory = "Error in base_atoms::Atom::GetNddoHp: Bad theory is set.\n"; this->errorMessageGetPm3PddgParameterPaBadPaIndex = "Error in base_atoms::Atom::GetPm3PddgParameterPa: Bad index for parameter Pa(paIndex). Only 0, and 1 are permitted.\n"; this->errorMessagePaIndex = "paIndex = "; this->errorMessageGetPm3PddgParameterDaBadDaIndex = "Error in base_atoms::Atom::GetPm3PddgParameterDa: Bad index for parameter Da(daIndex). Only 0, and 1 are permitted.\n"; this->errorMessageDaIndex = "daIndex = "; this->errorMessageGetXyzCoordinatesNull = "Error in base_atoms::Atom::GetXyz: xyz is NULL\n"; this->errorMessageSetXyzCoordinatesNull = "Error in base_atoms::Atom::SetXyz: xyz is NULL\n"; this->errorMessageGetPxyzMomentaNull = "Error in base_atoms::Atom::GetPxyz: pxyz is NULL\n"; this->errorMessageSetPxyzMomentaNull = "Error in base_atoms::Atom::SetPxyz: pxyz is NULL\n"; } double* Atom::GetXyz() const{ #ifdef MOLDS_DBG if(this->xyz==NULL) throw MolDSException(this->errorMessageGetXyzCoordinatesNull); #endif return this->xyz; } double* Atom::GetPxyz() const{ #ifdef MOLDS_DBG if(this->pxyz==NULL) throw MolDSException(this->errorMessageGetPxyzMomentaNull); #endif return this->pxyz; } void Atom::SetXyz(double x, double y, double z) const{ #ifdef MOLDS_DBG if(this->xyz==NULL) throw MolDSException(this->errorMessageSetXyzCoordinatesNull); #endif xyz[0]= x; xyz[1]= y; xyz[2]= z; } void Atom::SetPxyz(double px, double py, double pz) const{ #ifdef MOLDS_DBG if(this->pxyz==NULL) throw MolDSException(this->errorMessageSetPxyzMomentaNull); #endif pxyz[0]= px; pxyz[1]= py; pxyz[2]= pz; } double Atom::GetAtomicBasisValue(double x, double y, double z, int valenceIndex, TheoryType theory) const{ if(this->valence.size()<=valenceIndex){ stringstream ss; ss << this->errorMessageGetAtomicBasisValueBadValenceIndex; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageNumberValences << this->valence.size() << endl; ss << this->errorMessageValenceIndex << valenceIndex << endl; throw MolDSException(ss.str()); } double dx = x - this->xyz[XAxis]; double dy = y - this->xyz[YAxis]; double dz = z - this->xyz[ZAxis]; double dr = sqrt( pow(dx,2.0) + pow(dy,2.0) + pow(dz,2.0) ); EularAngle eularAngle(dx, dy, dz); double angularPart = this->GetRealAngularPartAO(eularAngle.GetBeta(), eularAngle.GetAlpha(), this->valence[valenceIndex]); double orbitalExponent = this->GetOrbitalExponent(this->valenceShellType, this->valence[valenceIndex], theory); double radialPart = this->GetRadialPartAO(dr, orbitalExponent, this->valenceShellType); return angularPart*radialPart; } // See (1.74) & (1.72) in J. A. Pople book. double Atom::GetRadialPartAO(double dr, double orbitalExponent, MolDS_base::ShellType shell) const{ int principalQuantumNumber = static_cast(shell) + 1; double temp1 = pow(2.0*orbitalExponent,static_cast(principalQuantumNumber)+0.5); double temp2 = pow(Factorial(2*principalQuantumNumber),-0.5); return temp1*temp2*pow(dr,principalQuantumNumber-1)*exp(-1.0*orbitalExponent*dr); } // See Table 1 in [BFB_1997] or Table 1.2 in J. A. Pople book. // See Table 1 in [BFB_1997] or p25 in J. A. Pople book for defenitions of theta and phi. double Atom::GetRealAngularPartAO(double theta, double phi, OrbitalType orbital) const{ double value=0.0; switch(orbital){ case s: value = pow(4.0*M_PI,-0.5); break; case py: value = pow(3.0/(4.0*M_PI),0.5)*sin(theta)*sin(phi); break; case pz: value = pow(3.0/(4.0*M_PI),0.5)*cos(theta); break; case px: value = pow(3.0/(4.0*M_PI),0.5)*sin(theta)*cos(phi); break; case dxy: value = pow(15.0/(16.0*M_PI),0.5)*pow(sin(theta),2.0)*sin(2.0*phi); break; case dyz: value = pow(15.0/(16.0*M_PI),0.5)*sin(2.0*theta)*sin(phi); break; case dzz: value = pow(5.0/(16.0*M_PI),0.5)*(3.0*pow(cos(theta),2.0) - 1.0); break; case dzx: value = pow(15.0/(16.0*M_PI),0.5)*sin(2.0*theta)*cos(phi); break; case dxxyy: value = pow(15.0/(16.0*M_PI),0.5)*pow(sin(theta),2.0)*cos(2.0*phi); break; default: stringstream ss; ss << this->errorMessageGetRealAngularPartAOBadValence; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetBondingParameter(TheoryType theory, OrbitalType orbital) const{ double value = 0.0; if(theory == CNDO2 || theory == INDO){ value = this->bondingParameter; } else if(theory == ZINDOS && ( orbital == s || orbital == px || orbital == py || orbital == pz ) ){ value = this->zindoBondingParameterS; } else if(theory == ZINDOS && ( orbital == dxy || orbital == dyz || orbital == dzz || orbital == dzx || orbital == dxxyy ) ){ value = this->zindoBondingParameterD; } else if(theory == MNDO && orbital == s){ value = this->mndoBondingParameterS; } else if(theory == MNDO && ( orbital == px || orbital == py || orbital == pz ) ){ value = this->mndoBondingParameterP; } else if(theory == AM1 && orbital == s){ value = this->am1BondingParameterS; } else if(theory == AM1 && ( orbital == px || orbital == py || orbital == pz ) ){ value = this->am1BondingParameterP; } else if(theory == AM1D && orbital == s){ value = this->am1DBondingParameterS; } else if(theory == AM1D && ( orbital == px || orbital == py || orbital == pz ) ){ value = this->am1DBondingParameterP; } else if(theory == PM3 && orbital == s){ value = this->pm3BondingParameterS; } else if(theory == PM3 && ( orbital == px || orbital == py || orbital == pz ) ){ value = this->pm3BondingParameterP; } else if(theory == PM3D && orbital == s){ value = this->pm3DBondingParameterS; } else if(theory == PM3D && ( orbital == px || orbital == py || orbital == pz ) ){ value = this->pm3DBondingParameterP; } else if(theory == PM3PDDG && orbital == s){ value = this->pm3PddgBondingParameterS; } else if(theory == PM3PDDG && ( orbital == px || orbital == py || orbital == pz ) ){ value = this->pm3PddgBondingParameterP; } else{ stringstream ss; ss << this->errorMessageGetBondingParameterBadTheoryBadOrbital; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << "\n"; throw MolDSException(ss.str()); } return value; } int Atom::GetEffectivePrincipalQuantumNumber(ShellType shellType) const{ if(shellType == k){ return 1.0; } else if(shellType == l){ return 2.0; } else if(shellType == m){ return 3.0; } else{ stringstream ss; ss << this->errorMessageEffectivPrincipalQuantumNumber; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << "\n"; ss << this->errorMessageShellType << ShellTypeStr(shellType) << "\n"; throw MolDSException(ss.str()); } } // (1.73) in J. A. Pople book double Atom::GetOrbitalExponent(ShellType shellType, OrbitalType orbitalType, TheoryType theory) const{ if(theory == CNDO2 || theory == INDO || theory == ZINDOS){ if(shellType == k && orbitalType == s){ return this->effectiveNuclearChargeK /this->GetEffectivePrincipalQuantumNumber(shellType); } else if(shellType == l && (orbitalType == s || orbitalType == px || orbitalType == py || orbitalType == pz)){ return this->effectiveNuclearChargeL /this->GetEffectivePrincipalQuantumNumber(shellType); } else if(shellType == m && (orbitalType == s || orbitalType == px || orbitalType == py || orbitalType == pz )){ return this->effectiveNuclearChargeMsp /this->GetEffectivePrincipalQuantumNumber(shellType); } else if(shellType == m && (orbitalType == dxy || orbitalType == dyz || orbitalType == dzz || orbitalType == dzx || orbitalType == dxxyy)){ return this->effectiveNuclearChargeMd /this->GetEffectivePrincipalQuantumNumber(shellType); } else{ stringstream ss; ss << this->errorMessageOrbitalExponent; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << "\n"; ss << this->errorMessageShellType << ShellTypeStr(shellType) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << "\n"; throw MolDSException(ss.str()); } } else if(theory == MNDO){ if(orbitalType == s){ return this->mndoOrbitalExponentS; } else if(orbitalType == px || orbitalType == py || orbitalType == pz){ return this->mndoOrbitalExponentP; } else{ stringstream ss; ss << this->errorMessageOrbitalExponent; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << "\n"; ss << this->errorMessageShellType << ShellTypeStr(shellType) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << "\n"; throw MolDSException(ss.str()); } } else if(theory == AM1 || theory == AM1D){ if(orbitalType == s){ return this->am1OrbitalExponentS; } else if(orbitalType == px || orbitalType == py || orbitalType == pz){ return this->am1OrbitalExponentP; } else{ stringstream ss; ss << this->errorMessageOrbitalExponent; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << "\n"; ss << this->errorMessageShellType << ShellTypeStr(shellType) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << "\n"; throw MolDSException(ss.str()); } } else if(theory == PM3 || theory == PM3D){ if(orbitalType == s){ return this->pm3OrbitalExponentS; } else if(orbitalType == px || orbitalType == py || orbitalType == pz){ return this->pm3OrbitalExponentP; } else{ stringstream ss; ss << this->errorMessageOrbitalExponent; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << "\n"; ss << this->errorMessageShellType << ShellTypeStr(shellType) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << "\n"; throw MolDSException(ss.str()); } } else if(theory == PM3PDDG){ if(orbitalType == s){ return this->pm3PddgOrbitalExponentS; } else if(orbitalType == px || orbitalType == py || orbitalType == pz){ return this->pm3PddgOrbitalExponentP; } else{ stringstream ss; ss << this->errorMessageOrbitalExponent; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << "\n"; ss << this->errorMessageShellType << ShellTypeStr(shellType) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbitalType) << "\n"; throw MolDSException(ss.str()); } } else{ stringstream ss; ss << this->errorMessageGetOrbitalExponentBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } // (3.72) in J. A. Pople book. double Atom::GetCndo2CoreIntegral(OrbitalType orbital, double gamma, bool isGuess) const{ double value = 0.0; if(orbital == s){ value = -1.0*this->imuAmuS; } else if(orbital == px || orbital == py || orbital == pz){ value = -1.0*this->imuAmuP; } else if(orbital == dxy || orbital == dyz || orbital == dzz || orbital == dzx || orbital == dxxyy ){ value = -1.0*this->imuAmuD; } else{ stringstream ss; ss << this->errorMessageCndo2CoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } if(!isGuess){ value -= (this->coreCharge - 0.5)*gamma; } return value; } // (3.93) - (3.99) in J. A. Pople book. double Atom::GetIndoCoreIntegral(OrbitalType orbital, double gamma, bool isGuess) const{ double value = 0.0; if(orbital == s){ value = -1.0*this->imuAmuS; if(!isGuess){ value -= this->indoF0CoefficientS*gamma +this->indoG1CoefficientS*this->indoG1 +this->indoF2CoefficientS*this->indoF2; } } else if(orbital == px || orbital == py || orbital == pz){ value = -1.0*this->imuAmuP; if(!isGuess){ value -= this->indoF0CoefficientP*gamma +this->indoG1CoefficientP*this->indoG1 +this->indoF2CoefficientP*this->indoF2; } } else{ stringstream ss; ss << this->errorMessageIndoCoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } // Eq. (13) in [BZ_1979] double Atom::GetZindoCoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = -1.0*this->zindoIonPotS - this->GetZindoJss()*static_cast(this->zindoL-1) - this->GetZindoJsp()*static_cast(this->zindoM) - this->GetZindoJsd()*static_cast(this->zindoN); } else if(orbital == px || orbital == py || orbital == pz){ value = -1.0*this->zindoIonPotP - this->GetZindoJpp()*static_cast(this->zindoM-1) - this->GetZindoJsp()*static_cast(this->zindoL) - this->GetZindoJpd()*static_cast(this->zindoN); } else if(orbital == dxy || orbital == dyz || orbital == dzz || orbital == dzx || orbital == dxxyy ){ value = -1.0*this->zindoIonPotD - this->GetZindoJdd()*static_cast(this->zindoN-1) - this->GetZindoJsd()*static_cast(this->zindoL) - this->GetZindoJpd()*static_cast(this->zindoM); } else{ stringstream ss; ss << this->errorMessageZindoCoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetMndoCoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = this->mndoCoreintegralS; } else if(orbital == px || orbital == py || orbital == pz){ value = this->mndoCoreintegralP; } else{ stringstream ss; ss << this->errorMessageMndoCoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetAm1CoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = this->am1CoreintegralS; } else if(orbital == px || orbital == py || orbital == pz){ value = this->am1CoreintegralP; } else{ stringstream ss; ss << this->errorMessageAm1CoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetAm1DCoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = this->am1DCoreintegralS; } else if(orbital == px || orbital == py || orbital == pz){ value = this->am1DCoreintegralP; } else{ stringstream ss; ss << this->errorMessageAm1DCoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetPm3CoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = this->pm3CoreintegralS; } else if(orbital == px || orbital == py || orbital == pz){ value = this->pm3CoreintegralP; } else{ stringstream ss; ss << this->errorMessagePm3CoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetPm3DCoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = this->pm3DCoreintegralS; } else if(orbital == px || orbital == py || orbital == pz){ value = this->pm3DCoreintegralP; } else{ stringstream ss; ss << this->errorMessagePm3DCoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetPm3PddgCoreIntegral(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = this->pm3PddgCoreintegralS; } else if(orbital == px || orbital == py || orbital == pz){ value = this->pm3PddgCoreintegralP; } else{ stringstream ss; ss << this->errorMessagePm3PddgCoreIntegral; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } double Atom::GetNddoAlpha(TheoryType theory) const{ double value = 0.0; if(theory == MNDO){ value = this->mndoAlpha; } else if(theory == AM1){ value = this->am1Alpha; } else if(theory == AM1D){ value = this->am1DAlpha; } else if(theory == PM3){ value = this->pm3Alpha; } else if(theory == PM3D){ value = this->pm3DAlpha; } else if(theory == PM3PDDG){ value = this->pm3PddgAlpha; } else{ stringstream ss; ss << this->errorMessageGetNddoAlphaBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } return value; } double Atom::GetNddoDerivedParameterD(TheoryType theory, MultipoleType multipole) const{ int dIndex=0; switch(multipole){ case sQ: dIndex = 0; break; case mux: case muy: case muz: dIndex = 1; break; case Qxx: case Qyy: case Qzz: case Qxz: case Qyz: case Qxy: dIndex = 2; break; default: stringstream ss; ss << this->errorMessageGetNddoDerivedParameterDBadMultipoleType; ss << this->errorMessageMultipoleType << MultipoleTypeStr(multipole) << endl; throw MolDSException(ss.str()); } switch(theory){ case MNDO: return this->mndoDerivedParameterD[dIndex]; break; case AM1: case AM1D: return this->am1DerivedParameterD[dIndex]; break; case PM3: case PM3D: return this->pm3DerivedParameterD[dIndex]; break; case PM3PDDG: return this->pm3PddgDerivedParameterD[dIndex]; break; default: stringstream ss; ss << this->errorMessageGetNddoDerivedParameterDBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetNddoDerivedParameterRho(TheoryType theory, MultipoleType multipole) const{ int rhoIndex=0; switch(multipole){ case sQ: rhoIndex = 0; break; case mux: case muy: case muz: rhoIndex = 1; break; case Qxx: case Qyy: case Qzz: case Qxz: case Qyz: case Qxy: rhoIndex = 2; break; default: stringstream ss; ss << this->errorMessageGetNddoDerivedParameterRhoBadMultipoleType; ss << this->errorMessageMultipoleType << MultipoleTypeStr(multipole) << endl; throw MolDSException(ss.str()); } switch(theory){ case MNDO: return this->mndoDerivedParameterRho[rhoIndex]; break; case AM1: case AM1D: return this->am1DerivedParameterRho[rhoIndex]; break; case PM3: case PM3D: return this->pm3DerivedParameterRho[rhoIndex]; break; case PM3PDDG: return this->pm3PddgDerivedParameterRho[rhoIndex]; break; default: stringstream ss; ss << this->errorMessageGetNddoDerivedParameterRhoBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetNddoParameterK(TheoryType theory, int kIndex) const{ if(kIndex == 0 || kIndex == 1 || kIndex == 2 || kIndex == 3){ if(theory == AM1 || theory == AM1D){ return this->am1ParameterK[kIndex]; } else if(theory == PM3 || theory == PM3D){ return this->pm3ParameterK[kIndex]; } else if(theory == PM3PDDG){ return this->pm3PddgParameterK[kIndex]; } else{ stringstream ss; ss << this->errorMessageGetNddoParameterKBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } else{ stringstream ss; ss << this->errorMessageGetNddoParameterKBadKIndex; ss << this->errorMessageKIndex << kIndex << endl; throw MolDSException(ss.str()); } } double Atom::GetNddoParameterL(TheoryType theory, int lIndex) const{ if(lIndex == 0 || lIndex == 1 || lIndex == 2 || lIndex == 3){ if(theory == AM1 || theory == AM1D){ return this->am1ParameterL[lIndex]; } else if(theory == PM3 || theory == PM3D){ return this->pm3ParameterL[lIndex]; } else if(theory == PM3PDDG){ return this->pm3PddgParameterL[lIndex]; } else{ stringstream ss; ss << this->errorMessageGetNddoParameterLBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } else{ stringstream ss; ss << this->errorMessageGetNddoParameterLBadLIndex; ss << this->errorMessageLIndex << lIndex << endl; throw MolDSException(ss.str()); } } double Atom::GetNddoParameterM(TheoryType theory, int mIndex) const{ if(mIndex == 0 || mIndex == 1 || mIndex == 2 || mIndex == 3){ if(theory == AM1 || theory == AM1D){ return this->am1ParameterM[mIndex]; } else if(theory == PM3 || theory == PM3D){ return this->pm3ParameterM[mIndex]; } else if(theory == PM3PDDG){ return this->pm3PddgParameterM[mIndex]; } else{ stringstream ss; ss << this->errorMessageGetNddoParameterMBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } else{ stringstream ss; ss << this->errorMessageGetNddoParameterMBadMIndex; ss << this->errorMessageMIndex << mIndex << endl; throw MolDSException(ss.str()); } } double Atom::GetPm3PddgParameterPa(int paIndex) const{ if(paIndex == 0 || paIndex == 1 ){ return this->pm3PddgParameterPa[paIndex]; } else{ stringstream ss; ss << this->errorMessageGetPm3PddgParameterPaBadPaIndex; ss << this->errorMessagePaIndex << paIndex << endl; throw MolDSException(ss.str()); } } double Atom::GetPm3PddgParameterDa(int daIndex) const{ if(daIndex == 0 || daIndex == 1 ){ return this->pm3PddgParameterDa[daIndex]; } else{ stringstream ss; ss << this->errorMessageGetPm3PddgParameterDaBadDaIndex; ss << this->errorMessageDaIndex << daIndex << endl; throw MolDSException(ss.str()); } } double Atom::GetMndoElecEnergyAtom() const{ return this->mndoElecEnergyAtom; } double Atom::GetMndoHeatsFormAtom() const{ return this->mndoHeatsFormAtom; } double Atom::GetNddoGss(TheoryType theory) const{ if(theory == MNDO){ return this->mndoGss; } else if(theory == AM1 || theory == AM1D){ return this->am1Gss; } else if(theory == PM3 || theory == PM3D){ return this->pm3Gss; } else if(theory == PM3PDDG){ return this->pm3Gss; } else{ stringstream ss; ss << this->errorMessageGetNddoGssBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetNddoGpp(TheoryType theory) const{ if(theory == MNDO){ return this->mndoGpp; } else if(theory == AM1 || theory == AM1D){ return this->am1Gpp; } else if(theory == PM3 || theory == PM3D){ return this->pm3Gpp; } else if(theory == PM3PDDG){ return this->pm3Gpp; } else{ stringstream ss; ss << this->errorMessageGetNddoGppBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetNddoGsp(TheoryType theory) const{ if(theory == MNDO){ return this->mndoGsp; } else if(theory == AM1 || theory == AM1D){ return this->am1Gsp; } else if(theory == PM3 || theory == PM3D){ return this->pm3Gsp; } else if(theory == PM3PDDG){ return this->pm3Gsp; } else{ stringstream ss; ss << this->errorMessageGetNddoGspBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetNddoGpp2(TheoryType theory) const{ if(theory == MNDO){ return this->mndoGpp2; } else if(theory == AM1 || theory == AM1D){ return this->am1Gpp2; } else if(theory == PM3 || theory == PM3D){ return this->pm3Gpp2; } else if(theory == PM3PDDG){ return this->pm3Gpp2; } else{ stringstream ss; ss << this->errorMessageGetNddoGpp2BadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetNddoHsp(TheoryType theory) const{ if(theory == MNDO){ return this->mndoHsp; } else if(theory == AM1 || theory == AM1D){ return this->am1Hsp; } else if(theory == PM3 || theory == PM3D){ return this->pm3Hsp; } else if(theory == PM3PDDG){ return this->pm3Hsp; } else{ stringstream ss; ss << this->errorMessageGetNddoHspBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } // see p17 in [MOPAC_1990] double Atom::GetNddoHpp(TheoryType theory) const{ if(theory == MNDO){ return 0.5*(this->mndoGpp - this->mndoGpp2); } else if(theory == AM1 || theory == AM1D){ return 0.5*(this->am1Gpp - this->am1Gpp2); } else if(theory == PM3 || theory == PM3D){ return 0.5*(this->pm3Gpp - this->pm3Gpp2); } else if(theory == PM3PDDG){ return 0.5*(this->pm3Gpp - this->pm3Gpp2); } else{ stringstream ss; ss << this->errorMessageGetNddoHppBadTheory; ss << this->errorMessageTheoryType << TheoryTypeStr(theory) << "\n"; throw MolDSException(ss.str()); } } double Atom::GetCoreIntegral(OrbitalType orbital, double gamma, bool isGuess, TheoryType theory) const{ double value = 0.0; if(theory == CNDO2){ value = this->GetCndo2CoreIntegral(orbital, gamma, isGuess); } else if(theory == INDO){ value = this->GetIndoCoreIntegral(orbital, gamma, isGuess); } else if(theory == ZINDOS){ value = this->GetZindoCoreIntegral(orbital); } else if(theory == MNDO){ value = this->GetMndoCoreIntegral(orbital); } else if(theory == AM1){ value = this->GetAm1CoreIntegral(orbital); } else if(theory == AM1D){ value = this->GetAm1DCoreIntegral(orbital); } else if(theory == PM3){ value = this->GetPm3CoreIntegral(orbital); } else if(theory == PM3D){ value = this->GetPm3DCoreIntegral(orbital); } else if(theory == PM3PDDG){ value = this->GetPm3PddgCoreIntegral(orbital); } return value; } double Atom::GetCoreIntegral(OrbitalType orbital, bool isGuess, TheoryType theory) const{ return this->GetCoreIntegral(orbital, 0.0, isGuess, theory); } double Atom::GetZindoIonPot(OrbitalType orbital) const{ double value=0.0; if(orbital == s){ value = -1.0*this->zindoIonPotS; } else if(orbital == px || orbital == py || orbital == pz){ value = -1.0*this->zindoIonPotP; } else if(orbital == dxy || orbital == dyz || orbital == dzz || orbital == dzx || orbital == dxxyy ){ value = -1.0*this->zindoIonPotD; } else{ stringstream ss; ss << this->errorMessageIonPot; ss << this->errorMessageAtomType << AtomTypeStr(this->atomType) << endl; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital) << endl; throw MolDSException(ss.str()); } return value; } } molds/src/base/atoms/Liatom.h0000644000175000017500000000310212255563414014501 0ustar mbamba//************************************************************************// // 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_LIATOM #define INCLUDED_LIATOM namespace MolDS_base_atoms{ class Liatom : public Atom { public: Liatom(int index); private: Liatom(); void SetAtomicParameters(); }; } #endif molds/src/base/atoms/Atom.h0000644000175000017500000006171612255563414014173 0ustar mbamba//************************************************************************// // 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_ATOM #define INCLUDED_ATOM namespace MolDS_base_atoms{ class Atom : public MolDS_base::PrintController{ public: Atom(int index); virtual ~Atom(); inline int GetIndex() const{return this->index;} double* GetXyz() const; void SetXyz(double x, double y, double z) const; double* GetPxyz() const; void SetPxyz(double px, double py, double pz) const; inline MolDS_base::AtomType GetAtomType() const{return this->atomType;} inline double GetAtomicMass() const{return this->atomicMass;} inline double GetCoreMass() const{return this->atomicMass - static_cast(this->numberValenceElectrons);} inline int GetValenceSize() const{return this->valence.size();} inline MolDS_base::OrbitalType GetValence(int index) const{return this->valence[index];} inline MolDS_base::RealSphericalHarmonicsIndex const* GetRealSphericalHarmonicsIndex(int valenceIndex) const{ return this->realSphericalHarmonicsIndeces[valenceIndex];} inline double GetVdWCoefficient() const{return this->vdWCoefficient;} inline double GetVdWRadii() const{return this->vdWRadii;} double GetAtomicBasisValue(double x, double y, double z, int valenceIndex, MolDS_base::TheoryType theory) const; inline double GetBondingParameter() const{return this->GetBondingParameter(MolDS_base::CNDO2, MolDS_base::s);} double GetBondingParameter(MolDS_base::TheoryType theory, MolDS_base::OrbitalType orbital) const; inline double GetCoreCharge() const{return this->coreCharge;} inline void SetCoreCharge(double charge) {this->coreCharge=charge;} inline int GetFirstAOIndex() const{return this->firstAOIndex;} inline void SetFirstAOIndex(int firstAOIndex){this->firstAOIndex = firstAOIndex;} inline int GetLastAOIndex() const{return this->firstAOIndex + this->valence.size()-1;} inline MolDS_base::ShellType GetValenceShellType() const{return this->valenceShellType;} inline int GetNumberValenceElectrons() const{return this->numberValenceElectrons;} double GetOrbitalExponent(MolDS_base::ShellType shellType, MolDS_base::OrbitalType orbitalType, MolDS_base::TheoryType theory) const; // See (1.73) in J. A. Pople book for CNDO, INDO, and ZINDOS. See [BT_1977] for MNDO. See [DZHS_1985, DY_1990] for AM1. See [S_1989] for PM3. double GetCoreIntegral(MolDS_base::OrbitalType orbital, double gamma, bool isGuess, MolDS_base::TheoryType theory) const; // P82 - 83 in J. A. Pople book for INDO or Eq. (13) in [BZ_1979] for ZINDO/S. See [BT_1977] for MNDO. See [DZHS_1985, DY_1990] for AM1. See [S_1989] for PM3. double GetCoreIntegral(MolDS_base::OrbitalType orbital, bool isGuess, MolDS_base::TheoryType theory) const; inline double GetIndoF2() const{return this->indoF2;} inline double GetIndoG1() const{return this->indoG1;} inline double GetZindoF0ss() const{return this->zindoF0ss;} // Table 1 in ref. [RZ_1976], Table 1 in [AEZ_1986], or Table 1 in [GD_1972] inline double GetZindoF0sd() const{return this->zindoF0sd;} // Table 1 in [AEZ_1986] inline double GetZindoF0dd() const{return this->zindoF0dd;} // Table 1 in [AEZ_1986] inline double GetZindoG1sp() const{return this->zindoG1sp;} // Table 3 in ref. [BZ_1979] inline double GetZindoF2pp() const{return this->zindoF2pp;} // Table 3 in ref. [BZ_1979] inline double GetZindoG2sd() const{return this->zindoG2sd;} // Table 3 in ref. [BZ_1979] inline double GetZindoG1pd() const{return this->zindoG1pd;} // Table 3 in ref. [BZ_1979] inline double GetZindoF2pd() const{return this->zindoF2pd;} // Table 3 in ref. [BZ_1979] inline double GetZindoG3pd() const{return this->zindoG3pd;} // Table 3 in ref. [BZ_1979] inline double GetZindoF2dd() const{return this->zindoF2dd;} // Table 3 in ref. [BZ_1979] inline double GetZindoF4dd() const{return this->zindoF4dd;} // Table 3 in ref. [BZ_1979] inline double GetZindoF0ssLower() const{return this->zindoF0ss;} // Apendix in ref. [BZ_1979] inline double GetZindoF0sdLower() const{return this->zindoF0sd;} // Apendix in ref. [BZ_1979] inline double GetZindoF0ddLower() const{return this->zindoF0dd;} // Apendix in ref. [BZ_1979] inline double GetZindoG1spLower() const{return this->zindoG1sp/3.0; } // Apendix in ref. [BZ_1979] inline double GetZindoF2ppLower() const{return this->zindoF2pp/25.0; } // Apendix in ref. [BZ_1979] inline double GetZindoG2sdLower() const{return this->zindoG2sd/5.0; } // Apendix in ref. [BZ_1979] inline double GetZindoG1pdLower() const{return this->zindoG1pd/15.0; } // Apendix in ref. [BZ_1979] inline double GetZindoF2pdLower() const{return this->zindoF2pd/35.0; } // Apendix in ref. [BZ_1979] inline double GetZindoG3pdLower() const{return this->zindoG3pd/245.0;} // Apendix in ref. [BZ_1979] inline double GetZindoF2ddLower() const{return this->zindoF2dd/49.0; } // Apendix in ref. [BZ_1979] inline double GetZindoF4ddLower() const{return this->zindoF4dd/441.0;} // Apendix in ref. [BZ_1979] double GetZindoIonPot(MolDS_base::OrbitalType orbital) const; double GetNddoAlpha(MolDS_base::TheoryType theory) const; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S for MNDO. Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S for AM1. [S_1989] for PM3. double GetNddoDerivedParameterD(MolDS_base::TheoryType theory, MolDS_base::MultipoleType multipole) const; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. Or, calculated in tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double GetNddoDerivedParameterRho(MolDS_base::TheoryType theory, MolDS_base::MultipoleType multipole) const; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. Or, calculated in tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double GetMndoElecEnergyAtom() const; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double GetMndoHeatsFormAtom() const; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double GetNddoGss(MolDS_base::TheoryType theory) const; double GetNddoGpp(MolDS_base::TheoryType theory) const; double GetNddoGsp(MolDS_base::TheoryType theory) const; double GetNddoGpp2(MolDS_base::TheoryType theory) const; double GetNddoHsp(MolDS_base::TheoryType theory) const; double GetNddoHpp(MolDS_base::TheoryType theory) const; double GetNddoParameterK(MolDS_base::TheoryType theory, int kIndex) const;//Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S for AM1. [S_1989] for PM3. double GetNddoParameterL(MolDS_base::TheoryType theory, int lIndex) const;//Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S for AM1. [S_1989] for PM3. double GetNddoParameterM(MolDS_base::TheoryType theory, int mIndex) const;//Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S for AM1. [S_1989] for PM3. double GetPm3PddgParameterPa(int paIndex) const; double GetPm3PddgParameterDa(int daIndex) const; protected: double* xyz; // coordinates double* pxyz; // momentum. Note that this is not velocity!! MolDS_base::AtomType atomType; double atomicMass; // Appendix 1 in [I_1998] std::vector valence; std::vector realSphericalHarmonicsIndeces; MolDS_base::ShellType valenceShellType; int firstAOIndex; int numberValenceElectrons; double vdWCoefficient; // Table 1 in [G_2004] and [G_2006] double vdWRadii; // Table 1 in [G_2004] and [G_2006] double imuAmuS; // Table 3.4 or 3.5 in J. A. Pople book double imuAmuP; // Table 3.4 or 3.5 in J. A. Pople book double imuAmuD; // Table 3.4 or 3.5 in J. A. Pople book double bondingParameter; // Table 3.2 and 3.4 in J. A. Pople book double coreCharge; // = Z_A in J. A. Pople book. double effectiveNuclearChargeK; // Table 1.5 in J. A. Pople book or table 1 in [HKLWNZ_1982] double effectiveNuclearChargeL; // Table 1.5 in J. A. Pople book or table 1 in [HKLWNZ_1982] double effectiveNuclearChargeMsp; // Table 1.5 in J. A. Pople book double effectiveNuclearChargeMd; // Table 1.5 in J. A. Pople book double indoF2; // Table 3.6 in J. A. Pople book double indoG1; // Table 3.6 in J. A. Pople book double indoF0CoefficientS; // (3.93-3.99) in J. A. Pople book double indoF0CoefficientP; // (3.93-3.99) in J. A. Pople book double indoG1CoefficientS; // (3.93-3.99) in J. A. Pople book double indoG1CoefficientP; // (3.93-3.99) in J. A. Pople book double indoF2CoefficientS; // (3.93-3.99) in J. A. Pople book double indoF2CoefficientP; // (3.93-3.99) in J. A. Pople book double zindoBondingParameterS; // Table 1 in [RZ_1976], table 1 in [HKLWNZ_1982], or table 3 in [AEZ_1986] double zindoBondingParameterD; // Table 1 in [RZ_1976], table 1 in [HKLWNZ_1982], or table 3 in [AEZ_1986] double zindoF0ss; // Table 1 in ref. [RZ_1976], Table 1 in [AEZ_1986], or Table 1 in [GD_1972] double zindoF0sd; // Table 1 in [AEZ_1986] double zindoF0dd; // Table 1 in [AEZ_1986] double zindoG1sp; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoF2pp; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoG2sd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoG1pd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoF2pd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoG3pd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoF2dd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] double zindoF4dd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982] int zindoL; // see l of (13) in [BZ_1979] int zindoM; // see m of (13) in [BZ_1979] int zindoN; // see n (13) in [BZ_1979] double zindoIonPotS; // Ionization potential, Table 4 in [BZ_1979] double zindoIonPotP; // Ionization potential, Table 4 in [BZ_1979] double zindoIonPotD; // Ionization potential, Table 4 in [BZ_1979] double mndoCoreintegralS; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoCoreintegralP; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoOrbitalExponentS; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoOrbitalExponentP; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoBondingParameterS; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoBondingParameterP; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoAlpha; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoDerivedParameterD[3]; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. Or, calculated by tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double mndoDerivedParameterRho[3]; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. Or, calculated by tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double mndoElecEnergyAtom; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoHeatsFormAtom; // Table III in ref. [DT_1977-2] for H, B, C, N, O, and F. Table I & II in ref. [DMR_1978] and Table I in ref. [DR_1986] for S. double mndoGss; //Table I in ref. [BDL_1975] for H, B, C, N, O, F, Si, P, S, and Cl. double mndoGpp; //Table I in ref. [BDL_1975] for H, B, C, N, O, F, Si, P, S, and Cl. double mndoGsp; //Table I in ref. [BDL_1975] for H, B, C, N, O, F, Si, P, S, and Cl. double mndoGpp2; //Table I in ref. [BDL_1975] for H, B, C, N, O, F, Si, P, S, and Cl. double mndoHsp; //Table I in ref. [BDL_1975] for H, B, C, N, O, F, Si, P, S, and Cl. double am1CoreintegralS; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1CoreintegralP; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1OrbitalExponentS;// Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1OrbitalExponentP;// Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1BondingParameterS; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1BondingParameterP; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1Alpha;// Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1Gss; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1Gpp; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1Gsp; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1Gpp2; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1Hsp; // Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1DerivedParameterD[3]; // Calculated by tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double am1DerivedParameterRho[3]; // Calculated by tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double am1ParameterK[4];// Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1ParameterL[4];// Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1ParameterM[4];// Table I in ref. [DZHS_1985] for H, C, N, O, and Table I in re. [DY_1990] for S. double am1DCoreintegralS; // Table II in ref. [MH_2007] for H, C, N, and O and Table IV in ref. [MMHBV_2007] for S. double am1DCoreintegralP; // Table II in ref. [MH_2007] for H, C, N, and O and Table IV in ref. [MMHBV_2007] for S. double am1DBondingParameterS; // Table II in ref. [MH_2007] for H, C, N, O, and Table IV in re. [MMHBV_2007] for S. double am1DBondingParameterP; // Table II in ref. [MH_2007] for H, C, N, O, and Table IV in re. [MMHBV_2007] for S. double am1DAlpha; // Table II in ref. [MH_2007] for H, C, N, O, and Table IV in re. [MMHBV_2007] for S. double pm3CoreintegralS; // Table II in ref. [S_1989]. double pm3CoreintegralP; // Table II in ref. [S_1989]. double pm3OrbitalExponentS;// Table II in ref. [S_1989]. double pm3OrbitalExponentP;// Table II in ref. [S_1989]. double pm3BondingParameterS; // Table II in ref. [S_1989]. double pm3BondingParameterP; // Table II in ref. [S_1989]. double pm3Alpha;// Table II in ref. [S_1989]. double pm3DerivedParameterD[3]; // Calculated by tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double pm3DerivedParameterRho[3]; // Calculated by tools/deriveParametersNDDO/deriveParametersNDDO.cpp. double pm3ParameterK[4];// Table II in ref. [S_1989]. double pm3ParameterL[4];// Table II in ref. [S_1989]. double pm3ParameterM[4];// Table II in ref. [S_1989]. double pm3Gss; // Table II in ref. [S_1989]. double pm3Gpp; // Table II in ref. [S_1989]. double pm3Gsp; // Table II in ref. [S_1989]. double pm3Gpp2; // Table II in ref. [S_1989]. double pm3Hsp; // Table II in ref. [S_1989]. double pm3PddgCoreintegralS; // Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgCoreintegralP; // Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgOrbitalExponentS;// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgOrbitalExponentP;// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgBondingParameterS; // Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgBondingParameterP; // Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgAlpha;// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgDerivedParameterD[3]; // Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgDerivedParameterRho[3]; // Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgParameterK[4];// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgParameterL[4];// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgParameterM[4];// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgParameterPa[2];// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3PddgParameterDa[2];// Table II in ref. [RCJ_2002] for H, C, N, O, and Table II in re. [BGJ_2003] for S. double pm3DCoreintegralS; // Table II in ref. [MH_2007] for H, C, N, and O and Table IV in ref. [MMHBV_2007] for S. double pm3DCoreintegralP; // Table II in ref. [MH_2007] for H, C, N, and O and Table IV in ref. [MMHBV_2007] for S. double pm3DBondingParameterS; // Table II in ref. [MH_2007] for H, C, N, O, and Table IV in re. [MMHBV_2007] for S. double pm3DBondingParameterP; // Table II in ref. [MH_2007] for H, C, N, O, and Table IV in re. [MMHBV_2007] for S. double pm3DAlpha; // Table II in ref. [MH_2007] for H, C, N, O, and Table IV in re. [MMHBV_2007] for S. private: Atom(); std::string errorMessageIonPot; std::string errorMessageAtomType; std::string errorMessageNumberValences; std::string errorMessageValenceIndex; std::string errorMessageOrbitalType; std::string errorMessageOrbitalExponent; std::string errorMessageShellType; std::string errorMessageEffectivPrincipalQuantumNumber; std::string errorMessageCndo2CoreIntegral; std::string errorMessageIndoCoreIntegral; std::string errorMessageZindoCoreIntegral; std::string errorMessageMndoCoreIntegral; std::string errorMessageAm1CoreIntegral; std::string errorMessageAm1DCoreIntegral; std::string errorMessagePm3CoreIntegral; std::string errorMessagePm3DCoreIntegral; std::string errorMessagePm3PddgCoreIntegral; std::string errorMessageGetAtomicBasisValueBadValenceIndex; std::string errorMessageGetRealAngularPartAOBadValence; std::string errorMessageGetOrbitalExponentBadTheory; std::string errorMessageTheoryType; std::string errorMessageGetBondingParameterBadTheoryBadOrbital; std::string errorMessageGetNddoAlphaBadTheory; std::string errorMessageGetNddoDerivedParameterDBadTheory; std::string errorMessageGetNddoDerivedParameterDBadMultipoleType; std::string errorMessageMultipoleType; std::string errorMessageGetNddoDerivedParameterRhoBadMultipoleType; std::string errorMessageGetNddoDerivedParameterRhoBadTheory; std::string errorMessageRhoIndex; std::string errorMessageGetNddoParameterKBadKIndex; std::string errorMessageGetNddoParameterKBadTheory; std::string errorMessageKIndex; std::string errorMessageGetNddoParameterLBadLIndex; std::string errorMessageGetNddoParameterLBadTheory; std::string errorMessageLIndex; std::string errorMessageGetNddoParameterMBadMIndex; std::string errorMessageGetNddoParameterMBadTheory; std::string errorMessageMIndex; std::string errorMessageGetPm3PddgParameterPaBadPaIndex; std::string errorMessagePaIndex; std::string errorMessageGetPm3PddgParameterDaBadDaIndex; std::string errorMessageDaIndex; std::string errorMessageGetNddoGssBadTheory; std::string errorMessageGetNddoGppBadTheory; std::string errorMessageGetNddoGspBadTheory; std::string errorMessageGetNddoGpp2BadTheory; std::string errorMessageGetNddoHspBadTheory; std::string errorMessageGetNddoHppBadTheory; std::string errorMessageGetXyzCoordinatesNull; std::string errorMessageSetXyzCoordinatesNull; std::string errorMessageGetPxyzMomentaNull; std::string errorMessageSetPxyzMomentaNull; int index; void SetMessages(); double GetRealAngularPartAO(double theta, double phi, MolDS_base::OrbitalType orbital) const; double GetRadialPartAO(double dr, double orbitalExponent, MolDS_base::ShellType shell) const; int GetEffectivePrincipalQuantumNumber(MolDS_base::ShellType shellType) const; // Table 1.4 in J. A. Pople book inline double GetZindoJss() const{return this->zindoF0ss;} // Part of Eq. (13) in [BZ_1979] inline double GetZindoJsp() const{return this->zindoF0ss - this->zindoG1sp/6.0;} // Part of Eq. (13) in [BZ_1979]. F0ss = F0sp inline double GetZindoJsd() const{return this->zindoF0sd - this->zindoG2sd/10.0;} // Part of Eq. (13) in [BZ_1979] inline double GetZindoJpp() const{return this->zindoF0ss - 2.0*this->zindoF2pp/25.0;} // Part of Eq. (13) in [BZ_1979]. F0pp = F0ss inline double GetZindoJpd() const{return this->zindoF0sd - this->zindoG1pd/15.0 - 3.0*this->zindoG3pd/70.0;} // Part of Eq. (13) in [BZ_1979]. F0pd = F0sd inline double GetZindoJdd() const{return this->zindoF0dd - 2.0*(this->zindoF2dd + this->zindoF4dd)/63.0;} // Part of Eq. (13) in [BZ_1979] double GetCndo2CoreIntegral(MolDS_base::OrbitalType orbital, double gamma, bool isGuess) const; double GetIndoCoreIntegral(MolDS_base::OrbitalType orbital, double gamma, bool isGuess) const; double GetZindoCoreIntegral(MolDS_base::OrbitalType orbital) const; // Eq. (13) in [BZ_1979] double GetMndoCoreIntegral(MolDS_base::OrbitalType orbital) const; double GetAm1CoreIntegral(MolDS_base::OrbitalType orbital) const; double GetAm1DCoreIntegral(MolDS_base::OrbitalType orbital) const; double GetPm3CoreIntegral(MolDS_base::OrbitalType orbital) const; double GetPm3DCoreIntegral(MolDS_base::OrbitalType orbital) const; double GetPm3PddgCoreIntegral(MolDS_base::OrbitalType orbital) const; virtual void SetAtomicParameters() = 0; }; } #endif molds/src/base/atoms/Oatom.h0000644000175000017500000000307512255563414014344 0ustar mbamba//************************************************************************// // 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_OATOM #define INCLUDED_OATOM namespace MolDS_base_atoms{ class Oatom : public Atom { public: Oatom(int index); private: Oatom(); void SetAtomicParameters(); }; } #endif molds/src/base/Molecule.cpp0000644000175000017500000011124012255563414014234 0ustar mbamba//************************************************************************// // 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"Enums.h" #include"Uncopyable.h" #include"PrintController.h" #include"MolDSException.h" #include"MallocerFreer.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"../wrappers/Lapack.h" #include"MathUtilities.h" #include"EularAngle.h" #include"Parameters.h" #include"RealSphericalHarmonicsIndex.h" #include"atoms/Atom.h" #include"factories/AtomFactory.h" #include"Molecule.h" using namespace std; using namespace MolDS_base_atoms; using namespace MolDS_base_factories; namespace MolDS_base{ Molecule::Molecule(){ this->Initialize(); } Molecule::Molecule(const Molecule& rhs){ this->CopyInitialize(rhs); } Molecule& Molecule::operator=(const Molecule& rhs){ double* oldXyzCOM = this->xyzCOM; double* oldXyzCOC = this->xyzCOC; double** oldDistanceAtoms = this->distanceAtoms; double** oldDistanceEpcs = this->distanceEpcs; double** oldDistanceAtomsEpcs = this->distanceAtomsEpcs; vector* oldAtomVect = this->atomVect; vector* oldEpcVect = this->epcVect; this->CopyInitialize(rhs); this->Finalize(&oldAtomVect, &oldEpcVect, &oldXyzCOM, &oldXyzCOC, &oldDistanceAtoms, &oldDistanceEpcs, &oldDistanceAtomsEpcs); return *this; } Molecule::~Molecule(){ this->Finalize(&this->atomVect, &this->epcVect, &this->xyzCOM, &this->xyzCOC, &this->distanceAtoms, &this->distanceEpcs, &this->distanceAtomsEpcs); //this->OutputLog("molecule deleted\n"); } void Molecule::CopyInitialize(const Molecule& rhs){ this->Initialize(); for(int i=0; ixyzCOM[i] = rhs.xyzCOM[i]; this->xyzCOC[i] = rhs.xyzCOC[i]; } this->totalNumberAOs = rhs.totalNumberAOs; this->totalNumberValenceElectrons = rhs.totalNumberValenceElectrons; this->totalCoreMass = rhs.totalCoreMass; if(rhs.atomVect != NULL){ int atomNum = rhs.atomVect->size(); for(int i=0; iatomVect->push_back(AtomFactory::Create(atom->GetAtomType(), atom->GetIndex(), atom->GetXyz()[XAxis], atom->GetXyz()[YAxis], atom->GetXyz()[ZAxis], atom->GetPxyz()[XAxis], atom->GetPxyz()[YAxis], atom->GetPxyz()[ZAxis])); (*this->atomVect)[i]->SetFirstAOIndex(atom->GetFirstAOIndex()); } MallocerFreer::GetInstance()->Malloc(&this->distanceAtoms, atomNum, atomNum); for(int i=0; idistanceAtoms[i][j] = rhs.distanceAtoms[i][j]; } } } if(rhs.epcVect != NULL){ int epcNum = rhs.epcVect->size(); for(int i=0; iepcVect->push_back( AtomFactory::Create(EPC, epc->GetIndex(), epc->GetXyz()[XAxis], epc->GetXyz()[YAxis], epc->GetXyz()[ZAxis], epc->GetPxyz()[XAxis], epc->GetPxyz()[YAxis], epc->GetPxyz()[ZAxis], epc->GetCoreCharge())); (*this->epcVect)[i]->SetFirstAOIndex(epc->GetFirstAOIndex()); } MallocerFreer::GetInstance()->Malloc(&this->distanceEpcs, epcNum, epcNum); for(int i=0; idistanceEpcs[i][j] = rhs.distanceEpcs[i][j]; } } } if(rhs.atomVect != NULL && rhs.epcVect != NULL){ int atomNum = rhs.atomVect->size(); int epcNum = rhs.epcVect->size(); MallocerFreer::GetInstance()->Malloc(&this->distanceAtomsEpcs, atomNum, epcNum); for(int i=0; idistanceAtomsEpcs[i][j] = rhs.distanceAtomsEpcs[i][j]; } } } } void Molecule::Initialize(){ this->SetMessages(); this->xyzCOM = NULL; this->xyzCOC = NULL; this->distanceAtoms = NULL; this->distanceEpcs = NULL; this->distanceAtomsEpcs = NULL; this->atomVect = NULL; this->epcVect = NULL; try{ this->atomVect = new vector; this->epcVect = new vector; MallocerFreer::GetInstance()->Malloc(&this->xyzCOM, CartesianType_end); MallocerFreer::GetInstance()->Malloc(&this->xyzCOC, CartesianType_end); } catch(exception ex){ this->Finalize(&this->atomVect, &this->epcVect, &this->xyzCOM, &this->xyzCOC, &this->distanceAtoms, &this->distanceEpcs, &this->distanceAtomsEpcs); throw MolDSException(ex.what()); } } void Molecule::Finalize(vector** atomVect, vector** epcVect, double** xyzCOM, double** xyzCOC, double*** distanceAtoms, double*** distanceEpcs, double*** distanceAtomsEpcs){ MallocerFreer::GetInstance()->Free(xyzCOM, CartesianType_end); MallocerFreer::GetInstance()->Free(xyzCOC, CartesianType_end); int atomNum=0; int epcNum = 0; if(*atomVect != NULL && *epcVect != NULL){ atomNum = (*atomVect)->size(); epcNum = (*epcVect)->size(); MallocerFreer::GetInstance()->Free(distanceAtomsEpcs, atomNum, epcNum); } if(*atomVect != NULL){ atomNum = (*atomVect)->size(); for(int i=0; iclear(); delete *atomVect; *atomVect = NULL; //this->OutputLog("atomVect deleted\n"); MallocerFreer::GetInstance()->Free(distanceAtoms, atomNum, atomNum); } if(*epcVect != NULL){ epcNum = (*epcVect)->size(); for(int i=0; iclear(); delete *epcVect; *epcVect = NULL; //this->OutputLog("epcVect deleted\n"); MallocerFreer::GetInstance()->Free(distanceEpcs, epcNum, epcNum); } } void Molecule::SetMessages(){ this->errorMessageGetAtomNull = "Error in base::Molecule::GetAtom: atomVect is NULL.\n"; this->errorMessageGetEPCNull = "Error in base::Molecule::GetEnviromentalPointCharge: enviromentalPointChargeVect is NULL.\n"; this->errorMessageAddAtomNull = "Error in base::Molecule::AddAtom: atomVect is NULL.\n"; this->errorMessageAddEPCNull = "Error in base::Molecule::AddEnviromentalPointCharge: enviromentalPointChargeVect is NULL.\n"; this->errorMessageGetNumberAtomsNull = "Error in base::Molecule::GetNumberAtoms: atomVect is NULL.\n"; this->errorMessageGetNumberEPCsNull = "Error in base::Molecule::GetNumberEnviromentalPointChargess: epcVect is NULL.\n"; this->errorMessageGetXyzCOMNull = "Error in base::Molecule::GetXyzCOM: xyzCOM is NULL.\n"; this->errorMessageGetXyzCOCNull = "Error in base::Molecule::GetXyzCOC: xyzCOC is NULL.\n"; this->errorMessageCalcXyzCOMNull = "Error in base::Molecule::CalcXyzCOM: xyzCOM is NULL.\n"; this->errorMessageCalcXyzCOCNull = "Error in base::Molecule::CalcXyzCOC: xyzCOC is NULL.\n"; this->messageTotalNumberAOs = "\tTotal number of valence AOs: "; this->messageTotalNumberAtoms = "\tTotal number of atoms: "; this->messageTotalNumberValenceElectrons = "\tTotal number of valence electrons: "; this->messageAtomCoordinatesTitle = "\t\t\t\t| i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; this->messageAtomCoordinates = "\tAtom coordinates:"; this->messageAtomMomenta = "\tAtom momenta:"; this->messageAtomMomentaTitle = "\t\t\t| i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] |\t\t| px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)]\n"; this->messageEpcConfiguration = "\tEnvironmental Point Charge(EPC) configuration:\n"; this->messageEpcCoordinates = "\tEPC coordinates:"; this->messageEpcCoordinatesTitle = "\t\t\t\t| i-th | charge[a.u.] | x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; this->messageCOM = "\tCenter of Mass:"; this->messageCOC = "\tCenter of Core:"; this->messageCOMTitle = "\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; this->messageStartPrincipalAxes = "********** START: Principal Axes of Inertia **********\n"; this->messageDonePrincipalAxes = "********** DONE: Principal Axes of Inertia ***********\n\n\n"; this->messagePrincipalAxes = "\tPrincipal Axis:"; this->messagePrincipalAxesNote = "\tThe principal Axes in [a.u.] is normalized while the one in [angst.] is not normalized.\n"; this->messagePrincipalAxesTitle = "\t\t\t| inertia moments [a.u.] | x[a.u.] | y[a.u.] | z[a.u.] |\t\t | inertia moments [g*angust**2/mol] | x[angst.] | y[angst.] | z[angst.] |\n"; this->messageInertiaTensorOrigin = "\tInertia Tensor Origin:"; this->messageInertiaTensorOriginTitle = "\t\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; this->messageStartRotate = "********** START: Rotate molecule **********\n"; this->messageDoneRotate = "********** DONE: Rotate molecule ***********\n\n\n"; this->messageRotatingOrigin = "\tRotating Origin:"; this->messageRotatingOriginTitle = "\t\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; this->messageRotatingAxis = "\tRotating Axis:"; this->messageRotatingAxisTitle = "\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; this->messageRotatingAngle = "\tRotating Angle [degree]: "; this->messageRotatingType = "\tRotating Type: "; this->messageRotatingEularAngles = "\tRotating Eular Angles:"; this->messageRotatingEularAnglesTitle = "\t\t\t\t| alpha[degree] | beta[degree] | gamma[degree] |\n"; this->messageStartTranslate = "********** START: Translate molecule **********\n"; this->messageDoneTranslate = "********** DONE: Translate molecule ***********\n\n\n"; this->messageTranslatingDifference = "\tTranslating Difference:"; this->messageTranslatingDifferenceTitle = "\t\t\t\t| x[a.u.] | y[a.u.] | z[a.u.] |\t\t| x[angst.] | y[angst.] | z[angst.] |\n"; } void Molecule::AddAtom(Atom* atom){ #ifdef MOLDS_DBG if(this->atomVect==NULL) throw MolDSException(this->errorMessageAddAtomNull); #endif this->atomVect->push_back(atom); } void Molecule::AddEpc(Atom* epc){ #ifdef MOLDS_DBG if(this->epcVect==NULL) throw MolDSException(this->errorMessageAddEPCNull); #endif this->epcVect->push_back(epc); } double const* Molecule::GetXyzCOM() const{ #ifdef MOLDS_DBG if(this->xyzCOM==NULL) throw MolDSException(this->errorMessageGetXyzCOMNull); #endif return this->xyzCOM; } double const* Molecule::GetXyzCOC() const{ #ifdef MOLDS_DBG if(this->xyzCOC==NULL) throw MolDSException(this->errorMessageGetXyzCOCNull); #endif return this->xyzCOC; } void Molecule::CalcXyzCOM(){ #ifdef MOLDS_DBG if(this->xyzCOM==NULL) throw MolDSException(this->errorMessageCalcXyzCOMNull); #endif double totalAtomicMass = 0.0; double* atomicXyz; double atomicMass = 0.0; for(int j=0; j<3; j++){ this->xyzCOM[j] = 0.0; } for(int i=0; iatomVect->size(); i++){ const Atom& atom = *(*this->atomVect)[i]; atomicXyz = atom.GetXyz(); atomicMass = atom.GetAtomicMass(); totalAtomicMass += atomicMass; for(int j=0; j<3; j++){ this->xyzCOM[j] += atomicXyz[j] * atomicMass; } } for(int i=0; i<3; i++){ this->xyzCOM[i]/=totalAtomicMass; } } void Molecule::CalcXyzCOC(){ #ifdef MOLDS_DBG if(this->xyzCOC==NULL) throw MolDSException(this->errorMessageCalcXyzCOCNull); #endif double totalCoreMass = 0.0; double* atomicXyz; double coreMass = 0.0; for(int j=0; j<3; j++){ this->xyzCOC[j] = 0.0; } for(int i=0; iatomVect->size(); i++){ const Atom& atom = *(*this->atomVect)[i]; atomicXyz = atom.GetXyz(); coreMass = atom.GetCoreMass(); totalCoreMass += coreMass; for(int j=0; j<3; j++){ this->xyzCOC[j] += atomicXyz[j] * coreMass; } } for(int i=0; i<3; i++){ this->xyzCOC[i]/=totalCoreMass; } } void Molecule::CalcDistanceAtoms(){ if(this->distanceAtoms==NULL){ MallocerFreer::GetInstance()->Malloc(&this->distanceAtoms, this->atomVect->size(), this->atomVect->size()); } for(int a=0; aatomVect->size(); a++){ const Atom& atomA = *(*this->atomVect)[a]; for(int b=a; batomVect->size(); b++){ const Atom& atomB = *(*this->atomVect)[b]; double distance=0.0; distance = sqrt( pow(atomA.GetXyz()[0] - atomB.GetXyz()[0], 2.0) +pow(atomA.GetXyz()[1] - atomB.GetXyz()[1], 2.0) +pow(atomA.GetXyz()[2] - atomB.GetXyz()[2], 2.0) ); this->distanceAtoms[a][b] = distance; this->distanceAtoms[b][a] = distance; } } } void Molecule::CalcDistanceEpcs(){ if(this->epcVect == NULL){return;} if(this->distanceEpcs==NULL){ MallocerFreer::GetInstance()->Malloc(&this->distanceEpcs, this->epcVect->size(), this->epcVect->size()); } for(int a=0; aepcVect->size(); a++){ const Atom& epcA = *(*this->epcVect)[a]; for(int b=a; bepcVect->size(); b++){ const Atom& epcB = *(*this->epcVect)[b]; double distance=0.0; distance = sqrt( pow(epcA.GetXyz()[0] - epcB.GetXyz()[0], 2.0) +pow(epcA.GetXyz()[1] - epcB.GetXyz()[1], 2.0) +pow(epcA.GetXyz()[2] - epcB.GetXyz()[2], 2.0) ); this->distanceEpcs[a][b] = distance; this->distanceEpcs[b][a] = distance; } } } void Molecule::CalcDistanceAtomsEpcs(){ if(this->epcVect == NULL){return;} if(this->distanceAtomsEpcs==NULL){ MallocerFreer::GetInstance()->Malloc(&this->distanceAtomsEpcs, this->atomVect->size(), this->epcVect->size()); } for(int a=0; aatomVect->size(); a++){ const Atom& atom = *(*this->atomVect)[a]; for(int b=0; bepcVect->size(); b++){ const Atom& epc = *(*this->epcVect)[b]; double distance=0.0; distance = sqrt( pow(atom.GetXyz()[0] - epc.GetXyz()[0], 2.0) +pow(atom.GetXyz()[1] - epc.GetXyz()[1], 2.0) +pow(atom.GetXyz()[2] - epc.GetXyz()[2], 2.0) ); this->distanceAtomsEpcs[a][b] = distance; } } } void Molecule::CalcBasics(){ this->CalcTotalNumberAOs(); this->CalcTotalNumberValenceElectrons(); this->CalcTotalCoreMass(); this->CalcBasicsConfiguration(); } void Molecule::CalcBasicsConfiguration(){ this->CalcXyzCOM(); this->CalcXyzCOC(); this->CalcDistanceAtoms(); this->CalcDistanceEpcs(); this->CalcDistanceAtomsEpcs(); } void Molecule::CalcTotalNumberAOs(){ this->totalNumberAOs = 0; for(int i=0; iatomVect->size(); i++){ (*this->atomVect)[i]->SetFirstAOIndex(totalNumberAOs); this->totalNumberAOs += (*this->atomVect)[i]->GetValenceSize(); } } void Molecule::CalcTotalNumberValenceElectrons(){ this->totalNumberValenceElectrons = 0; for(int i=0; iatomVect->size(); i++){ this->totalNumberValenceElectrons += (*this->atomVect)[i]->GetNumberValenceElectrons(); } } void Molecule::CalcTotalCoreMass(){ this->totalCoreMass = 0; for(int i=0; iatomVect->size(); i++){ const Atom& atom = *(*this->atomVect)[i]; double coreMass = atom.GetAtomicMass() - static_cast(atom.GetNumberValenceElectrons()); this->totalCoreMass += coreMass; } } void Molecule::OutputConfiguration() const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(this->messageAtomCoordinatesTitle); for(int a=0; aatomVect->size(); a++){ const Atom& atom = *(*this->atomVect)[a]; this->OutputLog(boost::format("%s\t%d\t%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n") % this->messageAtomCoordinates % a % AtomTypeStr(atom.GetAtomType()) % atom.GetXyz()[0] % atom.GetXyz()[1] % atom.GetXyz()[2] % (atom.GetXyz()[0]/ang2AU) % (atom.GetXyz()[1]/ang2AU) % (atom.GetXyz()[2]/ang2AU)); } this->OutputLog("\n"); } void Molecule::OutputMomenta() const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double fs2AU = Parameters::GetInstance()->GetFs2AU(); double gMolin2AU = Parameters::GetInstance()->GetGMolin2AU(); double momentumUnit2AU = ang2AU*gMolin2AU/fs2AU; this->OutputLog(this->messageAtomMomentaTitle); for(int a=0; aatomVect->size(); a++){ const Atom& atom = *(*this->atomVect)[a]; this->OutputLog(boost::format("%s\t%d\t%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n") % this->messageAtomMomenta % a % AtomTypeStr(atom.GetAtomType()) % (atom.GetPxyz()[0]/momentumUnit2AU) % (atom.GetPxyz()[1]/momentumUnit2AU) % (atom.GetPxyz()[2]/momentumUnit2AU) % atom.GetPxyz()[0] % atom.GetPxyz()[1] % atom.GetPxyz()[2]); } this->OutputLog("\n"); } void Molecule::OutputEpcs() const{ if(this->epcVect == NULL || this->epcVect->size() <= 0) {return;} double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(this->messageEpcConfiguration); this->OutputLog(this->messageEpcCoordinatesTitle); for(int a=0; aepcVect->size(); a++){ const Atom& atom = *(*this->epcVect)[a]; this->OutputLog(boost::format("%s\t%d\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\n") % this->messageEpcCoordinates % a % atom.GetCoreCharge() % atom.GetXyz()[0] % atom.GetXyz()[1] % atom.GetXyz()[2] % (atom.GetXyz()[0]/ang2AU) % (atom.GetXyz()[1]/ang2AU) % (atom.GetXyz()[2]/ang2AU)); } this->OutputLog("\n"); } void Molecule::OutputXyzCOM() const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(this->messageCOMTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n") % this->messageCOM % this->xyzCOM[0] % this->xyzCOM[1] % this->xyzCOM[2] % (this->xyzCOM[0]/ang2AU) % (this->xyzCOM[1]/ang2AU) % (this->xyzCOM[2]/ang2AU)); this->OutputLog("\n"); } void Molecule::OutputXyzCOC() const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(this->messageCOMTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n") % this->messageCOC % this->xyzCOC[0] % this->xyzCOC[1] % this->xyzCOC[2] % (this->xyzCOC[0]/ang2AU) % (this->xyzCOC[1]/ang2AU) % (this->xyzCOC[2]/ang2AU)); this->OutputLog("\n"); } void Molecule::OutputTotalNumberAtomsAOsValenceelectrons() const{ this->OutputLog(boost::format("%s%d\n") % this->messageTotalNumberAtoms % this->atomVect->size()); this->OutputLog(boost::format("%s%d\n") % this->messageTotalNumberAOs % this->totalNumberAOs); this->OutputLog(boost::format("%s%d\n\n") % this->messageTotalNumberValenceElectrons % this->totalNumberValenceElectrons); } void Molecule::OutputPrincipalAxes(double const* const* inertiaTensor, double const* inertiaMoments) const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double gMolin2AU = Parameters::GetInstance()->GetGMolin2AU(); this->OutputLog(this->messagePrincipalAxesTitle); for(int i=0; i<3; i++){ this->OutputLog(boost::format("%s\t%e\t%e\t%e\t%e\t\t%e\t%e\t%e\t%e\n") % this->messagePrincipalAxes % inertiaMoments[i] % inertiaTensor[i][0] % inertiaTensor[i][1] % inertiaTensor[i][2] % (inertiaMoments[i]/gMolin2AU) % (inertiaTensor[i][0]/ang2AU) % (inertiaTensor[i][1]/ang2AU) % (inertiaTensor[i][2]/ang2AU)); } this->OutputLog(this->messagePrincipalAxesNote); this->OutputLog("\n"); } void Molecule::OutputInertiaTensorOrigin(double* inertiaTensorOrigin) const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(this->messageInertiaTensorOriginTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n") % this->messageInertiaTensorOrigin % inertiaTensorOrigin[0] % inertiaTensorOrigin[1] % inertiaTensorOrigin[2] % (inertiaTensorOrigin[0]/ang2AU) % (inertiaTensorOrigin[1]/ang2AU) % (inertiaTensorOrigin[2]/ang2AU)); this->OutputLog("\n"); } void Molecule::CalcPrincipalAxes(){ this->OutputLog(this->messageStartPrincipalAxes); this->CalcXyzCOM(); double inertiaTensorOrigin[3] = {this->xyzCOM[0], this->xyzCOM[1], this->xyzCOM[2]}; if(Parameters::GetInstance()->GetInertiaTensorOrigin() != NULL){ inertiaTensorOrigin[0] = Parameters::GetInstance()->GetInertiaTensorOrigin()[0]; inertiaTensorOrigin[1] = Parameters::GetInstance()->GetInertiaTensorOrigin()[1]; inertiaTensorOrigin[2] = Parameters::GetInstance()->GetInertiaTensorOrigin()[2]; } double** inertiaTensor = NULL; double* inertiaMoments = NULL; try{ MallocerFreer::GetInstance()->Malloc(&inertiaTensor, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(&inertiaMoments, CartesianType_end); this->CalcInertiaTensor(inertiaTensor, inertiaTensorOrigin); bool calcEigenVectors = true; MolDS_wrappers::Lapack::GetInstance()->Dsyevd(inertiaTensor, inertiaMoments, 3, calcEigenVectors); this->OutputPrincipalAxes(inertiaTensor, inertiaMoments); this->OutputInertiaTensorOrigin(inertiaTensorOrigin); } catch(MolDSException ex){ this->FreeInertiaTensorMoments(&inertiaTensor, &inertiaMoments); throw ex; } this->FreeInertiaTensorMoments(&inertiaTensor, &inertiaMoments); this->OutputLog(this->messageDonePrincipalAxes); } void Molecule::CalcInertiaTensor(double** inertiaTensor, const double* inertiaTensorOrigin){ double x; double y; double z; double atomicMass; for(int a=0; aatomVect->size(); a++){ const Atom& atom = *(*this->atomVect)[a]; atomicMass = atom.GetAtomicMass(); x = atom.GetXyz()[0] - inertiaTensorOrigin[0]; y = atom.GetXyz()[1] - inertiaTensorOrigin[1]; z = atom.GetXyz()[2] - inertiaTensorOrigin[2]; inertiaTensor[0][0] += atomicMass*(y*y + z*z); inertiaTensor[0][1] -= atomicMass*x*y; inertiaTensor[0][2] -= atomicMass*x*z; inertiaTensor[1][0] -= atomicMass*y*x; inertiaTensor[1][1] += atomicMass*(x*x + z*z); inertiaTensor[1][2] -= atomicMass*y*z; inertiaTensor[2][0] -= atomicMass*z*x; inertiaTensor[2][1] -= atomicMass*z*y; inertiaTensor[2][2] += atomicMass*(x*x + y*y); } } void Molecule::FreeInertiaTensorMoments(double*** inertiaTensor, double** inertiaMoments){ MallocerFreer::GetInstance()->Free(inertiaTensor, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(inertiaMoments, CartesianType_end); } void Molecule::Rotate(){ this->OutputLog(this->messageStartRotate); // Default values are set if some conditions are not specified. this->CalcXyzCOM(); double rotatingOrigin[3] = {this->xyzCOM[0], this->xyzCOM[1], this->xyzCOM[2]}; if(Parameters::GetInstance()->GetRotatingOrigin() != NULL){ rotatingOrigin[0] = Parameters::GetInstance()->GetRotatingOrigin()[0]; rotatingOrigin[1] = Parameters::GetInstance()->GetRotatingOrigin()[1]; rotatingOrigin[2] = Parameters::GetInstance()->GetRotatingOrigin()[2]; } RotatingType rotatingType = Parameters::GetInstance()->GetRotatingType(); const double* rotatingAxis = Parameters::GetInstance()->GetRotatingAxis(); EularAngle rotatingEularAngles = Parameters::GetInstance()->GetRotatingEularAngles(); double rotatingAngle = Parameters::GetInstance()->GetRotatingAngle(); this->OutputRotatingConditions(rotatingType, rotatingOrigin, rotatingAxis, rotatingAngle, rotatingEularAngles); // rotate if(rotatingType == Axis){ EularAngle setZAxisEularAngles(rotatingAxis[0], rotatingAxis[1], rotatingAxis[2]); EularAngle angleAroundAxis; angleAroundAxis.SetAlpha(rotatingAngle); this->Rotate(setZAxisEularAngles, rotatingOrigin, Frame); this->Rotate(angleAroundAxis, rotatingOrigin, System); this->Rotate(setZAxisEularAngles, rotatingOrigin, System); } else if(rotatingType == Eular){ this->Rotate(rotatingEularAngles, rotatingOrigin, System); } this->OutputConfiguration(); this->OutputLog(this->messageDoneRotate); } /*** * rotatedObj == System: Molecule is rotated. * rotatedObj == Frame: De Cartesian is rotated. */ void Molecule::Rotate(EularAngle eularAngle, const double* rotatingOrigin, RotatedObjectType rotatedObj){ double rotatingMatrixAlpha[3][3]; double rotatingMatrixBeta[3][3]; double rotatingMatrixGamma[3][3]; double inv = 1.0; if(rotatedObj == System){ inv = -1.0; } CalcRotatingMatrix(rotatingMatrixAlpha, inv*eularAngle.GetAlpha(), ZAxis); CalcRotatingMatrix(rotatingMatrixBeta, inv*eularAngle.GetBeta(), YAxis); CalcRotatingMatrix(rotatingMatrixGamma, inv*eularAngle.GetGamma(), ZAxis); double temp1[3][3]; for(int i=0; i<3; i++){ for(int j=0; j<3; j++){ temp1[i][j] = 0.0; for(int k=0; k<3; k++){ if(rotatedObj == System){ temp1[i][j] += rotatingMatrixBeta[i][k] * rotatingMatrixGamma[k][j]; } else if(rotatedObj == Frame){ temp1[i][j] += rotatingMatrixBeta[i][k] * rotatingMatrixAlpha[k][j]; } } } } double temp2[3][3]; for(int i=0; i<3; i++){ for(int j=0; j<3; j++){ temp2[i][j] = 0.0; for(int k=0; k<3; k++){ if(rotatedObj == System){ temp2[i][j] += rotatingMatrixAlpha[i][k] * temp1[k][j]; } else if(rotatedObj == Frame){ temp2[i][j] += rotatingMatrixGamma[i][k] * temp1[k][j]; } } } } double rotatedXyz[3]; for(int i=0; iatomVect->size(); i++){ const Atom& atom = *(*this->atomVect)[i]; for(int j=0; j<3; j++){ rotatedXyz[j] = 0.0; for(int k=0; k<3; k++){ rotatedXyz[j] += temp2[j][k] * (atom.GetXyz()[k] - rotatingOrigin[k]); } } for(int j=0; j<3; j++){ atom.GetXyz()[j] = rotatedXyz[j] + rotatingOrigin[j]; } } } void Molecule::OutputRotatingConditions(RotatingType rotatingType, double const* rotatingOrigin, double const* rotatingAxis, double rotatingAngle, EularAngle rotatingEularAngles) const{ double angst2AU = Parameters::GetInstance()->GetAngstrom2AU(); double degree2Radian = Parameters::GetInstance()->GetDegree2Radian(); // type this->OutputLog(boost::format("%s%s\n\n") % this->messageRotatingType.c_str() % RotatingTypeStr(rotatingType)); // rotating origin this->OutputLog(this->messageRotatingOriginTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n\n") % this->messageRotatingOrigin % rotatingOrigin[0] % rotatingOrigin[1] % rotatingOrigin[2] % (rotatingOrigin[0]/angst2AU) % (rotatingOrigin[1]/angst2AU) % (rotatingOrigin[2]/angst2AU)); if(rotatingType == Axis){ // rotating axis this->OutputLog(this->messageRotatingAxisTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n\n") % this->messageRotatingAxis % rotatingAxis[0] % rotatingAxis[1] % rotatingAxis[2] % (rotatingAxis[0]/angst2AU) % (rotatingAxis[1]/angst2AU) % (rotatingAxis[2]/angst2AU)); // angle this->OutputLog(boost::format("%s%e\n\n") % this->messageRotatingAngle.c_str() % (rotatingAngle/degree2Radian)); } else if (rotatingType == Eular){ // Eular angles this->OutputLog(this->messageRotatingEularAnglesTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\n\n") % this->messageRotatingEularAngles % (rotatingEularAngles.GetAlpha()/degree2Radian) % (rotatingEularAngles.GetBeta()/degree2Radian) % (rotatingEularAngles.GetGamma()/degree2Radian)); } } void Molecule::Translate(){ this->OutputLog(this->messageStartTranslate); double x = Parameters::GetInstance()->GetTranslatingDifference()[0]; double y = Parameters::GetInstance()->GetTranslatingDifference()[1]; double z = Parameters::GetInstance()->GetTranslatingDifference()[2]; this->OutputTranslatingConditions(Parameters::GetInstance()->GetTranslatingDifference()); for(int i=0; iatomVect->size(); i++){ const Atom& atom = *(*this->atomVect)[i]; atom.GetXyz()[0] += x; atom.GetXyz()[1] += y; atom.GetXyz()[2] += z; } this->CalcXyzCOM(); this->CalcXyzCOC(); this->OutputConfiguration(); this->OutputXyzCOM(); this->OutputXyzCOC(); this->OutputLog(this->messageDoneTranslate); } void Molecule::OutputTranslatingConditions(double const* translatingDifference) const{ double angst2AU = Parameters::GetInstance()->GetAngstrom2AU(); this->OutputLog(this->messageTranslatingDifferenceTitle); this->OutputLog(boost::format("%s\t%e\t%e\t%e\t\t%e\t%e\t%e\n\n") % this->messageTranslatingDifference % translatingDifference[0] % translatingDifference[1] % translatingDifference[2] % (translatingDifference[0]/angst2AU) % (translatingDifference[1]/angst2AU) % (translatingDifference[2]/angst2AU)); } void Molecule::SynchronizeConfigurationTo(const Molecule& ref){ for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); const Atom& refAtom = *ref.GetAtom(a); for(int i=0; iCalcBasicsConfiguration(); } void Molecule::SynchronizeMomentaTo(const Molecule& ref){ for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); const Atom& refAtom = *ref.GetAtom(a); for(int i=0; iGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); const Atom& refAtom = *ref.GetAtom(a); for(int i=0; iCalcBasicsConfiguration(); } void Molecule::BroadcastConfigurationToAllProcesses(int root) const{ int numTransported = this->GetNumberAtoms()*CartesianType_end; double* tmp=NULL; try{ MolDS_base::MallocerFreer::GetInstance()->Malloc(&tmp, numTransported); for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); for(int i=0; iBroadcast(tmp, numTransported, root); for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); for(int i=0; iFree(&tmp, numTransported); throw ex; } MolDS_base::MallocerFreer::GetInstance()->Free(&tmp, numTransported); } void Molecule::BroadcastMomentaToAllProcesses(int root) const{ int numTransported = this->GetNumberAtoms()*CartesianType_end; double* tmp=NULL; try{ MolDS_base::MallocerFreer::GetInstance()->Malloc(&tmp, numTransported); for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); for(int i=0; iBroadcast(tmp, numTransported, root); for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); for(int i=0; iFree(&tmp, numTransported); throw ex; } MolDS_base::MallocerFreer::GetInstance()->Free(&tmp, numTransported); } void Molecule::BroadcastPhaseSpacePointToAllProcesses(int root) const{ int numTransported = 2*this->GetNumberAtoms()*CartesianType_end; double* tmp=NULL; try{ MolDS_base::MallocerFreer::GetInstance()->Malloc(&tmp, numTransported); for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); for(int i=0; iBroadcast(tmp, numTransported, root); for(int a=0; aGetNumberAtoms(); a++){ Atom& atom = *this->GetAtom(a); for(int i=0; iFree(&tmp, numTransported); throw ex; } MolDS_base::MallocerFreer::GetInstance()->Free(&tmp, numTransported); } } molds/src/base/Parameters.cpp0000644000175000017500000003305212255563414014576 0ustar mbamba//************************************************************************// // 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/src/base/Utilities.cpp0000644000175000017500000001000512255563414014437 0ustar mbamba//************************************************************************// // 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"Uncopyable.h" #include"PrintController.h" #include"MolDSException.h" #include"MallocerFreer.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"Utilities.h" using namespace std; namespace MolDS_base{ // output welcome message string Utilities::GetWelcomeMessage(){ return "\n\n >>>>> Welcome to the MolDS world at " + Utilities::GetDateString() + " <<<<<\n\n\n"; } // output farewell message string Utilities::GetFarewellMessage(time_t startTime, clock_t startTick, double ompStartTime, bool runingNormally){ time_t endTime; time(&endTime); clock_t endTick = clock(); double consumedTime = static_cast(endTick - startTick)/static_cast(CLOCKS_PER_SEC); double ompEndTime = omp_get_wtime(); stringstream ss; if(runingNormally){ ss << "\n\n >>>>> The MolDS finished normally! <<<<<\n"; } else{ ss << "\n\n >>>>> The MolDS finished abnormally.............. <<<<<\n"; } ss << " >>>>> CPU time: " << consumedTime << "[s]. <<<<<\n"; ss << " >>>>> Elapsed time: " << endTime - startTime << "[s]. <<<<<\n"; ss << " >>>>> Elapsed time(OMP): " << ompEndTime - ompStartTime << "[s]. <<<<<\n"; ss << " >>>>> See you. <<<<<\n\n\n"; return ss.str(); } // string of today string Utilities::GetDateString(){ time_t current; struct tm *local; char wday_name[][10] = {"Sun.", "Mon.", "Thu.", "Wed.", "Thu.", "Fri.", "Sat."}; time(¤t); local = localtime(¤t); stringstream ss; ss << local->tm_year + 1900 << "/" << local->tm_mon + 1 << "/" << local->tm_mday << "(" << wday_name[local->tm_wday] << ") "; ss << local->tm_hour << ":" << local->tm_min << ":" << local->tm_sec; return ss.str(); } // trim the string string Utilities::TrimString(const string str){ int nStart = 0; int nEnd = str.length() - 1; // left trim for(int n = 0; n < str.length(); n++ ){ if( str.data()[n] != ' ' ){ nStart = n; break; } } // right trim for(int n = str.length() - 1; n >= 0; n-- ){ if( str.data()[n] != ' ' ){ nEnd = n; break; } } return(str.substr( nStart, nEnd - nStart + 1 )); } string Utilities::Num2String(int number, int digit){ stringstream ss; int numberDigit = static_cast(log10(static_cast(number))) + 1; for(int i=0; i. // //************************************************************************// #include"Enums.h" #undef INCLUDED_ENUMS #define RENUMSTR_BODY 1 #include"Enums.h" molds/src/base/MolDS.cpp0000644000175000017500000002000412255563414013442 0ustar mbamba//************************************************************************// // 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 #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"../wrappers/Blas.h" #include"../wrappers/Lapack.h" #include"Utilities.h" #include"EularAngle.h" #include"Parameters.h" #include"RealSphericalHarmonicsIndex.h" #include"atoms/Atom.h" #include"factories/AtomFactory.h" #include"Molecule.h" #include"InputParser.h" #include"GTOExpansionSTO.h" #include"ElectronicStructure.h" #include"factories/ElectronicStructureFactory.h" #include"../md/MD.h" #include"../mc/MC.h" #include"../rpmd/RPMD.h" #include"../nasco/NASCO.h" #include"../optimization/Optimizer.h" #include"factories/OptimizerFactory.h" #include"MolDS.h" using namespace std; using namespace MolDS_base_factories; namespace MolDS_base{ void MolDS::Run(int argc, char *argv[]){ bool runsNormally(true); Molecule* molecule(NULL); // timer and initialize try{ this->Initialize(); molecule = new Molecule(); InputParser::GetInstance()->Parse(molecule, argc, argv); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); runsNormally = false; } // once electronic structure calculation if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == Once){ this->CalculateElectronicStructureOnce(molecule, &runsNormally); } // MD else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == MD){ this->DoMD(molecule, &runsNormally); } // MC else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == MC){ this->DoMC(molecule, &runsNormally); } // RPMD else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == RPMD){ this->DoRPMD(molecule, &runsNormally); } // NASCO else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == NASCO){ this->DoNASCO(molecule, &runsNormally); } // Optimization else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == Optimization){ this->OptimizeGeometry(molecule, &runsNormally); } // Diagonalize Inertia Tensor else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == PrincipalAxes ){ this->DiagonalizePrincipalAxes(molecule, &runsNormally); } // Translate molecule else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == Translate){ this->TranslateMolecule(molecule, &runsNormally); } // Rotate molecule else if(runsNormally && Parameters::GetInstance()->GetCurrentSimulation() == Rotate){ this->RotateMolecule(molecule, &runsNormally); } delete molecule; this->Finalize(runsNormally); } void MolDS::Initialize(){ // Welcome Messages this->OutputLog(Utilities::GetWelcomeMessage()); //timer set time(&this->startTime); this->startTick = clock(); this->ompStartTime = omp_get_wtime(); // declare MallocerFreer::GetInstance(); InputParser::GetInstance(); Parameters::GetInstance(); MolDS_wrappers::Blas::GetInstance(); MolDS_wrappers::Lapack::GetInstance(); GTOExpansionSTO::GetInstance(); } void MolDS::Finalize(bool runsNormally) const{ //Free GTOExpansionSTO::DeleteInstance(); MolDS_wrappers::Lapack::DeleteInstance(); MolDS_wrappers::Blas::DeleteInstance(); Parameters::DeleteInstance(); InputParser::DeleteInstance(); MallocerFreer::DeleteInstance(); // Farewell Messages this->OutputLog(Utilities::GetFarewellMessage(this->startTime, this->startTick, this->ompStartTime, runsNormally)); } void MolDS::CalculateElectronicStructureOnce(Molecule* molecule, bool* runsNormally) const{ try{ boost::shared_ptr electronicStructure(ElectronicStructureFactory::Create()); electronicStructure->SetMolecule(molecule); electronicStructure->DoSCF(); if(Parameters::GetInstance()->RequiresCIS()){ electronicStructure->DoCIS(); } } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::DoMC(Molecule* molecule, bool* runsNormally) const{ try{ boost::shared_ptr mc(new MolDS_mc::MC()); mc->SetMolecule(molecule); mc->DoMC(); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::DoMD(Molecule* molecule, bool* runsNormally) const{ try{ boost::shared_ptr md(new MolDS_md::MD()); md->SetMolecule(molecule); md->DoMD(); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::DoRPMD(Molecule* molecule, bool* runsNormally) const{ try{ boost::shared_ptr rpmd(new MolDS_rpmd::RPMD()); rpmd->DoRPMD(*molecule); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::DoNASCO(Molecule* molecule, bool* runsNormally) const{ try{ boost::shared_ptr nasco(new MolDS_nasco::NASCO()); nasco->DoNASCO(*molecule); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::OptimizeGeometry(Molecule* molecule, bool* runsNormally) const{ try{ boost::shared_ptr optimizer(OptimizerFactory::Create()); optimizer->Optimize(*molecule); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::DiagonalizePrincipalAxes(Molecule* molecule, bool* runsNormally) const{ try{ molecule->CalcPrincipalAxes(); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::TranslateMolecule(Molecule* molecule, bool* runsNormally) const{ try{ molecule->Translate(); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } void MolDS::RotateMolecule(Molecule* molecule, bool* runsNormally) const{ try{ molecule->Rotate(); } catch(MolDSException ex){ this->OutputLog(boost::format("%s\n") % ex.what()); *runsNormally = false; } } } molds/src/base/factories/0000755000175000017500000000000012255563414013743 5ustar mbambamolds/src/base/factories/OptimizerFactory.cpp0000644000175000017500000000703212255563414017763 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #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"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"../Molecule.h" #include"../ElectronicStructure.h" #include"../../optimization/Optimizer.h" #include"../../optimization/ConjugateGradient.h" #include"../../optimization/BFGS.h" #include"../../optimization/GEDIIS.h" #include"../../optimization/SteepestDescent.h" #include"OptimizerFactory.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_factories{ string OptimizerFactory::errorMessageNotEnableOptimizationMethod = "Error in base_factories::OptimizerFactory::Create: Not Enable OptimizationMethodType is set."; string OptimizerFactory::errorMessageOptimizationMethodType = "\tMethod = "; MolDS_optimization::Optimizer* OptimizerFactory::Create(OptimizationMethodType methodType){ MolDS_optimization::Optimizer* optimizer=NULL; if(methodType == ConjugateGradientMethod ){ optimizer = new MolDS_optimization::ConjugateGradient(); } else if(methodType == BFGSMethod ){ optimizer = new MolDS_optimization::BFGS(); } else if(methodType == GEDIISMethod ){ optimizer = new MolDS_optimization::GEDIIS(); } else if(methodType == SteepestDescentMethod ){ optimizer = new MolDS_optimization::SteepestDescent(); } else{ stringstream ss; ss << OptimizerFactory::errorMessageNotEnableOptimizationMethod << endl; ss << OptimizerFactory::errorMessageOptimizationMethodType << OptimizationMethodTypeStr(methodType) << endl; throw MolDSException(ss.str()); } return optimizer; } MolDS_optimization::Optimizer* OptimizerFactory::Create(){ return OptimizerFactory::Create(Parameters::GetInstance()->GetMethodOptimization()); } } molds/src/base/factories/ElectronicStructureFactory.h0000644000175000017500000000362212255563414021457 0ustar mbamba//************************************************************************// // 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_ELECTRONICSTRICTUREFACTORY #define INCLUDED_ELECTRONICSTRICTUREFACTORY namespace MolDS_base_factories{ // ElectronicStructureFactory is singleton class ElectronicStructureFactory{ public: static MolDS_base::ElectronicStructure* Create(MolDS_base::TheoryType theoryType); static MolDS_base::ElectronicStructure* Create(); private: ElectronicStructureFactory(); ~ElectronicStructureFactory(); static std::string errorMessageNotEnableTheory; static std::string errorMessageTheoryType; }; } #endif molds/src/base/factories/OptimizerFactory.h0000644000175000017500000000352712255563414017435 0ustar mbamba//************************************************************************// // 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_OPTIMIZER_FACTORY #define INCLUDED_OPTIMIZER_FACTORY namespace MolDS_base_factories{ class OptimizerFactory{ public: static MolDS_optimization::Optimizer* Create(MolDS_base::OptimizationMethodType methodType); static MolDS_optimization::Optimizer* Create(); private: OptimizerFactory(); ~OptimizerFactory(); static std::string errorMessageNotEnableOptimizationMethod; static std::string errorMessageOptimizationMethodType; }; } #endif molds/src/base/factories/ElectronicStructureFactory.cpp0000644000175000017500000000756412255563414022023 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"AtomFactory.h" #include"../Molecule.h" #include"../ElectronicStructure.h" #include"../../cndo/Cndo2.h" #include"../../indo/Indo.h" #include"../../zindo/ZindoS.h" #include"../../mndo/Mndo.h" #include"../../am1/Am1.h" #include"../../am1/Am1D.h" #include"../../pm3/Pm3.h" #include"../../pm3/Pm3D.h" #include"../../pm3/Pm3Pddg.h" #include"ElectronicStructureFactory.h" using namespace std; using namespace MolDS_base; namespace MolDS_base_factories{ string ElectronicStructureFactory::errorMessageNotEnableTheory = "Error in base::ElectronicStructureFactory::Create: Not Enable TheoryType is set."; string ElectronicStructureFactory::errorMessageTheoryType = "\ttheory type = "; ElectronicStructure* ElectronicStructureFactory::Create(TheoryType theoryType){ ElectronicStructure* electronicStructure=NULL; if(theoryType == CNDO2 ){ electronicStructure = new MolDS_cndo::Cndo2(); } else if(theoryType == INDO ){ electronicStructure = new MolDS_indo::Indo(); } else if(theoryType == ZINDOS ){ electronicStructure = new MolDS_zindo::ZindoS(); } else if(theoryType == MNDO ){ electronicStructure = new MolDS_mndo::Mndo(); } else if(theoryType == AM1 ){ electronicStructure = new MolDS_am1::Am1(); } else if(theoryType == AM1D ){ electronicStructure = new MolDS_am1::Am1D(); } else if(theoryType == PM3 ){ electronicStructure = new MolDS_pm3::Pm3(); } else if(theoryType == PM3D ){ electronicStructure = new MolDS_pm3::Pm3D(); } else if(theoryType == PM3PDDG ){ electronicStructure = new MolDS_pm3::Pm3Pddg(); } else{ stringstream ss; ss << ElectronicStructureFactory::errorMessageNotEnableTheory << endl; ss << ElectronicStructureFactory::errorMessageTheoryType << TheoryTypeStr(theoryType) << endl; throw MolDSException(ss.str()); } return electronicStructure; } ElectronicStructure* ElectronicStructureFactory::Create(){ return ElectronicStructureFactory::Create(Parameters::GetInstance()->GetCurrentTheory()); } } molds/src/base/factories/AtomFactory.cpp0000644000175000017500000001043112255563414016676 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"../atoms/Hatom.h" #include"../atoms/Liatom.h" #include"../atoms/Catom.h" #include"../atoms/Natom.h" #include"../atoms/Oatom.h" #include"../atoms/Satom.h" #include"../atoms/mm/EnvironmentalPointCharge.h" #include"AtomFactory.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; using namespace MolDS_base_atoms_mm; namespace MolDS_base_factories{ string AtomFactory::errorMessageNotEnableAtom = "Error in base::AtomFactory::Create: Not Enable AtomType is set."; string AtomFactory::errorMessageNotEnvironmentalPointCharge = "Error in base::AtomFactory::Create: Not Environmental point charge is set."; string AtomFactory::errorMessageAtomType = "\tatom type = "; Atom* AtomFactory::Create(AtomType atomType, int index, double x, double y, double z, double px, double py, double pz){ Atom* atom=NULL; if(atomType == H){ atom = new Hatom(index); } else if(atomType == Li){ atom = new Liatom(index); } else if(atomType == C){ atom = new Catom(index); } else if(atomType == N){ atom = new Natom(index); } else if(atomType == O){ atom = new Oatom(index); } else if(atomType == S){ atom = new Satom(index); } else{ stringstream ss; ss << AtomFactory::errorMessageNotEnableAtom << endl; ss << AtomFactory::errorMessageAtomType << AtomTypeStr(atomType) << endl; throw MolDSException(ss.str()); } atom->SetXyz(x, y, z); atom->SetPxyz(px, py, pz); return atom; } Atom* AtomFactory::Create(AtomType atomType, int index, double x, double y, double z, double px, double py, double pz, double charge){ Atom* atom=NULL; if(atomType == EPC){ atom = new EnvironmentalPointCharge(index); } else{ stringstream ss; ss << AtomFactory::errorMessageNotEnvironmentalPointCharge << endl; ss << AtomFactory::errorMessageAtomType << AtomTypeStr(atomType) << endl; throw MolDSException(ss.str()); } atom->SetXyz(x, y, z); atom->SetPxyz(px, py, pz); atom->SetCoreCharge(charge); return atom; } Atom* AtomFactory::Create(AtomType atomType, int index, double x, double y, double z){ double px=0.0; double py=0.0; double pz=0.0; return AtomFactory::Create(atomType, index, x, y, z, px, py, pz); } Atom* AtomFactory::Create(AtomType atomType, int index, double x, double y, double z, double charge){ double px=0.0; double py=0.0; double pz=0.0; return AtomFactory::Create(atomType, index, x, y, z, px, py, pz, charge); } } molds/src/base/factories/AtomFactory.h0000644000175000017500000000635212255563414016352 0ustar mbamba//************************************************************************// // 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_ATOMFACTORY #define INCLUDED_ATOMFACTORY namespace MolDS_base_factories{ // AtomFactory is singleton class AtomFactory{ public: static MolDS_base_atoms::Atom* Create(MolDS_base::AtomType atomType, int index, double x, double y, double z, double px, double py, double pz); static MolDS_base_atoms::Atom* Create(MolDS_base::AtomType atomType, int index, double x, double y, double z, double px, double py, double pz, double charge); static MolDS_base_atoms::Atom* Create(MolDS_base::AtomType atomType, int index, double x, double y, double z); static MolDS_base_atoms::Atom* Create(MolDS_base::AtomType atomType, int index, double x, double y, double z, double charge); private: AtomFactory(); ~AtomFactory(); static std::string errorMessageNotEnableAtom; static std::string errorMessageNotEnvironmentalPointCharge; static std::string errorMessageAtomType; }; } #endif molds/src/base/EularAngle.h0000644000175000017500000000377212255563414014165 0ustar mbamba//************************************************************************// // 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_EULARANGLE #define INCLUDED_EULARANGLE namespace MolDS_base{ class EularAngle{ public: EularAngle(); EularAngle(double x, double y, double z); explicit EularAngle(double* angles); double GetAlpha() const{return this->alpha;} double GetBeta() const{return this->beta;} double GetGamma() const{return this->gamma;} void SetAlpha(double alpha){this->alpha = alpha;} void SetBeta (double beta) {this->beta = beta;} void SetGamma(double gamma){this->gamma = gamma;} private: std::string errorMessageInvalidXYZ; double alpha; double beta; double gamma; void SetMessage(); }; } #endif molds/src/base/loggers/0000755000175000017500000000000012255563414013426 5ustar mbambamolds/src/base/loggers/DensityLogger.cpp0000644000175000017500000003401312255563414016712 0ustar mbamba//************************************************************************// // 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 #include"../../config.h" #include"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../Utilities.h" #include"../MallocerFreer.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"../Molecule.h" #include"DensityLogger.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_base_loggers{ DensityLogger::DensityLogger(const Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix, TheoryType theory){ this->molecule = &molecule; this->fockMatrix = fockMatrix; this->cisMatrix = cisMatrix; this->theory = theory; //this->OutputLog("Density logger is created.\n"); } DensityLogger::DensityLogger(){ //this->OutputLog("Density loger is created.\n"); } DensityLogger::~DensityLogger(){ //this->OutputLog("Density logger is deleted.\n"); } void DensityLogger::SetMessages(){ this->messageCubeHeaderComment2 = "outer loop:x, middle loop:y, inner loop:z\n"; this->messageSkippedElecStateIndex = "\t\tBad electronic state is skipped. The skipped electronic state: "; this->messageUnitSec = "[s]."; this->stringCubeExtension = ".cube"; } void DensityLogger::DrawDensity(int elecStateIndex) const{ vector elecStateIndeces; elecStateIndeces.push_back(elecStateIndex); this->DrawDensity(elecStateIndeces); } void DensityLogger::DrawDensity(vector elecStateIndeces) const{ this->MatricesNullCheck(); this->OutputLog(this->messageStartDensityPlot); double ompStartTime = omp_get_wtime(); double**** activeOccMOs=NULL; double**** activeVirMOs=NULL; // set frame basics double dx=0.0, dy=0.0, dz=0.0; double origin[CartesianType_end] = {0.0, 0.0, 0.0}; this->CalcGridDisplacement(&dx, &dy, &dz); this->CalcOrigin(origin); try{ // calc. active MOs this->MallocTemporaryActiveMOs(&activeOccMOs, &activeVirMOs); this->CalcActiveMOs(activeOccMOs, activeVirMOs, dx, dy, dz, origin, *this->molecule, this->fockMatrix, this->cisMatrix); // density output stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int n=0; nGetNumberExcitedStatesCIS() < elecStateIndeces[n] || groundState == elecStateIndeces[n]){ this->OutputLog(boost::format("%s%d\n") % this->messageSkippedElecStateIndex.c_str() % elecStateIndeces[n]) ; continue; } // open the cube file int digit=5; string fileName = this->GetFileName(elecStateIndeces[n], digit); ofstream ofs(fileName.c_str()); // output feader and molecule to the cube file this->OutputHeaderToFile(ofs, origin, dx, dy, dz); this->OutputMoleculeToFile(ofs, *this->molecule); // output grid data to the cube file int lineBreakCounter=0; for(int ix=0; ixGetGridNumber()[XAxis]; ix++){ double x = origin[XAxis] + dx*static_cast(ix); for(int iy=0; iyGetGridNumber()[YAxis]; iy++){ double y = origin[YAxis] + dy*static_cast(iy); for(int iz=0; izGetGridNumber()[ZAxis]; iz++){ double z = origin[ZAxis] + dz*static_cast(iz); double density = this->GetDensityValue(elecStateIndeces[n], activeOccMOs, activeVirMOs, this->cisMatrix, ix, iy, iz); ofs << boost::format("\t%e") % density ; lineBreakCounter++; if(lineBreakCounter%6==0){ ofs << endl; lineBreakCounter=0; } } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } catch(MolDSException ex){ this->FreeTemporaryActiveMOs(&activeOccMOs, &activeVirMOs); throw ex; } this->FreeTemporaryActiveMOs(&activeOccMOs, &activeVirMOs); double ompEndTime = omp_get_wtime(); this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeDensityPlot.c_str() % (ompEndTime - ompStartTime) % this->messageUnitSec.c_str() % this->messageEndDensityPlot.c_str()); } void DensityLogger::CalcActiveMOs(double**** activeOccMOs, double**** activeVirMOs, double dx, double dy, double dz, double const* origin, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix) const{ int numberOcc = molecule.GetTotalNumberValenceElectrons()/2; for(int i=0; iGetActiveOccCIS(); i++){ int moI = numberOcc - (i+1); for(int ix=0; ixGetGridNumber()[XAxis]; ix++){ double x = origin[XAxis] + dx*static_cast(ix); for(int iy=0; iyGetGridNumber()[YAxis]; iy++){ double y = origin[YAxis] + dy*static_cast(iy); for(int iz=0; izGetGridNumber()[ZAxis]; iz++){ double z = origin[ZAxis] + dz*static_cast(iz); activeOccMOs[i][ix][iy][iz] = this->GetMOValue(moI, molecule, fockMatrix, x, y, z); } } } } for(int a=0; aGetActiveVirCIS(); a++){ int moA = numberOcc + a; for(int ix=0; ixGetGridNumber()[XAxis]; ix++){ double x = origin[XAxis] + dx*static_cast(ix); for(int iy=0; iyGetGridNumber()[YAxis]; iy++){ double y = origin[YAxis] + dy*static_cast(iy); for(int iz=0; izGetGridNumber()[ZAxis]; iz++){ double z = origin[ZAxis] + dz*static_cast(iz); activeVirMOs[a][ix][iy][iz] = this->GetMOValue(moA, molecule, fockMatrix, x, y, z); } } } } } void DensityLogger::MallocTemporaryActiveMOs(double***** activeOccMOs, double***** activeVirMOs) const{ MallocerFreer::GetInstance()->Malloc(activeOccMOs, Parameters::GetInstance()->GetActiveOccCIS(), this->GetGridNumber()[XAxis], this->GetGridNumber()[YAxis], this->GetGridNumber()[ZAxis]); MallocerFreer::GetInstance()->Malloc(activeVirMOs, Parameters::GetInstance()->GetActiveVirCIS(), this->GetGridNumber()[XAxis], this->GetGridNumber()[YAxis], this->GetGridNumber()[ZAxis]); } void DensityLogger::FreeTemporaryActiveMOs(double***** activeOccMOs, double***** activeVirMOs) const{ MallocerFreer::GetInstance()->Free(activeOccMOs, Parameters::GetInstance()->GetActiveOccCIS(), this->GetGridNumber()[XAxis], this->GetGridNumber()[YAxis], this->GetGridNumber()[ZAxis]); MallocerFreer::GetInstance()->Free(activeVirMOs, Parameters::GetInstance()->GetActiveVirCIS(), this->GetGridNumber()[XAxis], this->GetGridNumber()[YAxis], this->GetGridNumber()[ZAxis]); } void DensityLogger::CalcGridDisplacement(double* dx, double* dy, double* dz) const{ *dx = this->GetFrameLength()[XAxis]/static_cast(this->GetGridNumber()[XAxis]); *dy = this->GetFrameLength()[YAxis]/static_cast(this->GetGridNumber()[YAxis]); *dz = this->GetFrameLength()[ZAxis]/static_cast(this->GetGridNumber()[ZAxis]); } void DensityLogger::CalcOrigin(double* origin) const{ for(int i=0; imolecule->GetXyzCOC()[i]; origin[i] -= 0.5*this->GetFrameLength()[i]; } } double DensityLogger::GetMOValue(int moIndex, const MolDS_base::Molecule& molecule, double const* const* forckMatrix, double x, double y, double z) const{ double moValue = 0.0; for(int a=0; amolecule->GetNumberAtoms(); a++){ Atom* atomA = this->molecule->GetAtom(a); int firstAOIndexA = atomA->GetFirstAOIndex(); int numberAOsA = atomA->GetValenceSize(); for(int mu=firstAOIndexA; muGetAtomicBasisValue(x, y, z, mu-firstAOIndexA, this->theory); moValue += fockMatrix[moIndex][mu]*aoValue; } } return moValue; } void DensityLogger::OutputHeaderToFile(ofstream& ofs, double const* origin, double dx, double dy, double dz) const{ int gridNumber[CartesianType_end] = {this->GetGridNumber()[XAxis], this->GetGridNumber()[YAxis], this->GetGridNumber()[ZAxis]}; char data[1000] = ""; // output header to the cube file ofs << this->messageCubeHeaderComment1; ofs << this->messageCubeHeaderComment2; sprintf(data,"\t%d\t%e\t%e\t%e\n", this->molecule->GetNumberAtoms(), origin[XAxis], origin[YAxis], origin[ZAxis]); ofs << string(data); memset(data,0,sizeof(data)); sprintf(data,"\t%d\t%e\t%e\t%e\n", gridNumber[XAxis], dx, 0.0, 0.0); ofs << string(data); memset(data,0,sizeof(data)); sprintf(data,"\t%d\t%e\t%e\t%e\n", gridNumber[YAxis], 0.0, dy, 0.0); ofs << string(data); memset(data,0,sizeof(data)); sprintf(data,"\t%d\t%e\t%e\t%e\n", gridNumber[ZAxis], 0.0, 0.0, dz); ofs << string(data); } void DensityLogger::OutputMoleculeToFile(ofstream& ofs, const Molecule& molecule) const{ char data[1000] = ""; // output molecule to the cube file for(int a=0; acisMatrix == NULL){ stringstream ss; ss << this->errorMessageCISMatrixNULL; throw MolDSException(ss.str()); } if(this->fockMatrix == NULL){ stringstream ss; ss << this->errorMessageFockMatrixNULL; throw MolDSException(ss.str()); } } } molds/src/base/loggers/DensityLogger.h0000644000175000017500000001046612255563414016365 0ustar mbamba//************************************************************************// // 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_DENSITY_LOGGER #define INCLUDED_DENSITY_LOGGER namespace MolDS_base_loggers{ class DensityLogger: public MolDS_base::PrintController{ public: DensityLogger(const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix, MolDS_base::TheoryType theory); virtual ~DensityLogger(); void DrawDensity(int elecStateIndex) const; void DrawDensity(std::vector elecStateIndeces) const; protected: std::string errorMessageCISMatrixNULL; std::string errorMessageFockMatrixNULL; std::string messageCubeHeaderComment1; std::string messageStartDensityPlot; std::string messageEndDensityPlot; std::string messageOmpElapsedTimeDensityPlot; std::string stringCubeExtension; DensityLogger(); void SetMessages(); double GetMOValue(int moIndex, const MolDS_base::Molecule& molecule, double const* const* fockmatrix, double x, double y, double z) const; virtual std::string GetFileName(int elecStateIndex, int digit) const = 0; virtual double GetDensityValue(int elecStateIndex, double const* const* const* const* activeOccMOs, double const* const* const* const* activeVirMOs, double const* const* cisMatrix, int ix, int iy, int iz) const =0; virtual double const* GetFrameLength() const =0; virtual int const* GetGridNumber() const =0; private: std::string messageCubeHeaderComment2; std::string messageSkippedElecStateIndex; std::string messageUnitSec; MolDS_base::Molecule const* molecule; double const* const* fockMatrix; double const* const* cisMatrix; MolDS_base::TheoryType theory; void MatricesNullCheck() const; void CalcGridDisplacement(double* dx, double* dy, double* dz) const; void CalcOrigin(double* origin) const; void OutputHeaderToFile(std::ofstream& ofs, double const* origin, double dx, double dy, double dz) const; void OutputMoleculeToFile(std::ofstream& ofs, const MolDS_base::Molecule& molecule)const ; void CalcActiveMOs(double**** activeOccMOs, double**** activeVirMOs, double dx, double dy, double dz, double const* origin, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix) const; void MallocTemporaryActiveMOs(double***** activeOccMOs, double***** activeVirMOs) const; void FreeTemporaryActiveMOs(double***** activeOccMOs, double***** activeVirMOs) const; }; } #endif molds/src/base/loggers/ParticleDensityLogger.h0000644000175000017500000000503512255563414020045 0ustar mbamba//************************************************************************// // 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_PARTICLE_DENSITY_LOGGER #define INCLUDED_PARTICLE_DENSITY_LOGGER namespace MolDS_base_loggers{ class ParticleDensityLogger: public DensityLogger{ public: ParticleDensityLogger(const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix, MolDS_base::TheoryType theory); ~ParticleDensityLogger(); protected: void SetMessages(); double GetDensityValue(int elecStateIndex, double const* const* const* const* activeOccMOs, double const* const* const* const* activeVirMOs, double const* const* cisMatrix, int ix, int iy, int iz) const; std::string GetFileName(int elecStateIndex, int digit) const; double const* GetFrameLength() const{return MolDS_base::Parameters::GetInstance()->GetFrameLengthParticlePlot();} int const* GetGridNumber() const{return MolDS_base::Parameters::GetInstance()->GetGridNumberParticlePlot();} private: ParticleDensityLogger(); }; } #endif molds/src/base/loggers/ParticleDensityLogger.cpp0000644000175000017500000001207312255563414020400 0ustar mbamba//************************************************************************// // 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 #include"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../Utilities.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"../Molecule.h" #include"DensityLogger.h" #include"ParticleDensityLogger.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_base_loggers{ ParticleDensityLogger::ParticleDensityLogger(const Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix, TheoryType theory) : DensityLogger(molecule, fockMatrix, cisMatrix, theory){ this->SetMessages(); //this->OutputLog("Particle density logger is created.\n"); } ParticleDensityLogger::ParticleDensityLogger(){ //this->OutputLog("Particle density logger is created.\n"); } ParticleDensityLogger::~ParticleDensityLogger(){ //this->OutputLog("Particle density logger is deleted.\n"); } void ParticleDensityLogger::SetMessages(){ DensityLogger::SetMessages(); this->errorMessageCISMatrixNULL = "Error in base::logger::ParticleDensityPlot::DrawDensity: CIS Matrix is NULL.\n"; this->errorMessageFockMatrixNULL = "Error in base::logger::ParticleDensityPlot::DrawDensity: Fock Matrix is NULL.\n"; this->messageCubeHeaderComment1 = "MolDS cube file (in atomic units) for Particle density.\n"; this->messageStartDensityPlot = "\t== START: Particle density plot ==\n"; this->messageEndDensityPlot = "\t== DONE: Particle density plot ==\n\n"; this->messageOmpElapsedTimeDensityPlot = "\t\tElapsed time(omp) for the Particle density plot = "; } double ParticleDensityLogger::GetDensityValue(int elecStateIndex, double const* const* const* const* activeOccMOs, double const* const* const* const* activeVirMOs, double const* const* cisMatrix, int ix, int iy, int iz) const{ double density = 0.0; int excitedStateIndex = elecStateIndex-1; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); for(int i=0; iGetFileNamePrefixParticlePlot(); fileName << Utilities::Num2String(elecStateIndex,digit); fileName << this->stringCubeExtension; return fileName.str(); } } molds/src/base/loggers/HoleDensityLogger.cpp0000644000175000017500000001171312255563414017524 0ustar mbamba//************************************************************************// // 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 #include"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../Utilities.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"../Molecule.h" #include"DensityLogger.h" #include"HoleDensityLogger.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_base_loggers{ HoleDensityLogger::HoleDensityLogger(const Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix, TheoryType theory) : DensityLogger(molecule, fockMatrix, cisMatrix, theory){ this->SetMessages(); //this->OutputLog("Hole density logger is created.\n"); } HoleDensityLogger::HoleDensityLogger(){ //this->OutputLog("Hole density logger is created.\n"); } HoleDensityLogger::~HoleDensityLogger(){ //this->OutputLog("Hole density logger is deleted.\n"); } void HoleDensityLogger::SetMessages(){ DensityLogger::SetMessages(); this->errorMessageCISMatrixNULL = "Error in base::logger::HoleDensityPlot::DrawDensity: CIS Matrix is NULL.\n"; this->errorMessageFockMatrixNULL = "Error in base::logger::HoleDensityPlot::DrawDensity: Fock Matrix is NULL.\n"; this->messageCubeHeaderComment1 = "MolDS cube file (in atomic units) for Hole density.\n"; this->messageStartDensityPlot = "\t== START: Hole density plot ==\n"; this->messageEndDensityPlot = "\t== DONE: Hole density plot ==\n\n"; this->messageOmpElapsedTimeDensityPlot = "\t\tElapsed time(omp) for the Hole density plot = "; } double HoleDensityLogger::GetDensityValue(int elecStateIndex, double const* const* const* const* activeOccMOs, double const* const* const* const* activeVirMOs, double const* const* cisMatrix, int ix, int iy, int iz) const{ double density = 0.0; int excitedStateIndex = elecStateIndex-1; int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); for(int i=0; iGetFileNamePrefixHolePlot(); fileName << Utilities::Num2String(elecStateIndex,digit); fileName << this->stringCubeExtension; return fileName.str(); } } molds/src/base/loggers/HoleDensityLogger.h0000644000175000017500000000476112255563414017176 0ustar mbamba//************************************************************************// // 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_HOLE_DENSITY_LOGGER #define INCLUDED_HOLE_DENSITY_LOGGER namespace MolDS_base_loggers{ class HoleDensityLogger: public DensityLogger{ public: HoleDensityLogger(const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* cisMatrix, MolDS_base::TheoryType theory); ~HoleDensityLogger(); protected: void SetMessages(); double GetDensityValue(int elecStateIndex, double const* const* const* const* activeOccMOs, double const* const* const* const* activeVirMOs, double const* const* cisMatrix, int ix, int iy, int iz) const; std::string GetFileName(int elecStateIndex, int digit) const; double const* GetFrameLength() const{return MolDS_base::Parameters::GetInstance()->GetFrameLengthHolePlot();} int const* GetGridNumber() const{return MolDS_base::Parameters::GetInstance()->GetGridNumberHolePlot();} private: HoleDensityLogger(); }; } #endif molds/src/base/loggers/MOLogger.h0000644000175000017500000000571212255563414015257 0ustar mbamba//************************************************************************// // 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_MOLOGGER #define INCLUDED_MOLOGGER namespace MolDS_base_loggers{ class MOLogger: public MolDS_base::PrintController{ public: MOLogger(const MolDS_base::Molecule& molecule, double const* const* fockMatrix, MolDS_base::TheoryType theory); void DrawMO(int moIndex); void DrawMO(std::vector moIndeces); private: std::string errorMessageFockMatrixNULL; std::string messageCubeHeaderComment1; std::string messageCubeHeaderComment2; std::string messageStartMOPlot; std::string messageEndMOPlot; std::string messageSkippedMOIndex; std::string messageOmpElapsedTimeMOPlot; std::string messageUnitSec; std::string stringCubeExtension; MOLogger(); MolDS_base::Molecule const* molecule; double const* const* fockMatrix; MolDS_base::TheoryType theory; void MatricesNullCheck() const; void SetMessages(); void CalcGridDisplacement(double* dx, double* dy, double* dz) const; void CalcOrigin(double* origin) const; std::string GetFileName(int moIndex, int digit) const; void OutputHeaderToFile(std::ofstream& ofs, double const* origin, double dx, double dy, double dz) const; void OutputMoleculeToFile(std::ofstream& ofs, const MolDS_base::Molecule& molecule) const; double GetMoValue(int moIndex, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double x, double y, double z) const; }; } #endif molds/src/base/loggers/MOLogger.cpp0000644000175000017500000002352012255563414015607 0ustar mbamba//************************************************************************// // 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 #include"../../config.h" #include"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"../MallocerFreer.h" #include"../../mpi/MpiInt.h" #include"../../mpi/MpiProcess.h" #include"../Utilities.h" #include"../EularAngle.h" #include"../Parameters.h" #include"../RealSphericalHarmonicsIndex.h" #include"../atoms/Atom.h" #include"../Molecule.h" #include"MOLogger.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_base_loggers{ MOLogger::MOLogger(const Molecule& molecule, double const* const* fockMatrix, TheoryType theory){ this->molecule = &molecule; this->fockMatrix = fockMatrix; this->theory = theory; this->SetMessages(); } MOLogger::MOLogger(){ } void MOLogger::SetMessages(){ this->stringCubeExtension = ".cube"; this->errorMessageFockMatrixNULL = "Error in base::logger::MOLogger::DrawMO: Fock Matrix is NULL.\n"; this->messageCubeHeaderComment1 = "MolDS cube file (in atomic units).\n"; this->messageCubeHeaderComment2 = "outer loop:x, middle loop:y, inner loop:z\n"; this->messageStartMOPlot = "\t== START: MO Plot ==\n"; this->messageEndMOPlot = "\t== DONE: MO Plot ==\n\n"; this->messageSkippedMOIndex = "\t\tBad MO-index is skipped. The skipped MO-index: "; this->messageOmpElapsedTimeMOPlot = "\t\tElapsed time(omp) for the MO plot = "; this->messageUnitSec = "[s]."; } void MOLogger::DrawMO(int moIndex){ vector moIndeces; moIndeces.push_back(moIndex); this->DrawMO(moIndeces); } void MOLogger::DrawMO(vector moIndeces){ this->MatricesNullCheck(); this->OutputLog(this->messageStartMOPlot); double ompStartTime = omp_get_wtime(); // set frame basics double dx=0.0, dy=0.0, dz=0.0; double origin[CartesianType_end] = {0.0, 0.0, 0.0}; this->CalcGridDisplacement(&dx, &dy, &dz); this->CalcOrigin(origin); // MO output stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=0; imolecule->GetTotalNumberAOs() <= moIndeces[i]){ this->OutputLog(boost::format("%s%d\n") % this->messageSkippedMOIndex.c_str() % moIndeces[i]) ; continue; } // open the cube file int digit = 5; string fileName = this->GetFileName(moIndeces[i], digit); ofstream ofs(fileName.c_str()); // output feader and molecule to the cube file this->OutputHeaderToFile(ofs, origin, dx, dy, dz); this->OutputMoleculeToFile(ofs, *this->molecule); // output grid data to the cube file int lineBreakCounter=0; for(int ix=0; ixGetGridNumberMOPlot()[XAxis]; ix++){ double x = origin[XAxis] + dx*static_cast(ix); for(int iy=0; iyGetGridNumberMOPlot()[YAxis]; iy++){ double y = origin[YAxis] + dy*static_cast(iy); for(int iz=0; izGetGridNumberMOPlot()[ZAxis]; iz++){ double z = origin[ZAxis] + dz*static_cast(iz); double moValue = this->GetMoValue(moIndeces[i], *this->molecule, this->fockMatrix, x, y, z); ofs << boost::format("\t%e") % moValue ; lineBreakCounter++; if(lineBreakCounter%6==0){ ofs << endl; lineBreakCounter=0; } } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } double ompEndTime = omp_get_wtime(); this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeMOPlot.c_str() % (ompEndTime - ompStartTime) % this->messageUnitSec.c_str() % this->messageEndMOPlot.c_str()); } string MOLogger::GetFileName(int moIndex, int digit) const{ stringstream fileName; fileName << Parameters::GetInstance()->GetFileNamePrefixMOPlot(); fileName << Utilities::Num2String(moIndex,digit); fileName << this->stringCubeExtension; return fileName.str(); } void MOLogger::OutputHeaderToFile(ofstream& ofs, double const* origin, double dx, double dy, double dz) const{ int gridNumber[CartesianType_end] = {Parameters::GetInstance()->GetGridNumberMOPlot()[XAxis], Parameters::GetInstance()->GetGridNumberMOPlot()[YAxis], Parameters::GetInstance()->GetGridNumberMOPlot()[ZAxis]}; char data[1000] = ""; // output header to the cube file ofs << this->messageCubeHeaderComment1; ofs << this->messageCubeHeaderComment2; sprintf(data,"\t%d\t%e\t%e\t%e\n", this->molecule->GetNumberAtoms(), origin[XAxis], origin[YAxis], origin[ZAxis]); ofs << string(data); memset(data,0,sizeof(data)); sprintf(data,"\t%d\t%e\t%e\t%e\n", gridNumber[XAxis], dx, 0.0, 0.0); ofs << string(data); memset(data,0,sizeof(data)); sprintf(data,"\t%d\t%e\t%e\t%e\n", gridNumber[YAxis], 0.0, dy, 0.0); ofs << string(data); memset(data,0,sizeof(data)); sprintf(data,"\t%d\t%e\t%e\t%e\n", gridNumber[ZAxis], 0.0, 0.0, dz); ofs << string(data); } void MOLogger::OutputMoleculeToFile(ofstream& ofs, const Molecule& molecule) const{ char data[1000] = ""; // output molecule to the cube file for(int a=0; aGetAtomType()+1, atomA->GetNumberValenceElectrons(), atomA->GetXyz()[XAxis], atomA->GetXyz()[YAxis], atomA->GetXyz()[ZAxis]); ofs << string(data); } } void MOLogger::CalcOrigin(double* origin) const{ for(int i=0; imolecule->GetXyzCOC()[i]; origin[i] -= 0.5*Parameters::GetInstance()->GetFrameLengthMOPlot()[i]; } } void MOLogger::MatricesNullCheck() const{ // NULL check if(this->fockMatrix == NULL){ stringstream ss; ss << this->errorMessageFockMatrixNULL; throw MolDSException(ss.str()); } } void MOLogger::CalcGridDisplacement(double* dx, double* dy, double* dz) const{ *dx = Parameters::GetInstance()->GetFrameLengthMOPlot()[XAxis] /static_cast(Parameters::GetInstance()->GetGridNumberMOPlot()[XAxis]); *dy = Parameters::GetInstance()->GetFrameLengthMOPlot()[YAxis] /static_cast(Parameters::GetInstance()->GetGridNumberMOPlot()[YAxis]); *dz = Parameters::GetInstance()->GetFrameLengthMOPlot()[ZAxis] /static_cast(Parameters::GetInstance()->GetGridNumberMOPlot()[ZAxis]); } double MOLogger::GetMoValue(int moIndex, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double x, double y, double z) const{ double moValue = 0.0; for(int a=0; aGetFirstAOIndex(); int numberAOsA = atomA->GetValenceSize(); for(int mu=firstAOIndexA; muGetAtomicBasisValue(x, y, z, mu-firstAOIndexA, this->theory); moValue += fockMatrix[moIndex][mu]*aoValue; } } return moValue; } } molds/src/base/RealSphericalHarmonicsIndex.h0000644000175000017500000000357312255563414017517 0ustar mbamba//************************************************************************// // 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_REAL_SHPERICAL_HARMONICS_INDEX #define INCLUDED_REAL_SHPERICAL_HARMONICS_INDEX namespace MolDS_base{ // l and m correspond to l and m in Eq.(15) in J. Comp. Chem. 20, 383(1999) class RealSphericalHarmonicsIndex { public: RealSphericalHarmonicsIndex(int l, int m); explicit RealSphericalHarmonicsIndex(MolDS_base::OrbitalType orbitalType); int GetL() const{return this->l;} int GetM() const{return this->m;} private: int l; int m; RealSphericalHarmonicsIndex(); }; } #endif molds/src/base/PrintController.cpp0000644000175000017500000000520212255563414015627 0ustar mbamba//************************************************************************// // Copyright (C) 2011-2013 Mikiya Fujii // // Copyright (C) 2011-2013 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"Uncopyable.h" #include"PrintController.h" #include"MolDSException.h" #include"MallocerFreer.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" using namespace std; namespace MolDS_base{ PrintController::PrintController(){ this->canOutputLogs = true; //this->OutputLog("printController is created.\n"); } PrintController::~PrintController(){ //this->OutputLog("printController is destructed.\n"; } void PrintController::OutputLog(string log) const{ if(this->canOutputLogs){ int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); #ifndef MOLDS_DBG if(MolDS_mpi::MpiProcess::GetInstance()->GetRank()!=mpiHeadRank){return;} #endif bool endl = false; string::reverse_iterator iter; for(iter = log.rbegin(); iter != log.rend(); iter++){ if(*iter == '\n'){ string::iterator fwditer = iter.base(); log.erase(--fwditer); endl = true; break; } else if(*iter != '\0'){ break; } } cout << log; if(endl){cout << std::endl;} } } } molds/src/base/Enums.h0000644000175000017500000001434012255563414013226 0ustar mbamba//************************************************************************// // 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/src/base/containers/0000755000175000017500000000000012255563414014131 5ustar mbambamolds/src/base/containers/ThreadSafeQueue.cpp0000644000175000017500000000365112255563414017655 0ustar mbamba//************************************************************************// // 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"../Enums.h" #include"../Uncopyable.h" #include"../PrintController.h" #include"../MolDSException.h" #include"ThreadSafeQueue.h" using namespace std; //using namespace MolDS_base; namespace MolDS_base_containers{ int ThreadSafeQueue::Size(){ boost::mutex::scoped_lock lk(this->stateGuard); return this->stdQueue.size(); } bool ThreadSafeQueue::Empty(){ boost::mutex::scoped_lock lk(this->stateGuard); return this->stdQueue.empty(); } }; molds/src/base/containers/ThreadSafeQueue.h0000644000175000017500000000537312255563414017325 0ustar mbamba//************************************************************************// // 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_THREADSAFEQUEQUE #define INCLUDED_THREADSAFEQUEQUE #include #include #include #include namespace MolDS_base_containers{ // This Queue class is thread-safe template class ThreadSafeQueue { public: ThreadSafeQueue(){} ~ThreadSafeQueue(){} void Push(const T& data){ boost::mutex::scoped_lock lk(this->stateGuard); this->stdQueue.push(data); this->stateChange.notify_all(); } T FrontPop(){ boost::mutex::scoped_lock lk(this->stateGuard); if(this->stdQueue.empty()){ std::stringstream ss; ss << "naitive queue has no member\n"; MolDS_base::MolDSException ex(ss.str()); int info = 0; ex.SetKeyValue(MolDS_base::EmptyQueue, info); throw ex; } T ret = this->stdQueue.front(); this->stdQueue.pop(); this->stateChange.notify_all(); return ret; } int Size(){ boost::mutex::scoped_lock lk(this->stateGuard); return this->stdQueue.size(); } bool Empty(){ boost::mutex::scoped_lock lk(this->stateGuard); return this->stdQueue.empty(); } private: std::queue stdQueue; boost::mutex stateGuard; boost::condition_variable stateChange; }; } #endif molds/src/base/Molecule.h0000644000175000017500000002061512255563414013706 0ustar mbamba//************************************************************************// // 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_MOLECULE #define INCLUDED_MOLECULE namespace MolDS_base{ class Molecule : public MolDS_base::PrintController{ public: Molecule(); explicit Molecule(const Molecule& rhs); Molecule& operator=(const Molecule& rhs); ~Molecule(); inline int GetNumberAtoms() const{ #ifdef MOLDS_DBG if(this->atomVect==NULL) throw MolDS_base::MolDSException(this->errorMessageGetNumberAtomsNull); #endif return this->atomVect->size(); } inline MolDS_base_atoms::Atom* GetAtom(int atomIndex) const{ #ifdef MOLDS_DBG if(this->atomVect==NULL) throw MolDS_base::MolDSException(this->errorMessageGetAtomNull); #endif return (*this->atomVect)[atomIndex]; } inline int GetNumberEpcs() const{ #ifdef MOLDS_DBG if(this->epcVect==NULL) throw MolDS_base::MolDSException(this->errorMessageGetNumberEPCsNull); #endif return this->epcVect->size(); } inline MolDS_base_atoms::Atom* GetEpc(int epcIndex) const{ #ifdef MOLDS_DBG if(this->epcVect==NULL) throw MolDS_base::MolDSException(this->errorMessageGetEPCNull); #endif return (*this->epcVect)[epcIndex]; } void AddAtom(MolDS_base_atoms::Atom* atom); void AddEpc(MolDS_base_atoms::Atom* epc); double const* GetXyzCOM() const; double const* GetXyzCOC() const; void CalcBasics(); void CalcBasicsConfiguration(); int GetTotalNumberAOs() const{return this->totalNumberAOs;} inline int GetTotalNumberValenceElectrons() const{return this->totalNumberValenceElectrons;} double GetTotalCoreMass() const{return this->totalCoreMass;}; void OutputXyzCOM() const; void OutputXyzCOC() const; void OutputTotalNumberAtomsAOsValenceelectrons() const; void OutputConfiguration() const; void OutputMomenta() const; void OutputEpcs() const; void CalcPrincipalAxes(); void Rotate(); void Translate(); double GetDistanceAtoms(int indexAtomA, int indexAtomB) const{return this->distanceAtoms[indexAtomA][indexAtomB];}; double GetDistanceAtoms(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const{return this->GetDistanceAtoms(atomA.GetIndex(), atomB.GetIndex());}; double GetDistanceEpcs(int indexEpcA, int indexEpcB) const{return this->distanceEpcs[indexEpcA][indexEpcB];}; double GetDistanceEpcs(const MolDS_base_atoms::Atom& epcA, const MolDS_base_atoms::Atom& epcB) const{return this->GetDistanceEpcs(epcA.GetIndex(), epcB.GetIndex());}; double GetDistanceAtomEpc(int indexAtom, int indexEpc) const{return this->distanceAtomsEpcs[indexAtom][indexEpc];}; double GetDistanceAtomEpc(const MolDS_base_atoms::Atom& atom, const MolDS_base_atoms::Atom& epc) const{return this->GetDistanceAtomEpc(atom.GetIndex(), epc.GetIndex());}; void SynchronizeConfigurationTo (const Molecule& ref); void SynchronizeMomentaTo (const Molecule& ref); void SynchronizePhaseSpacePointTo(const Molecule& ref); void BroadcastConfigurationToAllProcesses(int root) const; void BroadcastMomentaToAllProcesses(int root) const; void BroadcastPhaseSpacePointToAllProcesses(int root) const; private: std::vector* atomVect; std::vector* epcVect; // Vector of Environmental Point Charges double* xyzCOM; // x, y, z coordinates of Center of Mass; double* xyzCOC; // x, y, z coordinates of Center of Core; double** distanceAtoms; // distance between each atom; double** distanceEpcs; // distance between each environmental point charge; double** distanceAtomsEpcs;// distance between each atom and environmental point charge; int totalNumberAOs; int totalNumberValenceElectrons; double totalCoreMass; void Initialize(); void CopyInitialize(const Molecule& rhs); void Finalize(std::vector** atomVect, std::vector** epcVect, double** xyzCOM, double** xyzCOC, double*** distanceAtoms, double*** distanceEpcs, double*** distanceAtomsEpcs); void SetMessages(); void CalcTotalNumberValenceElectrons(); void CalcTotalNumberAOs(); void CalcTotalCoreMass(); void CalcXyzCOM(); void CalcXyzCOC(); void CalcDistanceAtoms(); void CalcDistanceEpcs(); void CalcDistanceAtomsEpcs(); void CalcInertiaTensor(double** inertiaTensor, double const* inertiaTensorOrigin); void FreeInertiaTensorMoments(double*** inertiaTensor, double** inertiaMoments); void Rotate(MolDS_base::EularAngle eularAngle, const double* rotatingOrigin, RotatedObjectType rotatedObj); void OutputPrincipalAxes(double const* const* inertiaTensor, double const* inertiaMoments) const; void OutputInertiaTensorOrigin(double* inertiaTensorOrigin) const; void OutputRotatingConditions(RotatingType rotatingType, double const* rotatingOrigin, double const* rotatingAxis, double rotatingAngle, MolDS_base::EularAngle rotatingEularAngles)const; void OutputTranslatingConditions(double const* translatingDifference) const; std::string errorMessageGetAtomNull; std::string errorMessageGetEPCNull; std::string errorMessageAddAtomNull; std::string errorMessageAddEPCNull; std::string errorMessageGetNumberAtomsNull; std::string errorMessageGetNumberEPCsNull; std::string errorMessageGetXyzCOMNull; std::string errorMessageGetXyzCOCNull; std::string errorMessageCalcXyzCOMNull; std::string errorMessageCalcXyzCOCNull; std::string messageTotalNumberAOs; std::string messageTotalNumberAtoms; std::string messageTotalNumberValenceElectrons; std::string messageAtomCoordinates; std::string messageAtomCoordinatesTitle; std::string messageAtomMomenta; std::string messageAtomMomentaTitle; std::string messageEpcConfiguration; std::string messageEpcCoordinates; std::string messageEpcCoordinatesTitle; std::string messageCOM; std::string messageCOC; std::string messageCOMTitle; std::string messageStartPrincipalAxes; std::string messageDonePrincipalAxes; std::string messagePrincipalAxes; std::string messagePrincipalAxesNote; std::string messagePrincipalAxesTitle; std::string messageInertiaTensorOrigin; std::string messageInertiaTensorOriginTitle; std::string messageStartRotate; std::string messageDoneRotate; std::string messageRotatingOrigin; std::string messageRotatingOriginTitle; std::string messageRotatingAxis; std::string messageRotatingAxisTitle; std::string messageRotatingAngle; std::string messageRotatingType; std::string messageRotatingEularAngles; std::string messageRotatingEularAnglesTitle; std::string messageStartTranslate; std::string messageDoneTranslate; std::string messageTranslatingDifference; std::string messageTranslatingDifferenceTitle; }; } #endif molds/src/base/Parameters.h0000644000175000017500000005255612255563414014255 0ustar mbamba//************************************************************************// // 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_PARAMETERS #define INCLUDED_PARAMETERS namespace MolDS_base{ // Parameters is singleton class Parameters: public PrintController, private Uncopyable{ public: static Parameters* GetInstance(); static void DeleteInstance(); inline SimulationType GetCurrentSimulation() const{return this->currentSimulation;} inline void SetCurrentSimulation(SimulationType simulation) {this->currentSimulation = simulation;} inline TheoryType GetCurrentTheory() const{return this->currentTheory;} inline void SetCurrentTheory(TheoryType theory){this->currentTheory = theory;} // Pysical constants inline double GetEV2AU() const {return this->eV2AU;} inline double GetJ2AU() const {return this->j2AU;} inline double GetKcalMolin2AU() const {return this->kcalMolin2AU;} inline double GetAngstrom2AU() const {return this->angstrom2AU;} inline double GetNm2AU() const {return this->nm2AU;} inline double GetKayser2AU() const {return this->kayser2AU;} inline double GetGMolin2AU() const {return this->gMolin2AU;} inline double GetDegree2Radian() const{return this->degree2Radian;} inline double GetFs2AU() const {return this->fs2AU;} inline double GetBoltzmann() const {return this->boltzmann;} inline double GetAvogadro() const {return this->avogadro;} inline double GetDebye2AU() const {return this->debye2AU;} // SCF inline double GetThresholdSCF() const {return this->thresholdSCF;} inline void SetThresholdSCF(double threshold) {this->thresholdSCF = threshold;} inline int GetMaxIterationsSCF() const {return this->maxIterationsSCF;} inline void SetMaxIterationsSCF(int maxIter) {this->maxIterationsSCF = maxIter;} inline double GetDampingThreshSCF() const {return this->dampingThreshSCF;} inline void SetDampingThreshSCF(double dThresh) {this->dampingThreshSCF = dThresh;} inline double GetDampingWeightSCF() const {return this->dampingWeightSCF;} inline void SetDampingWeightSCF(double dWeight) {this->dampingWeightSCF = dWeight;} inline int GetDiisNumErrorVectSCF() const {return this->diisNumErrorVectSCF;} inline void SetDiisNumErrorVectSCF(int numEVect) {this->diisNumErrorVectSCF = numEVect;} inline double GetDiisStartErrorSCF() const {return this->diisStartErrorSCF;} inline void SetDiisStartErrorSCF(double sError) {this->diisStartErrorSCF = sError;} inline double GetDiisEndErrorSCF() const {return this->diisEndErrorSCF;} inline void SetDiisEndErrorSCF(double eError) {this->diisEndErrorSCF = eError;} inline bool RequiresVdWSCF() const {return this->requiresVdWSCF;} inline void SetRequiresVdWSCF(bool requires) {this->requiresVdWSCF = requires;} inline double GetVdWScalingFactorSCF() const {return this->vdWScalingFactorSCF;} inline void SetVdWScalingFactorSCF() {this->vdWScalingFactorSCF = this->vdWScalingFactorSCFPM3DAM1D;} inline void SetVdWScalingFactorSCF(double vdWScal){this->vdWScalingFactorSCF = vdWScal;} inline double GetVdWDampingFactorSCF() const {return this->vdWDampingFactorSCF;} inline void SetVdWDampingFactorSCF() {this->vdWDampingFactorSCF = this->vdWDampingFactorSCFPM3DAM1D;} inline void SetVdWDampingFactorSCF(double vdWDamp){this->vdWDampingFactorSCF = vdWDamp;} // MOPlot inline bool RequiresMOPlot() const {return (this->indecesMOPlot!=NULL && 0indecesMOPlot->size());} inline std::string GetFileNamePrefixMOPlot() const {return this->fileNamePrefixMOPlot;} inline void SetFileNamePrefixMOPlot(std::string prefix){this->fileNamePrefixMOPlot = prefix;} inline const int* GetGridNumberMOPlot() const {return (int*)this->gridNumberMOPlot;} void SetGridNumberMOPlot(int Nx, int Ny, int Nz); inline const double* GetFrameLengthMOPlot() const {return (double*)this->frameLengthMOPlot;} void SetFrameLengthMOPlot(double lx, double ly, double lz); std::vector* GetIndecesMOPlot() const; void AddIndexMOPlot(int moIndex); // HoleEPlot inline bool RequiresHolePlot() const {return (this->elecIndecesHolePlot!=NULL && 0elecIndecesHolePlot->size());} inline std::string GetFileNamePrefixHolePlot() const {return this->fileNamePrefixHolePlot;} void SetFileNamePrefixHolePlot(std::string prefix){this->fileNamePrefixHolePlot = prefix;} inline const int* GetGridNumberHolePlot() const {return (int*)this->gridNumberHolePlot;} void SetGridNumberHolePlot(int Nx, int Ny, int Nz); inline const double* GetFrameLengthHolePlot() const {return (double*)this->frameLengthHolePlot;} void SetFrameLengthHolePlot(double lx, double ly, double lz); std::vector* GetElecIndecesHolePlot() const; void AddElecIndexHolePlot(int elecIndex); // ParticlePlot inline bool RequiresParticlePlot() const {return (this->elecIndecesParticlePlot!=NULL && 0elecIndecesParticlePlot->size());} const std::vector* GetElecIndecesParticlePlot() const; void AddElecIndexParticlePlot(int elecIndex); inline std::string GetFileNamePrefixParticlePlot() const {return this->fileNamePrefixParticlePlot;} inline void SetFileNamePrefixParticlePlot(std::string prefix){this->fileNamePrefixParticlePlot = prefix;} inline const int* GetGridNumberParticlePlot() const {return (int*)this->gridNumberParticlePlot;} void SetGridNumberParticlePlot(int Nx, int Ny, int Nz); inline const double* GetFrameLengthParticlePlot() const {return (double*)this->frameLengthParticlePlot;} void SetFrameLengthParticlePlot(double lx, double ly, double lz); // Translation inline const double* GetTranslatingDifference() const{return (double*)this->translatingDifference;} void SetTranslatingDifference(double x, double y, double z); // Principal axes inline const double* GetInertiaTensorOrigin() const{return (double*)this->inertiaTensorOrigin;} void SetInertiaTensorOrigin(double x, double y, double z); // Rotation inline const double* GetRotatingOrigin() const {return (double*)this->rotatingOrigin;} void SetRotatingOrigin(double x, double y, double z); inline void SetRotatingType(RotatingType rotatingType){this->rotatingType = rotatingType;} inline RotatingType GetRotatingType() const {return this->rotatingType;} void SetRotatingAxis(double x, double y, double z); inline const double* GetRotatingAxis() const {return (double*)this->rotatingAxis;} inline double GetRotatingAngle() const {return this->rotatingAngle;} inline void SetRotatingAngle(double rotatingAngle) {this->rotatingAngle = rotatingAngle;} void SetRotatingEularAngles(double alpha, double beta, double gamma); inline EularAngle GetRotatingEularAngles() const {return this->rotatingEularAngles;} // CIS inline int GetActiveOccCIS() const {return this->activeOccCIS;} inline void SetActiveOccCIS(int activeOccCIS) {this->activeOccCIS = activeOccCIS;} inline int GetActiveVirCIS() const {return this->activeVirCIS;} inline void SetActiveVirCIS(int activeVirCIS) {this->activeVirCIS = activeVirCIS;} inline int GetNumberExcitedStatesCIS() const {return this->numberExcitedStatesCIS;} inline void SetNumberExcitedStatesCIS(int nStates) {this->numberExcitedStatesCIS = nStates;} inline bool RequiresCIS() const {return this->requiresCIS;} inline void SetRequiresCIS(bool requiresCIS) {this->requiresCIS = requiresCIS;} inline bool IsDavidsonCIS() const {return this->isDavidsonCIS;} inline void SetIsDavidsonCIS(bool isDavidsonCIS) {this->isDavidsonCIS = isDavidsonCIS;} inline int GetMaxIterationsCIS() const {return this->maxIterationsCIS;} inline void SetMaxIterationsCIS(int maxIter) {this->maxIterationsCIS = maxIter;} inline int GetMaxDimensionsCIS() const {return this->maxDimensionsCIS;} inline void SetMaxDimensionsCIS(int maxDim) {this->maxDimensionsCIS = maxDim;} inline double GetNormToleranceCIS() const {return this->normToleranceCIS;} inline void SetNormToleranceCIS(double normTol) {this->normToleranceCIS = normTol;} inline int GetNumberPrintCoefficientsCIS() const {return this->numberPrintCoefficientsCIS;} inline void SetNumberPrintCoefficientsCIS(int number) {this->numberPrintCoefficientsCIS = number;} inline bool RequiresExcitonEnergiesCIS() const {return this->requiresExcitonEnergiesCIS;} inline void SetRequiresExcitonEnergiesCIS(bool requires) {this->requiresExcitonEnergiesCIS = requires;} inline bool RequiresAllTransitionDipoleMomentsCIS() const {return this->requiresAllTransitionDipoleMomentsCIS;} inline void SetRequiresAllTransitionDipoleMomentsCIS(bool requires){this->requiresAllTransitionDipoleMomentsCIS = requires;} std::vector* GetElectronicStateIndecesMullikenCIS() const; void AddElectronicStateIndexMullikenCIS(int electronicStateIndex); bool RequiresMullikenCIS() const; inline bool RequiresUnpairedPopCIS() const {return this->requiresUnpairedPopCIS;} inline void SetRequiresUnpairedPopCIS(bool requires) {this->requiresUnpairedPopCIS = requires;} // Memory double GetLimitHeapMemory() const {return this->limitHeapMemory;} void SetLimitHeapMemory(double limitHeap){this->limitHeapMemory = limitHeap;} // MD int GetElectronicStateIndexMD() const {return this->electronicStateIndexMD;} void SetElectronicStateIndexMD(int index){this->electronicStateIndexMD = index;} int GetTotalStepsMD() const {return this->totalStepsMD;} void SetTotalStepsMD(int steps) {this->totalStepsMD = steps;} double GetTimeWidthMD() const {return this->timeWidthMD;} void SetTimeWidthMD(double dt) {this->timeWidthMD = dt;} // MC int GetElectronicStateIndexMC() const{return this->electronicStateIndexMC;} void SetElectronicStateIndexMC(int i) {this->electronicStateIndexMC = i;} int GetTotalStepsMC() const {return this->totalStepsMC;} void SetTotalStepsMC(int steps) {this->totalStepsMC = steps;} double GetTemperatureMC() const {return this->temperatureMC;} void SetTemperatureMC(double t) {this->temperatureMC = t;} double GetStepWidthMC() const {return this->stepWidthMC;} void SetStepWidthMC(double dr) {this->stepWidthMC = dr;} unsigned long GetSeedMC() const {return this->seedMC;} void SetSeedMC(unsigned long seed) {this->seedMC = seed;} // RPMD int GetElectronicStateIndexRPMD() const {return this->electronicStateIndexRPMD;} void SetElectronicStateIndexRPMD(int i) {this->electronicStateIndexRPMD = i;} int GetNumberElectronicStatesRPMD() const{return this->numberElectronicStatesRPMD;} void SetNumberElectronicStatesRPMD(int n) {this->numberElectronicStatesRPMD = n;} int GetTotalStepsRPMD() const {return this->totalStepsRPMD;} void SetTotalStepsRPMD(int steps) {this->totalStepsRPMD = steps;} double GetTemperatureRPMD() const {return this->temperatureRPMD;} void SetTemperatureRPMD(double t) {this->temperatureRPMD = t;} double GetTimeWidthRPMD() const {return this->timeWidthRPMD;} void SetTimeWidthRPMD(double dr) {this->timeWidthRPMD = dr;} int GetNumberBeadsRPMD() const {return this->numberBeadsRPMD;} void SetNumberBeadsRPMD(int b) {this->numberBeadsRPMD = b;} unsigned long GetSeedRPMD() const {return this->seedRPMD;} void SetSeedRPMD(unsigned long seed) {this->seedRPMD = seed;} // NASCO int GetTotalStepsNASCO() const {return this->totalStepsNASCO;} void SetTotalStepsNASCO(int steps) {this->totalStepsNASCO = steps;} int GetNumberElectronicStatesNASCO() const{return this->numberElectronicStatesNASCO;} void SetNumberElectronicStatesNASCO(int n) {this->numberElectronicStatesNASCO = n;} int GetInitialElectronicStateNASCO() const{return this->initialElectronicStateNASCO;} void SetInitialElectronicStateNASCO(int i) {this->initialElectronicStateNASCO = i;} unsigned long GetSeedNASCO() const {return this->seedNASCO;} void SetSeedNASCO(unsigned long seed) {this->seedNASCO = seed;} double GetTimeWidthNASCO() const {return this->timeWidthNASCO;} void SetTimeWidthNASCO(double dt) {this->timeWidthNASCO = dt;} // Optimization OptimizationMethodType GetMethodOptimization() const {return this->methodOptimization;} void SetMethodOptimization(OptimizationMethodType m){this->methodOptimization = m;} int GetTotalStepsOptimization() const {return this->totalStepsOptimization;} void SetTotalStepsOptimization(int steps) {this->totalStepsOptimization = steps;} int GetElectronicStateIndexOptimization() const {return this->electronicStateIndexOptimization;} void SetElectronicStateIndexOptimization(int i) {this->electronicStateIndexOptimization = i;} double GetMaxGradientOptimization() const {return this->maxGradientOptimization;} void SetMaxGradientOptimization(double m) {this->maxGradientOptimization = m;} double GetRmsGradientOptimization() const {return this->rmsGradientOptimization;} void SetRmsGradientOptimization(double r) {this->rmsGradientOptimization = r;} double GetTimeWidthOptimization() const {return this->timeWidthOptimization;} void SetTimeWidthOptimization(double dt) {this->timeWidthOptimization = dt;} double GetInitialTrustRadiusOptimization() const {return this->initialTrustRadiusOptimization;} void SetInitialTrustRadiusOptimization(double r) {this->initialTrustRadiusOptimization = r;} double GetMaxNormStepOptimization() const {return this->maxNormStepOptimization;} void SetMaxNormStepOptimization(double n) {this->maxNormStepOptimization = n;} // Frequencies bool RequiresFrequencies() const {return this->requiresFrequencies;} void SetRequiresFrequencies(bool b) {this->requiresFrequencies = b;} int GetElectronicStateIndexFrequencies() const{return this->electronicStateIndexFrequencies;} void SetElectronicStateIndexFrequencies(int i) {this->electronicStateIndexFrequencies = i;} private: static Parameters* parameters; Parameters(); ~Parameters(); std::string errorMessageGetIndecesMOPlotNull; std::string errorMessageGetIndecesHolePlotNull; std::string errorMessageGetIndecesParticlePlotNull; std::string errorMessageGetElectronicStateIndecesMullikenCISNull; SimulationType currentSimulation; TheoryType currentTheory; // Physical constants static const double eV2AU; static const double j2AU; static const double kcalMolin2AU; static const double angstrom2AU; static const double nm2AU; static const double kayser2AU; static const double gMolin2AU; static const double degree2Radian; static const double fs2AU; static const double boltzmann; static const double avogadro; static const double debye2AU; // SCF double thresholdSCF; int maxIterationsSCF; double dampingThreshSCF; double dampingWeightSCF; int diisNumErrorVectSCF; double diisStartErrorSCF; double diisEndErrorSCF; bool requiresVdWSCF; double vdWScalingFactorSCF; double vdWDampingFactorSCF; static const double vdWScalingFactorSCFPM3DAM1D; static const double vdWDampingFactorSCFPM3DAM1D; // MOPlot std::string fileNamePrefixMOPlot; int gridNumberMOPlot[CartesianType_end]; double frameLengthMOPlot[CartesianType_end]; std::vector* indecesMOPlot; // HolePlot std::string fileNamePrefixHolePlot; int gridNumberHolePlot[CartesianType_end]; double frameLengthHolePlot[CartesianType_end]; std::vector* elecIndecesHolePlot; // ParticlePlot std::string fileNamePrefixParticlePlot; int gridNumberParticlePlot[CartesianType_end]; double frameLengthParticlePlot[CartesianType_end]; std::vector* elecIndecesParticlePlot; // Translation double translatingDifference[3]; // Principal axes double* inertiaTensorOrigin; // Rotation double* rotatingOrigin; double rotatingAxis[3]; double rotatingAngle; RotatingType rotatingType; EularAngle rotatingEularAngles; // CIS int activeOccCIS; int activeVirCIS; int numberExcitedStatesCIS; int maxIterationsCIS; int maxDimensionsCIS; double normToleranceCIS; bool requiresCIS; bool isDavidsonCIS; int numberPrintCoefficientsCIS; bool requiresExcitonEnergiesCIS; bool requiresAllTransitionDipoleMomentsCIS; std::vector* electronicStateIndecesMullikenCIS; bool requiresUnpairedPopCIS; // Memory double limitHeapMemory; // in [MB] // MD int electronicStateIndexMD; int totalStepsMD; double timeWidthMD; // MC int electronicStateIndexMC; int totalStepsMC; double temperatureMC; double stepWidthMC; unsigned long seedMC; // RPMD int electronicStateIndexRPMD; int numberElectronicStatesRPMD; int totalStepsRPMD; double temperatureRPMD; double timeWidthRPMD; int numberBeadsRPMD; unsigned long seedRPMD; // NASCO int totalStepsNASCO; int numberElectronicStatesNASCO; int initialElectronicStateNASCO; double timeWidthNASCO; unsigned long seedNASCO; // Optimization OptimizationMethodType methodOptimization; int totalStepsOptimization; int electronicStateIndexOptimization; double maxGradientOptimization; double rmsGradientOptimization; double timeWidthOptimization; double initialTrustRadiusOptimization; double maxNormStepOptimization; // Frequencies bool requiresFrequencies; int electronicStateIndexFrequencies; // Other void SetDefaultValues(); void SetMessages(); }; } #endif molds/src/base/ElectronicStructure.h0000644000175000017500000000667512255563414016163 0ustar mbamba//************************************************************************// // 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_ELECTRONICSTRUCTURE #define INCLUDED_ELECTRONICSTRUCTURE namespace MolDS_base{ class ElectronicStructure : public MolDS_base::PrintController{ public: virtual ~ElectronicStructure(){}; virtual MolDS_base::TheoryType GetTheoryType() const = 0; virtual void SetMolecule(MolDS_base::Molecule* molecule) = 0; virtual void DoSCF(bool requiresGuess=true) = 0; virtual void OutputSCFResults() const = 0; virtual double const* const* GetFockMatrix() const = 0; virtual double const* GetEnergiesMO() const = 0; virtual void DoCIS() = 0; virtual void OutputCISResults() const = 0; virtual double const* const* GetMatrixCIS() const = 0; virtual double const* GetExcitedEnergies() const = 0; virtual double const* const* GetForce(int elecState) = 0; virtual double const* const* const* GetForce(const std::vector& elecStates) = 0; virtual double GetElectronicEnergy(int elecState) const = 0; virtual double GetCoreRepulsionEnergy() const = 0; virtual double GetVdWCorrectionEnergy() const = 0; virtual void CalcOverlapAOsWithAnotherConfiguration(double** overlapAOs, const MolDS_base::Molecule& lhsMoledule) const = 0; virtual void CalcOverlapMOsWithAnotherElectronicStructure(double** overlapMOs, double const* const* overlapAOs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const = 0; virtual void CalcOverlapSingletSDsWithAnotherElectronicStructure(double** overlapSingletSDs, double const* const* overlapMOs) const = 0; virtual void CalcOverlapESsWithAnotherElectronicStructure(double** overlapESs, double const* const* overlapSingletSDs, const MolDS_base::ElectronicStructure& lhsElectronicStructure) const = 0; }; } #endif molds/src/base/InputParser.h0000644000175000017500000003470512255563414014422 0ustar mbamba//************************************************************************// // 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/src/base/Utilities.h0000644000175000017500000000372312255563414014115 0ustar mbamba//************************************************************************// // 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_UTILITIES #define INCLUDED_UTILITIES namespace MolDS_base{ class Utilities{ public: // output welcome message static std::string GetWelcomeMessage(); // output farewell message static std::string GetFarewellMessage(time_t startTime, clock_t startTick, double ompStartTime, bool runingNormally); // string for today. static std::string GetDateString(); // trim the string static std::string TrimString(const std::string str); // number to string // ex. Num2String(23,5) = "00023"; static std::string Num2String(int number, int digit); }; } #endif molds/src/optimization/0000755000175000017500000000000012255563413013577 5ustar mbambamolds/src/optimization/Optimizer.h0000644000175000017500000001045612255563413015740 0ustar mbamba//************************************************************************// // 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_OPTIMIZER #define INCLUDED_OPTIMIZER namespace MolDS_optimization{ class Optimizer : public MolDS_base::PrintController{ public: Optimizer(); virtual ~Optimizer(); void Optimize(MolDS_base::Molecule& molecule); protected: std::string errorMessageNotEnebleTheoryType; std::string errorMessageGeometyrOptimizationNotConverged; std::string messageLineSearchSteps; virtual void SetMessages(); void UpdateMolecularCoordinates(MolDS_base::Molecule& molecule, double const* const* matrixForce, double dt) const; void UpdateMolecularCoordinates(MolDS_base::Molecule& molecule, double const* const* matrixForce) const; void UpdateElectronicStructure(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, bool requireGuess, bool printsLogs) const; bool SatisfiesConvergenceCriterion(double const* const* matrixForce, const MolDS_base::Molecule& molecule, double oldEnergy, double currentEnergy, double maxGradientThreshold, double rmsGradientThreshold) const; void OutputMoleculeElectronicStructure(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, bool printsLogs) const; void LineSearch(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double &lineSearchCurrentEnergy, double const* const* matrixForce, int elecState, double dt) const; private: std::string errorMessageTheoryType; std::string errorMessageTotalSteps; std::string messageGeometyrOptimizationMetConvergence; std::string messageStartGeometryOptimization; std::string messageEndGeometryOptimization; std::string messageReducedTimeWidth; std::string messageOptimizationLog; std::string messageEnergyDifference; std::string messageMaxGradient; std::string messageRmsGradient; std::string messageAu; std::vector enableTheoryTypes; void SetEnableTheoryTypes(); void CheckEnableTheoryType(MolDS_base::TheoryType theoryType) const; void ClearMolecularMomenta(MolDS_base::Molecule& molecule) const; virtual void SearchMinimum(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double* lineSearchedEnergy, bool* obainesOptimizedStructure) const = 0; }; } #endif molds/src/optimization/ConjugateGradient.h0000644000175000017500000000465712255563413017361 0ustar mbamba//************************************************************************// // 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_CONJUGATE_GRADIENT #define INCLUDED_CONJUGATE_GRADIENT namespace MolDS_optimization{ class ConjugateGradient : public MolDS_optimization::Optimizer{ public: ConjugateGradient(); ~ConjugateGradient(); protected: void SetMessages(); private: std::string messageStartConjugateGradientStep; void SearchMinimum(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double* lineSearchedEnergy, bool* obainesOptimizedStructure) const; void UpdateSearchDirection(double const* const** matrixForce, double** oldMatrixForce, double** matrixSearchDirection, boost::shared_ptr electronicStructure, const MolDS_base::Molecule& molecule, int elecState) const; }; } #endif molds/src/optimization/Optimizer.cpp0000644000175000017500000002644012255563413016273 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #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"Optimizer.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; using namespace MolDS_base_factories; namespace MolDS_optimization{ Optimizer::Optimizer(){ this->SetEnableTheoryTypes(); //this->OutputLog("Optimizer created\n"); } Optimizer::~Optimizer(){ //this->OutputLog("Optimizer deleted\n"); } void Optimizer::Optimize(Molecule& molecule){ this->OutputLog(this->messageStartGeometryOptimization); this->ClearMolecularMomenta(molecule); // malloc electornic structure TheoryType theory = Parameters::GetInstance()->GetCurrentTheory(); this->CheckEnableTheoryType(theory); boost::shared_ptr electronicStructure(ElectronicStructureFactory::Create()); electronicStructure->SetMolecule(&molecule); electronicStructure->SetCanOutputLogs(this->CanOutputLogs()); molecule.SetCanOutputLogs(this->CanOutputLogs()); // Search Minimum double lineSearchedEnergy = 0.0; bool obtainesOptimizedStructure = false; this->SearchMinimum(electronicStructure, molecule, &lineSearchedEnergy, &obtainesOptimizedStructure); // Not converged if(!obtainesOptimizedStructure){ int totalSteps = Parameters::GetInstance()->GetTotalStepsOptimization(); stringstream ss; ss << this->errorMessageGeometyrOptimizationNotConverged; ss << this->errorMessageTotalSteps << totalSteps << endl; throw MolDSException(ss.str()); } this->OutputLog(this->messageEndGeometryOptimization); } void Optimizer::SetMessages(){ this->errorMessageTheoryType = "\ttheory type = "; this->errorMessageTotalSteps = "\tTotal steps = "; this->messageGeometyrOptimizationMetConvergence = "\t\tGeometry otimization met convergence criterion(^^b\n\n\n"; this->messageStartGeometryOptimization = "********** START: Geometry optimization **********\n"; this->messageEndGeometryOptimization = "********** DONE: Geometry optimization **********\n"; this->messageReducedTimeWidth = "dt is reduced to "; this->messageLineSearchSteps = "\tNumber of Line search steps: "; this->messageOptimizationLog = "\t====== Optimization Logs ======\n"; this->messageEnergyDifference = "\tEnergy difference: "; this->messageMaxGradient = "\tMax gradient: "; this->messageRmsGradient = "\tRms gradient: "; this->messageAu = "[a.u.]"; } void Optimizer::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 Optimizer::CheckEnableTheoryType(TheoryType theoryType) const{ 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 Optimizer::ClearMolecularMomenta(Molecule& molecule) const{ #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; aSetPxyz(0.0, 0.0, 0.0); } } void Optimizer::UpdateMolecularCoordinates(Molecule& molecule, double const* const* matrixForce, 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*matrixForce[a][i]/coreMass; } } molecule.CalcBasicsConfiguration(); } void Optimizer::UpdateMolecularCoordinates(Molecule& molecule, double const* const* matrixForce) const{ #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; aGetXyz()[i] += matrixForce[a][i]; } } molecule.CalcBasicsConfiguration(); } void Optimizer::UpdateElectronicStructure(boost::shared_ptr electronicStructure, Molecule& molecule, bool requireGuess, bool canOutputLogs) const{ electronicStructure->SetCanOutputLogs(canOutputLogs); molecule.SetCanOutputLogs(canOutputLogs); electronicStructure->DoSCF(requireGuess); if(Parameters::GetInstance()->RequiresCIS()){ electronicStructure->DoCIS(); } } void Optimizer::OutputMoleculeElectronicStructure(boost::shared_ptr electronicStructure, Molecule& molecule, bool canOutputLogs) const{ // output molecular configuration molecule.SetCanOutputLogs(canOutputLogs); molecule.OutputConfiguration(); molecule.OutputXyzCOM(); molecule.OutputXyzCOC(); // output electornic structure electronicStructure->SetCanOutputLogs(canOutputLogs); electronicStructure->OutputSCFResults(); if(Parameters::GetInstance()->RequiresCIS()){ electronicStructure->OutputCISResults(); } } void Optimizer::LineSearch(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double& lineSearchCurrentEnergy, double const* const* matrixForce, int elecState, double dt) const{ bool tempCanOutputLogs = false; int lineSearchSteps = 0; double lineSearchOldEnergy = lineSearchCurrentEnergy; bool requireGuess = false; while(lineSearchCurrentEnergy <= lineSearchOldEnergy){ this->UpdateMolecularCoordinates(molecule, matrixForce, dt); this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs); lineSearchOldEnergy = lineSearchCurrentEnergy; lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); lineSearchSteps++; } // final state of line search this->OutputLog(boost::format("%s%d\n\n") % this->messageLineSearchSteps.c_str() % lineSearchSteps); this->UpdateMolecularCoordinates(molecule, matrixForce, -0.5*dt); // Broadcast to all processes int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); molecule.BroadcastConfigurationToAllProcesses(root); // update and output electronic structure this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs); this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs()); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); } bool Optimizer::SatisfiesConvergenceCriterion(double const* const* matrixForce, const MolDS_base::Molecule& molecule, double oldEnergy, double currentEnergy, double maxGradientThreshold, double rmsGradientThreshold) const{ bool satisfies = false; double maxGradient = 0.0; double sumSqureGradient = 0.0; double energyDifference = currentEnergy - oldEnergy; for(int a=0; a(molecule.GetNumberAtoms()*CartesianType_end); double rmsGradient = sqrt(sumSqureGradient); // output logs this->OutputLog("\n"); this->OutputLog(this->messageOptimizationLog); this->OutputLog(boost::format("%s %e %s\n") % this->messageEnergyDifference.c_str() % energyDifference % this->messageAu.c_str()); this->OutputLog(boost::format("%s %e %s\n") % this->messageMaxGradient.c_str() % maxGradient % this->messageAu.c_str()); this->OutputLog(boost::format("%s %e %s\n") % this->messageRmsGradient.c_str() % rmsGradient % this->messageAu.c_str()); this->OutputLog("\n\n"); // judge convergence if(maxGradient < maxGradientThreshold && rmsGradient < rmsGradientThreshold && energyDifference < 0){ this->OutputLog(this->messageGeometyrOptimizationMetConvergence); satisfies = true; } return satisfies; } } molds/src/optimization/BFGS.h0000644000175000017500000001003312255563413014466 0ustar mbamba//************************************************************************// // 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_BFGS #define INCLUDED_BFGS namespace MolDS_optimization{ class BFGS : public MolDS_optimization::Optimizer{ public: BFGS(); ~BFGS(); protected: void SetMessages(); std::string errorMessageNaNInRFOStep; std::string messageStartBFGSStep; std::string messageHillClimbing; std::string messageRecalculateRFOStep; std::string messageRawHessianEigenvalues; std::string messageShiftedHessianEigenvalues; std::string formatEnergyChangeComparison; std::string formatLowestHessianEigenvalue; std::string format2ndLowestHessianEigenvalue; std::string format3rdLowestHessianEigenvalue; std::string formatRFOStepSize; std::string formatTrustRadiusIs; std::string formatIncreaseScalingFactor; private: virtual void SearchMinimum(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double* lineSearchedEnergy, bool* obainesOptimizedStructure) const; protected: void CalcRFOStep(double* vectorStep, double const* const* matrixHessian, double const* vectorForce, const double maxNormStep, const int dimension) const; void CalcDisplacement(double * *& matrixDisplacement, double const* const* matrixOldCoordinates, const MolDS_base::Molecule& molecule)const; void UpdateHessian(double** matrixHessian, const int dimension, double const* vectorForce, double const* vectorOldForce, double const* vectorDisplacement) const; void ShiftHessianRedundantMode(double** matrixHessian, const MolDS_base::Molecule& molecule) const; double ApproximateEnergyChange(int dimension, double const* const* matrixHessian, double const* vectorForce, double const* vectorStep) const; void UpdateTrustRadius(double &trustRadius, double approximateEnergyChange, double currentEnergy, double initialEnergy)const; void StoreMolecularGeometry(double **& matrixCoordinates, const MolDS_base::Molecule& molecule)const; void RollbackMolecularGeometry(MolDS_base::Molecule& molecule, double const* const* matrixOldCoordinates) const; }; } #endif molds/src/optimization/GEDIIS.h0000644000175000017500000000657712255563413014733 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #ifndef INCLUDED_GEDIIS #define INCLUDED_GEDIIS #include namespace MolDS_optimization{ class GEDIIS : public MolDS_optimization::BFGS{ public: GEDIIS(); ~GEDIIS(); protected: void SetMessages(); std::string messageStartGEDIISStep; std::string messageTakingGEDIISStep; std::string messageTakingRFOStep; std::string messageDiscardHistory; class GEDIISHistory{ public: GEDIISHistory(); ~GEDIISHistory(); void AddEntry(double energy, const MolDS_base::Molecule& molecule, double const* const* matrixForce); void DiscardEntries(); void SolveGEDIISEquation(double* gediisEnergy, double** matrixCoordinate, double** matrixForce); private: class Entry{ public: Entry(double energy, const MolDS_base::Molecule& molecule, double const* const* matrixForce); ~Entry(); int GetNumberAtoms() const { return this->numAtoms; } double GetEnergy() const { return this->energy; } double const* const* GetCoordinate() const { return this->matrixCoordinate; } double const* const* GetForce() const { return this->matrixForce; } private: int numAtoms; double energy; double** matrixCoordinate; double** matrixForce; }; const int maxEntryCount; typedef std::list< const Entry* > entryList_t; entryList_t entryList; void SetMessages(); std::string errorMessageNegativeGEDIISCoefficient; std::string errorMessageNotSufficientHistory; }; private: virtual void SearchMinimum(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double* lineSearchedEnergy, bool* obainesOptimizedStructure) const; }; } #endif molds/src/optimization/GEDIIS.cpp0000644000175000017500000004202512255563413015252 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #include #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"../wrappers/Blas.h" #include"../wrappers/Lapack.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"Optimizer.h" #include"BFGS.h" #include"GEDIIS.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_optimization{ GEDIIS::GEDIIS(){ this->SetMessages(); //this->OutputLog("BFGS created\n"); } GEDIIS::~GEDIIS(){ //this->OutputLog("BFGS deleted\n"); } void GEDIIS::SetMessages(){ BFGS::SetMessages(); this->errorMessageGeometyrOptimizationNotConverged = "Error in optimization::GEDIIS::Optimize: Optimization did not met convergence criterion.\n"; this->messageStartGEDIISStep = "\n========== START: GEDIIS step "; this->messageTakingGEDIISStep = "Taking GEDIIS step.\n"; this->messageTakingRFOStep = "Taking RFO step.\n"; this->messageDiscardHistory = "GDIIS: Discarding all entries from history.\n"; } void GEDIIS::SearchMinimum(boost::shared_ptr electronicStructure, Molecule& molecule, double* lineSearchedEnergy, bool* obtainesOptimizedStructure) const { int elecState = Parameters::GetInstance()->GetElectronicStateIndexOptimization(); double dt = Parameters::GetInstance()->GetTimeWidthOptimization(); int totalSteps = Parameters::GetInstance()->GetTotalStepsOptimization(); double maxGradientThreshold = Parameters::GetInstance()->GetMaxGradientOptimization(); double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization(); double lineSearchCurrentEnergy = 0.0; double lineSearchInitialEnergy = 0.0; double const* const* matrixForce = NULL; double const* vectorForce = NULL; const int dimension = molecule.GetNumberAtoms()*CartesianType_end; double** matrixHessian = NULL; double* vectorOldForce = NULL; double* vectorStep = NULL; double** matrixStep = NULL; double** matrixOldCoordinates = NULL; double* vectorOldCoordinates = NULL; double** matrixDisplacement = NULL; double** matrixGEDIISCoordinates = NULL; double** matrixGEDIISForce = NULL; double* vectorGEDIISForce = NULL; double trustRadius = Parameters::GetInstance()->GetInitialTrustRadiusOptimization(); const double maxNormStep = Parameters::GetInstance()->GetMaxNormStepOptimization(); GEDIISHistory history; try{ // initialize Hessian with unit matrix MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); const double one = 1; MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &one, 0, &matrixHessian[0][0], dimension+1); // initial calculation bool requireGuess = true; this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, this->CanOutputLogs()); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); requireGuess = false; matrixForce = electronicStructure->GetForce(elecState); vectorForce = &matrixForce[0][0]; // Add initial entry into GEDIIS history history.AddEntry(lineSearchCurrentEnergy, molecule, matrixForce); for(int s=0; sOutputLog(boost::format("%s%d\n\n") % this->messageStartGEDIISStep % (s+1)); // Store old Force data MallocerFreer::GetInstance()->Malloc(&vectorOldForce, dimension); MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, vectorForce, vectorOldForce); this->StoreMolecularGeometry(matrixOldCoordinates, molecule); // Limit the trustRadius to maxNormStep trustRadius=min(trustRadius,maxNormStep); lineSearchInitialEnergy = lineSearchCurrentEnergy; double preRFOEnergy = lineSearchInitialEnergy; MallocerFreer::GetInstance()->Malloc(&matrixGEDIISCoordinates, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Malloc(&matrixGEDIISForce, molecule.GetNumberAtoms(), CartesianType_end); try{ history.SolveGEDIISEquation(&preRFOEnergy, matrixGEDIISCoordinates, matrixGEDIISForce); this->OutputLog(this->messageTakingGEDIISStep); this->RollbackMolecularGeometry(molecule, matrixGEDIISCoordinates); bool tempCanOutputLogs = false; this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); vectorGEDIISForce = &matrixGEDIISForce[0][0]; } catch(MolDSException ex){ //Check whether the exception is from GEDIIS routine if(!ex.HasKey(GEDIISErrorID)){ throw ex; } else{ // Show GEDIIS error message this->OutputLog(ex.What()); this->OutputLog("\n"); // If the error is not about insufficient history if(ex.GetKeyValue(GEDIISErrorID) != GEDIISNotSufficientHistory){ history.DiscardEntries(); } // Skip GEDIIS step and proceed to RFO step preRFOEnergy = lineSearchCurrentEnergy; vectorGEDIISForce = vectorOldForce; } } this->OutputLog(messageTakingRFOStep); // Level shift Hessian redundant modes this->ShiftHessianRedundantMode(matrixHessian, molecule); //Calculate RFO step MallocerFreer::GetInstance()->Malloc(&matrixStep, molecule.GetNumberAtoms(), CartesianType_end); vectorStep = &matrixStep[0][0]; this->CalcRFOStep(vectorStep, matrixHessian, vectorForce, trustRadius, dimension); double approximateChange = this->ApproximateEnergyChange(dimension, matrixHessian, vectorGEDIISForce, vectorStep); // Take a RFO step bool doLineSearch = false; bool tempCanOutputLogs = false; if(doLineSearch){ this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixStep, elecState, dt); } else{ this->UpdateMolecularCoordinates(molecule, matrixStep); // Broadcast to all processes int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); molecule.BroadcastConfigurationToAllProcesses(root); this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); } this->UpdateTrustRadius(trustRadius, approximateChange, preRFOEnergy, lineSearchCurrentEnergy); this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs()); // check convergence if(this->SatisfiesConvergenceCriterion(matrixForce, molecule, lineSearchInitialEnergy, lineSearchCurrentEnergy, maxGradientThreshold, rmsGradientThreshold)){ *obtainesOptimizedStructure = true; break; } //Calculate displacement (K_k at Eq. (15) in [SJTO_1983]) this->CalcDisplacement(matrixDisplacement, matrixOldCoordinates, molecule); matrixForce = electronicStructure->GetForce(elecState); vectorForce = &matrixForce[0][0]; history.AddEntry(lineSearchCurrentEnergy, molecule, matrixForce); // Update Hessian this->UpdateHessian(matrixHessian, dimension, vectorForce, vectorOldForce, &matrixDisplacement[0][0]); // Check for hill climbing if(lineSearchCurrentEnergy > lineSearchInitialEnergy){ this->OutputLog(this->messageHillClimbing); this->RollbackMolecularGeometry(molecule, matrixOldCoordinates); lineSearchCurrentEnergy = lineSearchInitialEnergy; } } *lineSearchedEnergy = lineSearchCurrentEnergy; } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&matrixHessian, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorOldForce, dimension); MallocerFreer::GetInstance()->Free(&matrixStep , molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixDisplacement , molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixOldCoordinates , molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixGEDIISCoordinates, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixGEDIISForce , molecule.GetNumberAtoms(), CartesianType_end); throw ex; } MallocerFreer::GetInstance()->Free(&matrixHessian, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorOldForce, dimension); MallocerFreer::GetInstance()->Free(&matrixStep , molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixDisplacement , molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixOldCoordinates , molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixGEDIISCoordinates, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixGEDIISForce , molecule.GetNumberAtoms(), CartesianType_end); } GEDIIS::GEDIISHistory::GEDIISHistory():maxEntryCount(5){ this->SetMessages(); } GEDIIS::GEDIISHistory::~GEDIISHistory(){ for(entryList_t::iterator i = this->entryList.begin(); i != this->entryList.end(); i++){ delete *i; } } void GEDIIS::GEDIISHistory::SetMessages(){ this->errorMessageNegativeGEDIISCoefficient = "GEDIIS coefficients contains negative value."; this->errorMessageNotSufficientHistory = "GEDIIS history is not sufficient."; } void GEDIIS::GEDIISHistory::AddEntry(double energy, const MolDS_base::Molecule& molecule, double const* const* matrixForce){ this->entryList.push_back(new Entry(energy, molecule, matrixForce)); if(this->entryList.size() > this->maxEntryCount){ delete this->entryList.front(); this->entryList.pop_front(); } } void GEDIIS::GEDIISHistory::DiscardEntries(){ this->entryList.clear(); } GEDIIS::GEDIISHistory::Entry::Entry(double energy, const MolDS_base::Molecule& molecule, double const* const* matrixForce): energy(energy),numAtoms(molecule.GetNumberAtoms()),matrixCoordinate(NULL),matrixForce(NULL) { MallocerFreer::GetInstance()->Malloc(&this->matrixCoordinate, this->numAtoms, CartesianType_end); MallocerFreer::GetInstance()->Malloc(&this->matrixForce, this->numAtoms, CartesianType_end); #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i = 0; i < this->numAtoms; i++){ const Atom* atom = molecule.GetAtom(i); const double* xyz = atom->GetXyz(); for(int j = 0; j < CartesianType_end; j++){ this->matrixCoordinate[i][j] = xyz[j]; this->matrixForce[i][j] = matrixForce[i][j]; } } } GEDIIS::GEDIISHistory::Entry::~Entry(){ MallocerFreer::GetInstance()->Free(&this->matrixCoordinate, this->numAtoms, CartesianType_end); MallocerFreer::GetInstance()->Free(&this->matrixForce, this->numAtoms, CartesianType_end); } void GEDIIS::GEDIISHistory::SolveGEDIISEquation(double* gediisEnergy, double** matrixCoordinate, double** matrixForce){ double** gediisMatrix = NULL; double* gediisCoeffs = NULL; double* bufForce = NULL; double* bufCoord = NULL; const int numCoeffs = this->entryList.size(); const int size = numCoeffs + 1; const int numAtoms = this->entryList.front()->GetNumberAtoms(); const int dimension = numAtoms * CartesianType_end; typedef entryList_t::iterator iter; if(numCoeffs <= 1){ MolDSException ex(this->errorMessageNotSufficientHistory); ex.SetKeyValue(GEDIISErrorID, GEDIISNotSufficientHistory); throw ex; } MallocerFreer::GetInstance()->Malloc(&gediisMatrix, size, size); MallocerFreer::GetInstance()->Malloc(&gediisCoeffs, size); MallocerFreer::GetInstance()->Malloc(&bufForce, dimension); MallocerFreer::GetInstance()->Malloc(&bufCoord, dimension); try{ iter it1 = this->entryList.begin(); for(int i = 0; it1 != this->entryList.end(); it1++,i++){ const Entry* entry1 = *it1; gediisCoeffs[i] = entry1->GetEnergy(); iter it2 = it1; for(int j = i; it2 != this->entryList.end(); it2++, j++){ const Entry* entry2 = *it2; MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &entry1->GetForce()[0][0], &bufForce[0]); MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &entry1->GetCoordinate()[0][0], &bufCoord[0]); MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension, -1.0, &entry2->GetForce()[0][0], &bufForce[0]); MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension, -1.0, &entry2->GetCoordinate()[0][0], &bufCoord[0]); gediisMatrix[i][j] = gediisMatrix[j][i] = - MolDS_wrappers::Blas::GetInstance()->Ddot(dimension, bufCoord, bufForce); } gediisMatrix[i][size-1] = gediisMatrix[size-1][i] = 1; } gediisMatrix[size-1][size-1] = 0; gediisCoeffs[size-1] = 1; MolDS_wrappers::Lapack::GetInstance()->Dsysv(gediisMatrix, gediisCoeffs, size); MallocerFreer::GetInstance()->Initialize(matrixCoordinate, numAtoms, CartesianType_end); it1 = this->entryList.begin(); for(int i = 0; it1 != this->entryList.end(); it1++,i++){ if(gediisCoeffs[i]<0){ // delete *it1; // this->entryList.erase(it1); MolDSException ex(this->errorMessageNegativeGEDIISCoefficient); ex.SetKeyValue(GEDIISErrorID, GEDIISNegativeCoefficient); throw ex; } MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension, gediisCoeffs[i], &(*it1)->GetCoordinate()[0][0], &matrixCoordinate[0][0]); MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension, gediisCoeffs[i], &(*it1)->GetForce()[0][0], &matrixForce[0][0]); } *gediisEnergy = gediisCoeffs[numCoeffs]; } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&gediisMatrix, size, size); MallocerFreer::GetInstance()->Free(&gediisCoeffs, size); MallocerFreer::GetInstance()->Free(&bufForce, dimension); MallocerFreer::GetInstance()->Free(&bufCoord, dimension); if(ex.HasKey(LapackInfo)){ ex.SetKeyValue(GEDIISErrorID, GEDIISLapackInfo); } throw ex; } MallocerFreer::GetInstance()->Free(&gediisMatrix, size, size); MallocerFreer::GetInstance()->Free(&gediisCoeffs, size); MallocerFreer::GetInstance()->Free(&bufForce, dimension); MallocerFreer::GetInstance()->Free(&bufCoord, dimension); } } molds/src/optimization/BFGS.cpp0000644000175000017500000006574312255563413015043 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #include #include #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"../wrappers/Blas.h" #include"../wrappers/Lapack.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"Optimizer.h" #include"BFGS.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_optimization{ BFGS::BFGS(){ this->SetMessages(); //this->OutputLog("BFGS created\n"); } BFGS::~BFGS(){ //this->OutputLog("BFGS deleted\n"); } void BFGS::SetMessages(){ Optimizer::SetMessages(); this->errorMessageNotEnebleTheoryType = "Error in optimization::BFGS::CheckEnableTheoryType: Non available theory is set.\n"; this->errorMessageGeometyrOptimizationNotConverged = "Error in optimization::BFGS::Optimize: Optimization did not met convergence criterion.\n"; this->errorMessageNaNInRFOStep = "Error in optimization::BFGS::Optimize: RFO step has gone NaN. (lambda * s[%d] = %e, lambda = %e, alpha = %e)\n"; this->messageStartBFGSStep = "\n========== START: BFGS step "; this->messageHillClimbing = "Detected hill climbing.\n" "Rolling back molecular geometry.\n"; this->messageRecalculateRFOStep = "Recalculating RFO step...\n"; this->messageRawHessianEigenvalues = "Eigenvalues of the raw Hessian:"; this->messageShiftedHessianEigenvalues = "Eigenvalues of the level shifted hessian:"; this->formatEnergyChangeComparison = "\n" "actual energy change = %e\n" "expected energy change = %e\n" "actual/expected energy change = %f\n"; this->formatLowestHessianEigenvalue = "Lowest eigenvalue of the augmented Hessian = %f\n"; this->format2ndLowestHessianEigenvalue = "2nd lowest eigenvalue of the augmented Hessian = %f\n"; this->format3rdLowestHessianEigenvalue = "3rd lowest eigenvalue of the augmented Hessian = %f\n"; this->formatRFOStepSize = "Calculated RFO step size = %f\n"; this->formatTrustRadiusIs = "Trust radius is %f\n"; this->formatIncreaseScalingFactor = "Scaling factor is increased to %e.\n"; } void BFGS::SearchMinimum(boost::shared_ptr electronicStructure, Molecule& molecule, double* lineSearchedEnergy, bool* obtainesOptimizedStructure) const { int elecState = Parameters::GetInstance()->GetElectronicStateIndexOptimization(); double dt = Parameters::GetInstance()->GetTimeWidthOptimization(); int totalSteps = Parameters::GetInstance()->GetTotalStepsOptimization(); double maxGradientThreshold = Parameters::GetInstance()->GetMaxGradientOptimization(); double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization(); double lineSearchCurrentEnergy = 0.0; double lineSearchInitialEnergy = 0.0; double const* const* matrixForce = NULL; double const* vectorForce = NULL; const int dimension = molecule.GetNumberAtoms()*CartesianType_end; double** matrixHessian = NULL; double* vectorOldForce = NULL; double* vectorStep = NULL; double** matrixStep = NULL; double** matrixOldCoordinates = NULL; double* vectorOldCoordinates = NULL; double** matrixDisplacement = NULL; double trustRadius = Parameters::GetInstance()->GetInitialTrustRadiusOptimization(); const double maxNormStep = Parameters::GetInstance()->GetMaxNormStepOptimization(); try{ // initialize Hessian with unit matrix MallocerFreer::GetInstance()->Malloc(&matrixHessian, dimension, dimension); const double one = 1; MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &one, 0, &matrixHessian[0][0], dimension+1); // initial calculation bool requireGuess = true; this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, this->CanOutputLogs()); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); requireGuess = false; matrixForce = electronicStructure->GetForce(elecState); vectorForce = &matrixForce[0][0]; for(int s=0; sOutputLog(boost::format("%s%d\n\n") % this->messageStartBFGSStep % (s+1)); // Store old Force data MallocerFreer::GetInstance()->Malloc(&vectorOldForce, dimension); MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, vectorForce, vectorOldForce); this->StoreMolecularGeometry(matrixOldCoordinates, molecule); // Level shift Hessian redundant modes this->ShiftHessianRedundantMode(matrixHessian, molecule); // Limit the trustRadius to maxNormStep trustRadius=min(trustRadius,maxNormStep); //Calculate RFO step MallocerFreer::GetInstance()->Malloc(&matrixStep, molecule.GetNumberAtoms(), CartesianType_end); vectorStep = &matrixStep[0][0]; this->CalcRFOStep(vectorStep, matrixHessian, vectorForce, trustRadius, dimension); double approximateChange = this->ApproximateEnergyChange(dimension, matrixHessian, vectorForce, vectorStep); // Take a RFO step bool doLineSearch = false; bool tempCanOutputLogs = false; lineSearchInitialEnergy = lineSearchCurrentEnergy; if(doLineSearch){ this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixStep, elecState, dt); } else{ this->UpdateMolecularCoordinates(molecule, matrixStep); // Broadcast to all processes int root = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); molecule.BroadcastConfigurationToAllProcesses(root); this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, tempCanOutputLogs); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); } this->OutputMoleculeElectronicStructure(electronicStructure, molecule, this->CanOutputLogs()); this->UpdateTrustRadius(trustRadius, approximateChange, lineSearchInitialEnergy, lineSearchCurrentEnergy); // check convergence if(this->SatisfiesConvergenceCriterion(matrixForce, molecule, lineSearchInitialEnergy, lineSearchCurrentEnergy, maxGradientThreshold, rmsGradientThreshold)){ *obtainesOptimizedStructure = true; break; } if(lineSearchCurrentEnergy > lineSearchInitialEnergy){ this->OutputLog(this->messageHillClimbing); this->RollbackMolecularGeometry(molecule, matrixOldCoordinates); lineSearchCurrentEnergy = lineSearchInitialEnergy; } //Calculate displacement (K_k at Eq. (15) in [SJTO_1983]) this->CalcDisplacement(matrixDisplacement, matrixOldCoordinates, molecule); matrixForce = electronicStructure->GetForce(elecState); vectorForce = &matrixForce[0][0]; // Update Hessian this->UpdateHessian(matrixHessian, dimension, vectorForce, vectorOldForce, &matrixDisplacement[0][0]); } *lineSearchedEnergy = lineSearchCurrentEnergy; } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&matrixHessian, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorOldForce, dimension); MallocerFreer::GetInstance()->Free(&matrixStep, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixDisplacement, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixOldCoordinates, molecule.GetNumberAtoms(), CartesianType_end); throw ex; } MallocerFreer::GetInstance()->Free(&matrixHessian, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorOldForce, dimension); MallocerFreer::GetInstance()->Free(&matrixStep, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixDisplacement, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixOldCoordinates, molecule.GetNumberAtoms(), CartesianType_end); } void BFGS::CalcRFOStep(double* vectorStep, double const* const* matrixHessian, double const* vectorForce, const double trustRadius, const int dimension) const{ double** matrixAugmentedHessian = NULL; double* vectorEigenValues = NULL; double normStep = 0; try{ double alpha = 1; do{ // Prepare the modified augmented Hessian // See Eq. (7) in [EPW_1997] MallocerFreer::GetInstance()->Malloc(&matrixAugmentedHessian, dimension+1,dimension+1); for(int i=0;iMalloc(&vectorEigenValues, dimension+1); //TODO: calculate eigenvalues first then calculate only an eigenvector needed bool calcEigenVectors = true; MolDS_wrappers::Lapack::GetInstance()->Dsyevd(&matrixAugmentedHessian[0], &vectorEigenValues[0], dimension+1, calcEigenVectors); // Select a RFO step as the eigenvector whose eivenvalue is the lowest for(int i=0;ierrorMessageNaNInRFOStep) % i % matrixAugmentedHessian[0][i] % matrixAugmentedHessian[0][dimension] % alpha); } } // // Calculate size of the RFO step normStep = 0; for(int i=0;iOutputLog(boost::format(this->formatLowestHessianEigenvalue) % vectorEigenValues[0]); this->OutputLog(boost::format(this->format2ndLowestHessianEigenvalue) % vectorEigenValues[1]); this->OutputLog(boost::format(this->format3rdLowestHessianEigenvalue) % vectorEigenValues[2]); this->OutputLog(boost::format(this->formatRFOStepSize) % normStep); this->OutputLog(boost::format(this->formatTrustRadiusIs) % trustRadius); // Limit the step size to trustRadius if(normStep > trustRadius){ alpha *= normStep / trustRadius * 1.1; // 1.1 is speed up factor this->OutputLog(boost::format(this->formatIncreaseScalingFactor) % alpha); this->OutputLog(this->messageRecalculateRFOStep); } }while(normStep > trustRadius); } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&matrixAugmentedHessian, dimension+1, dimension+1); MallocerFreer::GetInstance()->Free(&vectorEigenValues, dimension+1); throw ex; } MallocerFreer::GetInstance()->Free(&matrixAugmentedHessian, dimension+1, dimension+1); MallocerFreer::GetInstance()->Free(&vectorEigenValues, dimension+1); } void BFGS::UpdateHessian(double **matrixHessian, const int dimension, double const* vectorForce, double const* vectorOldForce, double const* vectorDisplacement) const{ double const* const K = &vectorDisplacement[0]; // K_k in eq. 15 on [SJTO_1983] double *P = NULL; // P_k in eq. 14 on [SJTO_1983] double *HK = NULL; // H_k K_k at third term on RHS of Eq. (13) in [SJTO_1983] try{ MallocerFreer::GetInstance()->Malloc(&P, dimension); MallocerFreer::GetInstance()->Malloc(&HK, dimension); double KHK = 0; double PK = 0; // initialize P_k according to Eq. (14) in [SJTO_1983] // note: gradient = -1 * force MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, vectorOldForce, P); MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension, -1.0, vectorForce, P); // P_k^T K_k at second term at RHS of Eq. (13) in [SJTO_1983] PK = MolDS_wrappers::Blas::GetInstance()->Ddot(dimension, P, K); //H_k K_k at third term on RHS of Eq. (13) in [SJTO_1983] MolDS_wrappers::Blas::GetInstance()->Dsymv(dimension, matrixHessian, K, HK); //K_k^T H_k K_k at third term on RHS of Eq. (13) in [SJTO_1983] KHK = MolDS_wrappers::Blas::GetInstance()->Ddot(dimension, K, HK); // Calculate H_k+1 according to Eq. (13) in [SJTO_1983] // Add second term in RHS of Eq. (13) in [SJTO_1983] MolDS_wrappers::Blas::GetInstance()->Dsyr(dimension, 1.0/PK, P, matrixHessian); // Add third term in RHS of Eq. (13) in [SJTO_1983] MolDS_wrappers::Blas::GetInstance()->Dsyr(dimension, -1.0/KHK, HK, matrixHessian); } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&P, dimension); MallocerFreer::GetInstance()->Free(&HK, dimension); throw ex; } MallocerFreer::GetInstance()->Free(&P, dimension); MallocerFreer::GetInstance()->Free(&HK, dimension); } // Level shift eigenvalues of redandant modes to largeEigenvalue void BFGS::ShiftHessianRedundantMode(double** matrixHessian, const Molecule& molecule) const{ const double one = 1; const double largeEigenvalue = 1.0e3; const int numAtoms = molecule.GetNumberAtoms(); const int dimension = numAtoms *CartesianType_end; const int numTranslationalModes = 3; const int numRotationalModes = 3; int numRedundantModes = numTranslationalModes + numRotationalModes; double** vectorsHessianModes = NULL; double* vectorHessianEigenValues = NULL; double** matrixesRedundantModes[] = {NULL, NULL, NULL, NULL, NULL, NULL}; double* vectorsRedundantModes[] = {NULL, NULL, NULL, NULL, NULL, NULL}; double** matrixProjection = NULL; double* vectorProjectedRedundantMode = NULL; double** matrixShiftedHessianBuffer = NULL; const double matrixesRotationalModeGenerators[numRotationalModes] [CartesianType_end] [CartesianType_end] = {{{0, 0, 0}, {0, 0, -1}, { 0, 1, 0}}, {{0, 0, 1}, {0, 0, 0}, {-1, 0, 0}}, {{0, -1, 0}, {1, 0, 0}, { 0, 0, 0}}}; try{ // Prepare translational modes for(int c=0; cMalloc(&matrixesRedundantModes[c], numAtoms, CartesianType_end); vectorsRedundantModes[c] = &matrixesRedundantModes[c][0][0]; } for(int c=0; cMalloc(&matrixesRedundantModes[c+numTranslationalModes], numAtoms, CartesianType_end); vectorsRedundantModes[c+numTranslationalModes] = &matrixesRedundantModes[c+numTranslationalModes][0][0]; } for(int c=0; cGetXyz(); for(int d=0;dMalloc(&matrixProjection, dimension, dimension); MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension, &one, 0, &matrixProjection[0][0], dimension+1); //Prepare the projection matrix P = I - sum_i u_i u_i^T, that projects redundant modes to 0 vector MallocerFreer::GetInstance()->Malloc(&vectorProjectedRedundantMode, dimension); for(int c=0; cDsymv(dimension, matrixProjection, vectorsRedundantModes[c], vectorProjectedRedundantMode); normSquare = MolDS_wrappers::Blas::GetInstance()->Ddot(dimension, vectorProjectedRedundantMode, vectorProjectedRedundantMode); MolDS_wrappers::Blas::GetInstance()->Dsyr(dimension, -1.0/normSquare, vectorProjectedRedundantMode, matrixProjection); } //// Diagonalize hessian //MallocerFreer::GetInstance()->Malloc(&vectorHessianEigenValues, dimension); //MallocerFreer::GetInstance()->Malloc(&vectorsHessianModes, dimension, dimension); //MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension*dimension, &matrixHessian[0][0], &vectorsHessianModes[0][0]); //bool calcEigenVectors = true; //MolDS_wrappers::Lapack::GetInstance()->Dsyevd(&vectorsHessianModes[0], // &vectorHessianEigenValues[0], // dimension, // calcEigenVectors); // //// Output eigenvalues of the raw Hessian to the log //this->OutputLog(this->messageRawHessianEigenvalues); //for(int i=0;iOutputLog(boost::format("\n%e")%vectorHessianEigenValues[i]); // } // else{ // this->OutputLog(boost::format(",\t%e")%vectorHessianEigenValues[i]); // } //} //this->OutputLog("\n"); // Project Hessian H' = P H P MallocerFreer::GetInstance()->Malloc(&matrixShiftedHessianBuffer, dimension, dimension); // TODO: Use dsymm instead of dgemm MolDS_wrappers::Blas::GetInstance()->Dgemm(dimension, dimension, dimension, matrixProjection , matrixHessian , matrixShiftedHessianBuffer); MolDS_wrappers::Blas::GetInstance()->Dgemm(dimension, dimension, dimension, matrixShiftedHessianBuffer, matrixProjection, matrixHessian); // Shift eigenvalues for redundant mode by adding L sum_i u_i*u_i^T = L ( I - P )= -L (P - I) MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension, -1, &one, 0, &matrixProjection[0][0], dimension + 1); // (P - I) MolDS_wrappers::Blas::GetInstance()->Daxpy(dimension*dimension, -largeEigenvalue, &matrixProjection[0][0], &matrixHessian[0][0]); //// Diagonalize shifted hessian //MolDS_wrappers::Blas::GetInstance()->Dcopy(dimension*dimension, &matrixHessian[0][0], &vectorsHessianModes[0][0]); //calcEigenVectors = true; //MolDS_wrappers::Lapack::GetInstance()->Dsyevd(&vectorsHessianModes[0], // &vectorHessianEigenValues[0], // dimension, // calcEigenVectors); // //// Output eigenvalues of the shifted Hessian to the log //this->OutputLog(this->messageShiftedHessianEigenvalues); //for(int i=0;iOutputLog(boost::format("\n%e")%vectorHessianEigenValues[i]); // } // else{ // this->OutputLog(boost::format(",\t%e")%vectorHessianEigenValues[i]); // } //} //this->OutputLog("\n"); } catch(MolDSException ex) { for(int i=0;iFree(&matrixesRedundantModes[i], numAtoms, CartesianType_end); } MallocerFreer::GetInstance()->Free(&matrixProjection, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorProjectedRedundantMode, dimension); MallocerFreer::GetInstance()->Free(&matrixShiftedHessianBuffer, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorHessianEigenValues, dimension); MallocerFreer::GetInstance()->Free(&vectorsHessianModes, dimension, dimension); } for(int i=0;iFree(&matrixesRedundantModes[i], numAtoms, CartesianType_end); } MallocerFreer::GetInstance()->Free(&matrixProjection, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorProjectedRedundantMode, dimension); MallocerFreer::GetInstance()->Free(&matrixShiftedHessianBuffer, dimension, dimension); MallocerFreer::GetInstance()->Free(&vectorHessianEigenValues, dimension); MallocerFreer::GetInstance()->Free(&vectorsHessianModes, dimension, dimension); } double BFGS::ApproximateEnergyChange(int dimension, double const* const* matrixHessian, double const* vectorForce, double const* vectorStep) const{ // Calculate approximate change of energy using // [2/2] Pade approximant // See Eq. (2) in [BB_1998] double approximateChangeNumerator = 0; double approximateChangeDenominator = 1; for(int i=0;iOutputLog(boost::format(this->formatEnergyChangeComparison) % (currentEnergy-initialEnergy) % approximateEnergyChange % r); if(r < 0) { trustRadius /= 4; } else if(r<0.25){ trustRadius /= 4; } else if(r<0.75){ // keep trust radius } else if(r<2){ trustRadius *= 2; } else{ trustRadius /= 2; } } void BFGS::RollbackMolecularGeometry(MolDS_base::Molecule& molecule, double const* const* matrixOldCoordinates)const{ // Rollback molecular geometry bool tempCanOutputLogs = molecule.CanOutputLogs(); bool rollbackCanOutputLogs = true; molecule.SetCanOutputLogs(rollbackCanOutputLogs); for(int i=0;iGetXyz(); for(int j=0;jMalloc(&matrixDisplacement, molecule.GetNumberAtoms(), CartesianType_end); for(int i=0;iGetXyz(); for(int j=0;jMalloc(&matrixCoordinates, molecule.GetNumberAtoms(), CartesianType_end); for(int i=0;iGetXyz(); for(int j=0;j. // //************************************************************************// #ifndef INCLUDED_STEEPEST_DESCENT #define INCLUDED_STEEPEST_DESCENT namespace MolDS_optimization{ class SteepestDescent : public MolDS_optimization::Optimizer{ public: SteepestDescent(); ~SteepestDescent(); protected: void SetMessages(); private: std::string messageStartSteepestDescentStep; void SearchMinimum(boost::shared_ptr electronicStructure, MolDS_base::Molecule& molecule, double* lineSearchedEnergy, bool* obainesOptimizedStructure) const; }; } #endif molds/src/optimization/ConjugateGradient.cpp0000644000175000017500000001665212255563413017712 0ustar mbamba//************************************************************************// // 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 . // //************************************************************************// #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"Optimizer.h" #include"ConjugateGradient.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_optimization{ ConjugateGradient::ConjugateGradient(){ this->SetMessages(); //this->OutputLog("ConjugateGradient created\n"); } ConjugateGradient::~ConjugateGradient(){ //this->OutputLog("ConjugateGradient deleted\n"); } void ConjugateGradient::SetMessages(){ Optimizer::SetMessages(); this->errorMessageNotEnebleTheoryType = "Error in optimization::ConjugateGradient::CheckEnableTheoryType: Non available theory is set.\n"; this->errorMessageGeometyrOptimizationNotConverged = "Error in optimization::ConjugateGradient::Optimize: Optimization did not met convergence criterion.\n"; this->messageStartConjugateGradientStep = "\n========== START: Conjugate gradient step "; } void ConjugateGradient::SearchMinimum(boost::shared_ptr electronicStructure, Molecule& molecule, double* lineSearchedEnergy, bool* obtainesOptimizedStructure) const{ int elecState = Parameters::GetInstance()->GetElectronicStateIndexOptimization(); double dt = Parameters::GetInstance()->GetTimeWidthOptimization(); int totalSteps = Parameters::GetInstance()->GetTotalStepsOptimization(); double maxGradientThreshold = Parameters::GetInstance()->GetMaxGradientOptimization(); double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization(); double lineSearchCurrentEnergy = 0.0; double lineSearchInitialEnergy = 0.0; double const* const* matrixForce = NULL; double** oldMatrixForce = NULL; double** matrixSearchDirection = NULL; // initial calculation bool requireGuess = true; this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, this->CanOutputLogs()); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); requireGuess = false; matrixForce = electronicStructure->GetForce(elecState); try{ MallocerFreer::GetInstance()->Malloc(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Malloc(&matrixSearchDirection, molecule.GetNumberAtoms(), CartesianType_end); for(int a=0;aOutputLog(boost::format("%s%d\n\n") % this->messageStartConjugateGradientStep.c_str() % (s+1)); lineSearchInitialEnergy = lineSearchCurrentEnergy; // do line search this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixSearchDirection, elecState, dt); // update matrixSearchDirection this->UpdateSearchDirection(&matrixForce, oldMatrixForce, matrixSearchDirection, electronicStructure, molecule, elecState); // check convergence if(this->SatisfiesConvergenceCriterion(matrixForce, molecule, lineSearchInitialEnergy, lineSearchCurrentEnergy, maxGradientThreshold, rmsGradientThreshold)){ *obtainesOptimizedStructure = true; break; } } } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixSearchDirection, molecule.GetNumberAtoms(), CartesianType_end); throw ex; } MallocerFreer::GetInstance()->Free(&oldMatrixForce, molecule.GetNumberAtoms(), CartesianType_end); MallocerFreer::GetInstance()->Free(&matrixSearchDirection, molecule.GetNumberAtoms(), CartesianType_end); *lineSearchedEnergy = lineSearchCurrentEnergy; } void ConjugateGradient::UpdateSearchDirection(double const* const** matrixForce, double** oldMatrixForce, double** matrixSearchDirection, boost::shared_ptr electronicStructure, const MolDS_base::Molecule& molecule, int elecState) const{ for(int a=0;aGetForce(elecState); double beta=0.0; double temp=0.0; for(int a=0;a. // //************************************************************************// #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"Optimizer.h" #include"SteepestDescent.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_optimization{ SteepestDescent::SteepestDescent(){ this->SetMessages(); //this->OutputLog("SteepestDescent created\n"); } SteepestDescent::~SteepestDescent(){ //this->OutputLog("SteepestDescent deleted\n"); } void SteepestDescent::SetMessages(){ Optimizer::SetMessages(); this->errorMessageNotEnebleTheoryType = "Error in optimization::SteepestDescent::CheckEnableTheoryType: Non available theory is set.\n"; this->errorMessageGeometyrOptimizationNotConverged = "Error in optimization::SteepestDescent::Optimize: Optimization did not met convergence criterion.\n"; this->messageStartSteepestDescentStep = "\n========== START: Steepest Descent step "; } void SteepestDescent::SearchMinimum(boost::shared_ptr electronicStructure, Molecule& molecule, double* lineSearchedEnergy, bool* obtainesOptimizedStructure) const{ int elecState = Parameters::GetInstance()->GetElectronicStateIndexOptimization(); double dt = Parameters::GetInstance()->GetTimeWidthOptimization(); int totalSteps = Parameters::GetInstance()->GetTotalStepsOptimization(); double maxGradientThreshold = Parameters::GetInstance()->GetMaxGradientOptimization(); double rmsGradientThreshold = Parameters::GetInstance()->GetRmsGradientOptimization(); double lineSearchCurrentEnergy = 0.0; double lineSearchInitialEnergy = 0.0; double const* const* matrixForce = NULL; // initial calculation bool requireGuess = true; this->UpdateElectronicStructure(electronicStructure, molecule, requireGuess, this->CanOutputLogs()); requireGuess = false; matrixForce = electronicStructure->GetForce(elecState); lineSearchCurrentEnergy = electronicStructure->GetElectronicEnergy(elecState); for(int s=0; sOutputLog(boost::format("%s%d\n\n") % this->messageStartSteepestDescentStep.c_str() % (s+1)); lineSearchInitialEnergy = lineSearchCurrentEnergy; // do line search this->LineSearch(electronicStructure, molecule, lineSearchCurrentEnergy, matrixForce, elecState, dt); // update force matrixForce = electronicStructure->GetForce(elecState); // check convergence if(this->SatisfiesConvergenceCriterion(matrixForce, molecule, lineSearchInitialEnergy, lineSearchCurrentEnergy, maxGradientThreshold, rmsGradientThreshold)){ *obtainesOptimizedStructure = true; break; } } *lineSearchedEnergy = lineSearchCurrentEnergy; } } molds/src/mndo/0000755000175000017500000000000012255563414012007 5ustar mbambamolds/src/mndo/Mndo.h0000644000175000017500000010502412255563413013056 0ustar mbamba//************************************************************************// // 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_MNDO #define INCLUDED_MNDO namespace MolDS_mndo{ /*** * Main References for MNDO are [DT_1977, DT_1977-2, DT_1977-3] */ class Mndo : public MolDS_zindo::ZindoS{ public: Mndo(); virtual ~Mndo(); virtual void SetMolecule(MolDS_base::Molecule* molecule); virtual void OutputSCFResults() const; protected: std::string errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes; std::string errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles; std::string errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles; std::string errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles; std::string errorMessageGetNddoRepulsionIntegral; std::string errorMessageGetNddoRepulsionIntegralBadAtomTypes; std::string errorMessageGetNddoRepulsionIntegral1stDerivative; std::string errorMessageGetNddoRepulsionIntegral2ndDerivative; std::string errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix; std::string errorMessageCalcTwoElecsTwoAtomCoresNullMatrix; std::string errorMessageCalcTwoElecsAtomEpcCoresNullMatrix; std::string errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms; std::string errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs; std::string errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms; std::string errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms; std::string errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix; std::string errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix; virtual void SetMessages(); virtual void SetEnableAtomTypes(); virtual void CalcSCFProperties(); virtual void CalcNormalModes(double** normalModes, double* normalForceConstants, const MolDS_base::Molecule& molecule) const; virtual void CalcForce(const std::vector& elecStates); virtual double GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const; virtual double GetAtomCoreEpcCoulombEnergy (int indexAtom, int indexEpc ) const; virtual double GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA) const; virtual double GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; virtual double GetFockDiagElement(const MolDS_base_atoms::Atom& atomA, int indexAtomA, int mu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual double GetFockOffDiagElement(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, int indexAtomA, int indexAtomB, int mu, int nu, const MolDS_base::Molecule& molecule, double const* const* gammaAB, double const* const* overelap, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const; virtual void CalcDiatomicOverlapAOsInDiatomicFrame(double** diatomicOverlapAOs, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(double** diatomicOverlapAOsDeri, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual void CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(double** diatomicOverlapAOs2ndDeri, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; virtual double GetCoulombInt(MolDS_base::OrbitalType orbital1, MolDS_base::OrbitalType orbital2, const MolDS_base_atoms::Atom& atom) const; virtual double GetExchangeInt(MolDS_base::OrbitalType orbital1, MolDS_base::OrbitalType orbital2, const MolDS_base_atoms::Atom& atom) const; virtual void CalcTwoElecsTwoCores(double****** twoElecsTwoAtomCores, double****** twoElecsAtomEpcCores, const MolDS_base::Molecule& molecule) const; virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const MolDS_base::Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const; virtual void CalcCISMatrix(double** matrixCIS) const; virtual double GetSmallQElement(int moI, int moP, double const* const* xiOcc, double const* const* xiVir, double const* const* eta) const; virtual double GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) const; private: std::string errorMessageMultipoleA; std::string errorMessageMultipoleB; std::string messageHeatsFormation; std::string messageHeatsFormationTitle; double**** twoElecsTwoAtomCoresMpiBuff; double**** twoElecsAtomEpcCoresMpiBuff; double heatsFormation; void CalcTwoElecsTwoAtomCores(double****** twoElecsTwoAtomCores, const MolDS_base::Molecule& molecule) const; void CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores, const MolDS_base::Molecule& molecule) const; double GetAuxiliaryDiatomCoreRepulsionEnergy(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, double distanceAB) const; double GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, double distanceAB, MolDS_base::CartesianType axisA) const; double GetAuxiliaryDiatomCoreRepulsionEnergy2ndDerivative(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, double distanceAB, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; double GetCISCoefficientMOEnergy(int k, int l, int r, int numberActiveVir) const; double GetCISCoefficientTwoElecIntegral(int k, int l, int p, int q, int r, int s, int numberActiveVir) const; void CalcHessianSCF(double** hessianSCF, bool isMassWeighted) const; double GetHessianElementSameAtomsSCF(int indexAtomA, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* diatomicOverlapAOs1stDerivs, double const* const* const* const* const* diatomicOverlapAOs2ndDerivs, double const* const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs, double const* const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const; double GetHessianElementDifferentAtomsSCF(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA, MolDS_base::CartesianType axisB, double const* const* orbitalElectronPopulation, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* diatomicOverlapAOs1stDerivs, double const* const* const* const* const* diatomicOverlapAOs2ndDerivs, double const* const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs, double const* const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const; void MallocTempMatricesEachThreadCalcHessianSCF(double***** diatomicOverlapAOs1stDerivs, double****** diatomicOverlapAOs2ndDerivs, double******* diatomicTwoElecsTwoCores1stDerivs, double******** diatomicTwoElecsTwoCores2ndDerivs, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double***** tmpRotMat2ndDerivs, double***** tmpDiatomicTwoElecsTwoCores, double****** tmpDiatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpDiaOverlapAOs2ndDerivInDiaFrame, double**** tmpDiaOverlapAOs1stDerivs, double***** tmpDiaOverlapAOs2ndDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const; void FreeTempMatricesEachThreadCalcHessianSCF(double***** diatomicOverlapAOs1stDerivs, double****** diatomicOverlapAOs2ndDerivs, double******* diatomicTwoElecsTwoCores1stDerivs, double******** diatomicTwoElecsTwoCores2ndDerivs, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double***** tmpRotMat2ndDerivs, double***** tmpDiatomicTwoElecsTwoCores, double****** tmpDiatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpDiaOverlapAOs2ndDerivInDiaFrame, double**** tmpDiaOverlapAOs1stDerivs, double***** tmpDiaOverlapAOs2ndDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const; double GetAuxiliaryHessianElement1(int mu, int nu, int indexAtomA, int indexAtomC, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const; double GetAuxiliaryHessianElement2(int mu, int nu, int indexAtomA, int indexAtomB, int indexAtomC, MolDS_base::CartesianType axisA, MolDS_base::CartesianType axisB, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; double GetAuxiliaryHessianElement3(int lambda, int sigma, int indexAtomA, int indexAtomC, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const; double GetAuxiliaryHessianElement4(int lambda, int sigma, int indexAtomA, int indexAtomB, int indexAtomC, MolDS_base::CartesianType axisA, MolDS_base::CartesianType axisB, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; double GetAuxiliaryHessianElement5(int mu, int lambda, int indexAtomA, int indexAtomC, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* diatomicOverlapAOs2ndDerivs) const; double GetAuxiliaryHessianElement6(int mu, int lambda, int indexAtomA, int indexAtomB, int indexAtomC, MolDS_base::CartesianType axisA, MolDS_base::CartesianType axisB, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* diatomicOverlapAOs1stDerivs) const; double GetAuxiliaryHessianElement7(int mu, int nu, int lambda, int sigma, int indexAtomA, int indexAtomC, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const; double GetAuxiliaryHessianElement8(int mu, int nu, int lambda, int sigma, int indexAtomA, int indexAtomB, int indexAtomC, MolDS_base::CartesianType axisA, MolDS_base::CartesianType axisB, double const* const* orbitalElectronPopulation, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcOrbitalElectronPopulation1stDerivatives(double**** orbitalElectronPopulation1stDerivatives) const; void SolveCPHF(double** solutionsCPHF, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces) const; void CalcStaticFirstOrderFocks(double** staticFirstOrderFocks, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces) const; void CalcStaticFirstOrderFock(double* staticFirstOrderFock, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces, int indexAtomA, MolDS_base::CartesianType axisA) const; void MallocTempMatricesStaticFirstOrderFock(double****** diatomicTwoElecsTwoCores1stDeriv, double**** diatomicOverlapAOs1stDeriv, double*** tmpRotMat, double**** tmpRotMat1stDerivs, double***** tmpDiatomicTwoElecTwo) const; void FreeTempMatricesStaticFirstOrderFock(double****** diatomicTwoElecsTwoCores1stDeriv, double**** diatomicOverlapAOs1stDeriv, double*** tmpRotMat, double**** tmpRotMat1stDerivs, double***** tmpDiatomicTwoElecTwo) const; void CalcMatrixCPHF(double** matrixCPHF, const std::vector& nonRedundantQIndeces, const std::vector& redundantQIndeces) const; void MallocTempMatricesSolveCPHF(double*** matrixCPHF, int dimensionCPHF) const; void FreeTempMatricesSolveCPHF(double*** matrixCPHF, int dimensionCPHF) const; void CalcHeatsFormation(double* heatsFormation, const MolDS_base::Molecule& molecule) const; double GetElectronCoreAttraction(int indexAtomA, int indexAtomB, int mu, int nu, double const* const* const* const* const* const* twoElecsTwoAtomCores) const; double GetElectronCoreAttraction1stDerivative(int indexAtomA, int indexAtomB, int mu, int nu, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivatives, MolDS_base::CartesianType axisA) const; void CalcDiatomicTwoElecsTwoCores(double**** matrix, double* tmpVec, double** tmpRotMat, double** tmpMatrixBC, double* tmpVectorBC, const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB) const; void CalcDiatomicTwoElecsTwoCores(double**** matrix, double* tmpVec, double** tmpRotMat, double** tmpMatrixBC, double* tmpVectorBC, int indexAtomA, int indexAtomB) const; void CalcDiatomicTwoElecsTwoCores1stDerivatives(double***** matrix, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpDiatomicTwoElecsTwoCores, int indexAtomA, int indexAtomB) const; void CalcDiatomicTwoElecsTwoCores2ndDerivatives(double****** matrix, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpRotMat2ndDerivs, double**** tmpDiatomicTwoElecsTwoCores, double***** tmpDiatomicTwoElecsTwoCores1stDerivs, int indexAtomA, int indexAtomB) const; void RotateDiatomicTwoElecsTwoCoresToSpaceFrame(double**** matrix, double* tmpVec, double const* const* rotatingMatrix, double** tmpMatrixBC, double* tmpVectorBC) const; void RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double***** matrix, double const* const* const* const* diatomicTwoElecsTwoCores, double const* const* rotatingMatrix, double const* const* const* rotMat1stDerivatives) const; void RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double****** matrix, double const* const* const* const* diatomicTwoElecsTwoCores, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivatives, double const* const* rotatingMatrix, double const* const* const* rotMat1stDerivatives, double const* const* const* const* rotMat2ndDerivatives) const; void MallocTempMatricesRotateDiatomicTwoElecsTwoCores1stDerivs(double*** twiceRotatingMatrix, double*** twiceRotatingMatrixDerivA, double*** twiceRotatingMatrixDerivB, double*** oldMatrix, double*** rotatedMatrix, double** tmpRotatedVec, double*** tmpMatrix, double** tmpVector, double*** ptrDiatomic) const; void FreeTempMatricesRotateDiatomicTwoElecsTwoCores1stDerivs(double*** twiceRotatingMatrix, double*** twiceRotatingMatrixDerivA, double*** twiceRotatingMatrixDerivB, double*** oldMatrix, double*** rotatedMatrix, double** tmpRotatedVec, double*** tmpMatrix, double** tmpVector, double*** ptrDiatomic) const; double GetNddoRepulsionIntegral(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType mu, MolDS_base::OrbitalType nu, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType lambda, MolDS_base::OrbitalType sigma) const; double GetNddoRepulsionIntegral1stDerivative(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType mu, MolDS_base::OrbitalType nu, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType lambda, MolDS_base::OrbitalType sigma, MolDS_base::CartesianType axisA) const; double GetNddoRepulsionIntegral2ndDerivative(const MolDS_base_atoms::Atom& atomA, MolDS_base::OrbitalType mu, MolDS_base::OrbitalType nu, const MolDS_base_atoms::Atom& atomB, MolDS_base::OrbitalType lambda, MolDS_base::OrbitalType sigma, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; double GetSemiEmpiricalMultipoleInteraction(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, MolDS_base::MultipoleType multipoleA, MolDS_base::MultipoleType multipoleB, double rAB) const; double GetSemiEmpiricalMultipoleInteraction1stDerivative(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, MolDS_base::MultipoleType multipoleA, MolDS_base::MultipoleType multipoleB, double rAB) const; double GetSemiEmpiricalMultipoleInteraction2ndDerivative(const MolDS_base_atoms::Atom& atomA, const MolDS_base_atoms::Atom& atomB, MolDS_base::MultipoleType multipoleA, MolDS_base::MultipoleType multipoleB, double rAB) const; void MallocTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double****** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC, double***** tmpDiatomicTwoElecsTwoCores) const; void FreeTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double****** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC, double***** tmpDiatomicTwoElecsTwoCores) const; void CalcForceSCFElecCoreAttractionPart(double* force, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcForceSCFOverlapAOsPart(double* force, int indexAtomA, int indexAtomB, double const* const* const* diatomicOverlapAOs1stDerivs) const; void CalcForceSCFTwoElecPart(double* force, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcForceExcitedStaticPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcForceExcitedElecCoreAttractionPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; void CalcForceExcitedTwoElecPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const; }; } #endif molds/src/mndo/Mndo.cpp0000644000175000017500000147405012255563414013423 0ustar mbamba//************************************************************************// // 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"../base/containers/ThreadSafeQueue.h" #include"../mpi/MpiInt.h" #include"../mpi/MpiProcess.h" #include"../mpi/AsyncCommunicator.h" #include"../wrappers/Blas.h" #include"../wrappers/Lapack.h" #include"../base/MallocerFreer.h" #include"../base/EularAngle.h" #include"../base/Parameters.h" #include"../base/RealSphericalHarmonicsIndex.h" #include"../base/atoms/Atom.h" #include"../base/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/atoms/mm/EnvironmentalPointCharge.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"../zindo/ZindoS.h" #include"Mndo.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_mndo{ /*** * Main References for MNDO are [DT_1977, DT_1977-2, DT_1977-3] */ Mndo::Mndo() : MolDS_zindo::ZindoS(){ // protedted variables and methods this->theory = MNDO; this->SetMessages(); this->SetEnableAtomTypes(); // private variables this->twoElecsTwoAtomCoresMpiBuff = NULL; this->twoElecsAtomEpcCoresMpiBuff = NULL; this->heatsFormation = 0.0; //this->OutputLog("Mndo created\n"); } Mndo::~Mndo(){ OrbitalType twoElecLimit = dxy; MallocerFreer::GetInstance()->Free(&this->twoElecsTwoAtomCores, this->molecule->GetNumberAtoms(), this->molecule->GetNumberAtoms(), twoElecLimit, twoElecLimit, twoElecLimit, twoElecLimit); MallocerFreer::GetInstance()->Free(&this->twoElecsAtomEpcCores, this->molecule->GetNumberAtoms(), this->molecule->GetNumberEpcs(), twoElecLimit, twoElecLimit, twoElecLimit, twoElecLimit); int numBuff = (twoElecLimit+1)*twoElecLimit/2; MallocerFreer::GetInstance()->Free(&this->twoElecsTwoAtomCoresMpiBuff, this->molecule->GetNumberAtoms(), this->molecule->GetNumberAtoms(), numBuff, numBuff); MallocerFreer::GetInstance()->Free(&this->twoElecsAtomEpcCoresMpiBuff, this->molecule->GetNumberAtoms(), this->molecule->GetNumberEpcs(), numBuff, numBuff); MallocerFreer::GetInstance()->Free(&this->normalForceConstants, CartesianType_end*molecule->GetNumberAtoms()); MallocerFreer::GetInstance()->Free(&this->normalModes, CartesianType_end*molecule->GetNumberAtoms(), CartesianType_end*molecule->GetNumberAtoms()); } void Mndo::SetMolecule(Molecule* molecule){ ZindoS::SetMolecule(molecule); OrbitalType twoElecLimit = dxy; MallocerFreer::GetInstance()->Malloc(&this->twoElecsTwoAtomCores, molecule->GetNumberAtoms(), molecule->GetNumberAtoms(), twoElecLimit, twoElecLimit, twoElecLimit, twoElecLimit); MallocerFreer::GetInstance()->Malloc(&this->twoElecsAtomEpcCores, molecule->GetNumberAtoms(), molecule->GetNumberEpcs(), twoElecLimit, twoElecLimit, twoElecLimit, twoElecLimit); int numBuff = (twoElecLimit+1)*twoElecLimit/2; MallocerFreer::GetInstance()->Malloc(&this->twoElecsTwoAtomCoresMpiBuff, this->molecule->GetNumberAtoms(), this->molecule->GetNumberAtoms(), numBuff, numBuff); MallocerFreer::GetInstance()->Malloc(&this->twoElecsAtomEpcCoresMpiBuff, this->molecule->GetNumberAtoms(), this->molecule->GetNumberEpcs(), numBuff, numBuff); MallocerFreer::GetInstance()->Malloc(&this->normalForceConstants, CartesianType_end*molecule->GetNumberAtoms()); MallocerFreer::GetInstance()->Malloc(&this->normalModes, CartesianType_end*molecule->GetNumberAtoms(), CartesianType_end*molecule->GetNumberAtoms()); } void Mndo::SetMessages(){ this->errorMessageSCFNotConverged = "Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in mndo::Mndo::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in mndo::Mndo::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in mndo::Mndo::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in base_mndo::Mndo::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in base_mndo::Mndo::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageCalcCISMatrix = "Error in mndo::Mndo::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in mndo::Mndo::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes = "Error in mndo::Mndo::GetSemiEmpiricalMultipoleInteraction: Bad atom types are set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles = "Error in mndo::Mndo::GetSemiEmpiricalMultipoleInteraction: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles = "Error in mndo::Mndo::GetSemiEmpiricalMultipoleInteraction1stDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles = "Error in mndo::Mndo::GetSemiEmpiricalMultipoleInteraction2ndDerivative: Bad multipole combintaion is set\n"; this->errorMessageMultipoleA = "Multipole A is: "; this->errorMessageMultipoleB = "Multipole B is: "; this->errorMessageGetNddoRepulsionIntegral = "Error in mndo::Mndo::GetNddoRepulsionIntegral: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegralBadAtomTypes = "Error in mndo::Mndo::GetNddoRepulsionIntegral: Bad atom types are set.\n"; this->errorMessageGetNddoRepulsionIntegral1stDerivative = "Error in mndo::Mndo::GetNddoRepulsionIntegral1stDerivative: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegral2ndDerivative = "Error in mndo::Mndo::GetNddoRepulsionIntegral2ndDerivative: Bad orbital is set.\n"; this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix = "Error in mndo::Mndo::CalcTwoElecsTwoAtomCores: The two elec two atom cores matrix is NULL.\n"; this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix = "Error in mndo::Mndo::CalcTwoElecsAtomEpcCores: The two elec atom-epc cores matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores: Atom A and B is same atom (not EPC).\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores: Atom A and B is same EPC.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores1stDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores2ndDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores1stDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix = "Error in mndo::Mndo::CalcDiatomicTwoElecsTwoCores2ndDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in mndo::Mndo::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in mndo::Mndo::GetElectronicEnergy: excitedEnergies is NULL\n"; this->errorMessageCalcZMatrixForceEtaNull = "Error in mndo::Mndo::CalcZMatrixForce: Nndo::etaMatrixForce is NULL. Call Mndo::CalcEtaMatrixForce before calling Mndo::CalcZMatrixForce.\n"; this->messageSCFMetConvergence = "\n\n\n\t\tMNDO-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: MNDO-SCF **********\n"; this->messageDoneSCF = "********** DONE: MNDO-SCF **********\n\n\n"; this->messageHeatsFormation = "\tHeats of formation:"; this->messageHeatsFormationTitle = "\t\t\t\t| [a.u.] | [Kcal/mol] | \n"; this->messageStartCIS = "********** START: MNDO-CIS **********\n"; this->messageDoneCIS = "********** DONE: MNDO-CIS **********\n\n\n"; this->messageDavidsonConverge = "\n\n\t\tDavidson for MNDO-CIS met convergence criterion(^^b\n\n\n"; } void Mndo::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } double Mndo::GetAuxiliaryDiatomCoreRepulsionEnergy(const Atom& atomA, const Atom& atomB, double distanceAB) const{ double value=0.0; double alphaA = atomA.GetNddoAlpha(this->theory); double alphaB = atomB.GetNddoAlpha(this->theory); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); if(atomA.GetAtomType() == H && (atomB.GetAtomType() == N || atomB.GetAtomType() == O) ){ value = 1.0 + (distanceAB/ang2AU)*exp(-alphaB*distanceAB) + exp(-alphaA*distanceAB); } else if(atomB.GetAtomType() == H && (atomA.GetAtomType() == N || atomA.GetAtomType() == O) ){ value = 1.0 + (distanceAB/ang2AU)*exp(-alphaA*distanceAB) + exp(-alphaB*distanceAB); } else{ value = 1.0 + exp(-alphaA*distanceAB) + exp(-alphaB*distanceAB); } return value; } // First derivative of Mndo::GetAuxiliaryDiatomCoreRepulsionEnergy. // This deivative is related to the Cartesian coordinate of atomA. double Mndo::GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(const Atom& atomA, const Atom& atomB, double distanceAB, CartesianType axisA) const{ double value=0.0; double alphaA = atomA.GetNddoAlpha(this->theory); double alphaB = atomB.GetNddoAlpha(this->theory); double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double dCartesian = (atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA]); if(atomA.GetAtomType() == H && (atomB.GetAtomType() == N || atomB.GetAtomType() == O) ){ value = ((1.0/ang2AU)-alphaB*(distanceAB/ang2AU))*exp(-alphaB*distanceAB) -alphaA*exp(-alphaA*distanceAB); } else if(atomB.GetAtomType() == H && (atomA.GetAtomType() == N || atomA.GetAtomType() == O) ){ value = ((1.0/ang2AU)-alphaA*(distanceAB/ang2AU))*exp(-alphaA*distanceAB) -alphaB*exp(-alphaB*distanceAB); } else{ value = -alphaA*exp(-alphaA*distanceAB) -alphaB*exp(-alphaB*distanceAB); } value *= dCartesian/distanceAB; return value; } // Second derivative of Mndo::GetAuxiliaryDiatomCoreRepulsionEnergy. // Both deivatives are related to the Cartesian coordinate of atomA. double Mndo::GetAuxiliaryDiatomCoreRepulsionEnergy2ndDerivative(const Atom& atomA, const Atom& atomB, double distanceAB, CartesianType axisA1, CartesianType axisA2) const{ double value=0.0; double dCartesian1 = (atomA.GetXyz()[axisA1] - atomB.GetXyz()[axisA1]); double dCartesian2 = (atomA.GetXyz()[axisA2] - atomB.GetXyz()[axisA2]); double pre1=0.0; double pre2=0.0; if(axisA1 == axisA2){ pre1 = 1.0/distanceAB - dCartesian1*dCartesian1/(distanceAB*distanceAB*distanceAB); pre2 = (dCartesian1*dCartesian1)/(distanceAB*distanceAB); } else{ pre1 = -dCartesian1*dCartesian2/(distanceAB*distanceAB*distanceAB); pre2 = dCartesian1*dCartesian2/(distanceAB*distanceAB); } double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double alphaA = atomA.GetNddoAlpha(this->theory); double alphaB = atomB.GetNddoAlpha(this->theory); double fact1=0.0; double fact2=0.0; if(atomA.GetAtomType() == H && (atomB.GetAtomType() == N || atomB.GetAtomType() == O) ){ fact1 = -alphaA*exp(-alphaA*distanceAB) +((1.0/ang2AU) - alphaB*(distanceAB/ang2AU))*exp(-alphaB*distanceAB); fact2 = alphaA*alphaA*exp(-alphaA*distanceAB) +(-2.0*alphaB/ang2AU + (distanceAB/ang2AU)*alphaB*alphaB)*exp(-alphaB*distanceAB); } else if(atomB.GetAtomType() == H && (atomA.GetAtomType() == N || atomA.GetAtomType() == O) ){ fact1 = -alphaB*exp(-alphaB*distanceAB) +((1.0/ang2AU) - alphaA*(distanceAB/ang2AU))*exp(-alphaA*distanceAB); fact2 = alphaB*alphaB*exp(-alphaB*distanceAB) +(-2.0*alphaA/ang2AU + (distanceAB/ang2AU)*alphaA*alphaA)*exp(-alphaA*distanceAB); } else{ fact1 = -alphaA*exp(-alphaA*distanceAB) - alphaB*exp(-alphaB*distanceAB); fact2 = alphaA*alphaA*exp(-alphaA*distanceAB) + alphaB*alphaB*exp(-alphaB*distanceAB); } value = pre1*fact1 + pre2*fact2; return value; } double Mndo::GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double tmp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, atomB, this->molecule->GetDistanceAtoms(atomA, atomB)); return atomA.GetCoreCharge() *atomB.GetCoreCharge() *this->twoElecsTwoAtomCores[indexAtomA][indexAtomB][s][s][s][s] *tmp; } double Mndo::GetAtomCoreEpcCoulombEnergy(int indexAtom, int indexEpc) const{ const Atom& atom = *this->molecule->GetAtom(indexAtom); const Atom& epc = *this->molecule->GetAtom(indexEpc); double distance = this->molecule->GetDistanceAtomEpc(indexAtom, indexEpc); return atom.GetCoreCharge()*epc.GetCoreCharge()/distance; } // First derivative of diatomic core repulsion energy. // This derivative is related to the coordinate of atomA. double Mndo::GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, CartesianType axisA) const{ double value =0.0; const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distanceAB = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double twoElecInt = this->twoElecsTwoAtomCores[indexAtomA][indexAtomB][s][s][s][s]; double twoElecInt1stDeriv = this->GetNddoRepulsionIntegral1stDerivative( atomA, s, s, atomB, s, s, axisA); double tmp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, atomB, distanceAB); double tmpDeriv = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, atomB, distanceAB, axisA); value = atomA.GetCoreCharge()*atomB.GetCoreCharge() *(twoElecInt1stDeriv*tmp + twoElecInt*tmpDeriv); return value; } // Second derivative of diatomic core repulsion energy. // Both derivatives are related to the coordinate of atomA. double Mndo::GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, CartesianType axisA1, CartesianType axisA2) const{ double value =0.0; const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distanceAB = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double twoElecInt = this->twoElecsTwoAtomCores[indexAtomA][indexAtomB][s][s][s][s]; double twoElecInt1stDeriv1 = this->GetNddoRepulsionIntegral1stDerivative(atomA, s, s, atomB, s, s, axisA1); double twoElecInt1stDeriv2 = this->GetNddoRepulsionIntegral1stDerivative(atomA, s, s, atomB, s, s, axisA2); double twoElecInt2ndDeriv = this->GetNddoRepulsionIntegral2ndDerivative(atomA, s, s, atomB, s, s, axisA1, axisA2); double tmp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, atomB, distanceAB); double tmp1stDeriv1 = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, atomB, distanceAB, axisA1); double tmp1stDeriv2 = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, atomB, distanceAB, axisA2); double tmp2ndDeriv = this->GetAuxiliaryDiatomCoreRepulsionEnergy2ndDerivative(atomA, atomB, distanceAB, axisA1, axisA2); value = atomA.GetCoreCharge()*atomB.GetCoreCharge(); value *= twoElecInt*tmp2ndDeriv +twoElecInt1stDeriv1*tmp1stDeriv2 +twoElecInt1stDeriv2*tmp1stDeriv1 +twoElecInt2ndDeriv*tmp; return value; } void Mndo::CalcHeatsFormation(double* heatsFormation, const Molecule& molecule) const{ int groundState = 0; *heatsFormation = this->GetElectronicEnergy(groundState); for(int A=0; ACalcHeatsFormation(&this->heatsFormation, *this->molecule); } void Mndo::CalcNormalModes(double** normalModes, double* normalForceConstants, const Molecule& molecule) const{ bool isMassWeighted = true; this->CalcHessianSCF(normalModes, isMassWeighted); bool calcEigenVectors = true; int hessianDim = CartesianType_end*molecule.GetNumberAtoms(); MolDS_wrappers::Lapack::GetInstance()->Dsyevd(normalModes, normalForceConstants, hessianDim, calcEigenVectors); } void Mndo::OutputSCFResults() const{ MolDS_cndo::Cndo2::OutputSCFResults(); // output heats of formation this->OutputLog(this->messageHeatsFormationTitle); this->OutputLog(boost::format("%s\t%e\t%e\n\n") % this->messageHeatsFormation % this->heatsFormation % (this->heatsFormation/Parameters::GetInstance()-> GetKcalMolin2AU())); } double Mndo::GetFockDiagElement(const Atom& atomA, int indexAtomA, int mu, const Molecule& molecule, double const* const* gammaAB, double const* const* orbitalElectronPopulation, double const* atomicElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ double value=0.0; int firstAOIndexA = atomA.GetFirstAOIndex(); mu -= firstAOIndexA; value = atomA.GetCoreIntegral(atomA.GetValence(mu), isGuess, this->theory); if(!isGuess){ double temp = 0.0; OrbitalType orbitalMu = atomA.GetValence(mu); for(int nu=0; nuGetCoulombInt(orbitalMu, orbitalNu, atomA); double exchange = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); temp += orbitalElectronPopulation[nu+firstAOIndexA] [nu+firstAOIndexA] *(coulomb - 0.5*exchange); } value += temp; temp = 0.0; int totalNumberAtoms=molecule.GetNumberAtoms(); for(int B=0; BDdot(valenceSizeB, &orbitalElectronPopulation[lambda+firstAOIndexB][firstAOIndexB], &twoElecsTwoAtomCores[indexAtomA][B][mu][mu][lambda][0]); */ } temp += this->GetElectronCoreAttraction(indexAtomA, B, mu, mu, twoElecsTwoAtomCores); } } value += temp; // coulomb repulsion with point charge * int numEpcs = molecule.GetNumberEpcs(); if(0GetCoreCharge(); value += elecCharge*epcCharge*twoElecsAtomEpcCores[indexAtomA][i][mu][mu][s][s]; } } } return value; } double Mndo::GetFockOffDiagElement(const Atom& atomA, const Atom& atomB, int indexAtomA, int indexAtomB, int mu, int nu, const Molecule& molecule, double const* const* gammaAB, double const* const* overlapAOs, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* twoElecsTwoAtomCores, bool isGuess) const{ double value = 0.0; int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); mu -= firstAOIndexA; nu -= firstAOIndexB; OrbitalType orbitalMu = atomA.GetValence(mu); OrbitalType orbitalNu = atomB.GetValence(nu); double bondParameter = 0.5*(atomA.GetBondingParameter(this->theory, orbitalMu) +atomB.GetBondingParameter(this->theory, orbitalNu)); if(isGuess){ value = bondParameter*overlapAOs[mu+firstAOIndexA][nu+firstAOIndexB]; } else{ double coulomb = 0.0; double exchange = 0.0; double temp = 0.0; if(indexAtomA == indexAtomB){ coulomb = this->GetCoulombInt(orbitalMu, orbitalNu, atomA); exchange = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); temp = (1.5*exchange - 0.5*coulomb) *orbitalElectronPopulation[mu+firstAOIndexA][nu+firstAOIndexB]; int totalNumberAtoms = molecule.GetNumberAtoms(); for(int BB=0; BBDdot(valenceSizeBB, &orbitalElectronPopulation[lambda+firstAOIndexBB][firstAOIndexBB], &twoElecsTwoAtomCores[indexAtomA][BB][mu][nu][lambda][0]); */ } temp += this->GetElectronCoreAttraction(indexAtomA, BB, mu, nu, twoElecsTwoAtomCores); } } // coulomb repulsion with point charge * int numEpcs = molecule.GetNumberEpcs(); if(0GetCoreCharge(); value += elecCharge*epcCharge*twoElecsAtomEpcCores[indexAtomA][i][mu][nu][s][s]; } } } else{ temp = bondParameter*overlapAOs[mu+firstAOIndexA][nu+firstAOIndexB]; for(int sigma=0; sigmaDdot(valenceSizeB, &orbitalElectronPopulation[sigma+firstAOIndexA][firstAOIndexB], &twoElecsTwoAtomCores[indexAtomA][indexAtomB][mu][sigma][nu][0]); */ } } value += temp; } return value; } // NDDO Coulomb Interaction double Mndo::GetCoulombInt(OrbitalType orbital1, OrbitalType orbital2, const Atom& atom) const{ double value=0.0; if( orbital1 == s && orbital2 == s){ value = atom.GetNddoGss(this->theory); } else if( orbital1 == s && ( orbital2 == px || orbital2 == py || orbital2 == pz )){ value = atom.GetNddoGsp(this->theory); } else if( orbital2 == s && ( orbital1 == px || orbital1 == py || orbital1 == pz )){ value = this->GetCoulombInt(orbital2, orbital1, atom); } else if( (orbital1 == orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz )){ value = atom.GetNddoGpp(this->theory); } else if( (orbital1 != orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz ) && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetNddoGpp2(this->theory); } else{ stringstream ss; ss << this->errorMessageCoulombInt; ss << this->errorMessageAtomType << AtomTypeStr(atom.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital1) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n"; throw MolDSException(ss.str()); } return value; } // NDDO Exchange Interaction double Mndo::GetExchangeInt(OrbitalType orbital1, OrbitalType orbital2, const Atom& atom) const{ double value=0.0; if( orbital1 == orbital2){ value = this->GetCoulombInt(orbital1, orbital2, atom); } else if( orbital1 == s && (orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetNddoHsp(this->theory); } else if( orbital2 == s && (orbital1 == px || orbital1 == py || orbital1 == pz ) ){ value = this->GetExchangeInt(orbital2, orbital1, atom); } else if( (orbital1 != orbital2) && ( orbital1 == px || orbital1 == py || orbital1 == pz ) && ( orbital2 == px || orbital2 == py || orbital2 == pz ) ){ value = atom.GetNddoHpp(this->theory); } else{ stringstream ss; ss << this->errorMessageExchangeInt; ss << this->errorMessageAtomType << AtomTypeStr(atom.GetAtomType()) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital1) << "\n"; ss << this->errorMessageOrbitalType << OrbitalTypeStr(orbital2) << "\n"; throw MolDSException(ss.str()); } return value; } // electron in atom A (mu and nu) and core (atom B) attraction. // see Eq. (16) in [DT_1977-2] with f_2 = 0. double Mndo::GetElectronCoreAttraction(int indexAtomA, int indexAtomB, int mu, int nu, double const* const* const* const* const* const* twoElecsTwoAtomCores) const{ const Atom& atomB = *this->molecule->GetAtom(indexAtomB); return -1.0*atomB.GetCoreCharge()*twoElecsTwoAtomCores[indexAtomA][indexAtomB][mu][nu][s][s]; } // First derivative of electron in atom A (mu and nu) and core (atom B) attraction. // This derivative is related to the coordinate of atomA. // Note that diatomicTwoElecsTwoCores1stDerivative is dioatomic one. // see Eq. (16) in [DT_1977-2] with f_2 = 0. double Mndo::GetElectronCoreAttraction1stDerivative(int indexAtomA, int indexAtomB, int mu, int nu, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivatives, CartesianType axisA) const{ const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double value = -1.0*atomB.GetCoreCharge() *diatomicTwoElecsTwoCores1stDerivatives[mu][nu][s][s][axisA]; return value; } void Mndo::CalcDiatomicOverlapAOsInDiatomicFrame(double** diatomicOverlapAOs, const Atom& atomA, const Atom& atomB) const{ MolDS_cndo::Cndo2::CalcDiatomicOverlapAOsInDiatomicFrame(diatomicOverlapAOs, atomA, atomB); } // First derivative of (B.40) in J. A. Pople book without bond corrections. void Mndo::CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame(double** diatomicOverlapAOsDeri, const Atom& atomA, const Atom& atomB) const{ MolDS_cndo::Cndo2::CalcDiatomicOverlapAOs1stDerivativeInDiatomicFrame( diatomicOverlapAOsDeri,atomA, atomB); } // Second derivative of (B.40) in J. A. Pople book without bond corrections. void Mndo::CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame(double** diatomicOverlapAOs2ndDeri, const Atom& atomA, const Atom& atomB) const{ MolDS_cndo::Cndo2::CalcDiatomicOverlapAOs2ndDerivativeInDiatomicFrame( diatomicOverlapAOs2ndDeri,atomA, atomB); } // The order of mol, moJ, moK, moL is consistent with Eq. (9) in [RZ_1973] double Mndo::GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, const Molecule& molecule, double const* const* fockMatrix, double const* const* gammaAB) const{ double value = 0.0; for(int A=0; AtwoElecsTwoAtomCores[A] [B] [mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB]; value += gamma*fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][lambda] *fockMatrix[moL][sigma]; value += gamma*fockMatrix[moI][lambda] *fockMatrix[moJ][sigma] *fockMatrix[moK][mu] *fockMatrix[moL][nu]; if(lambda != sigma){ value += gamma*fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][sigma] *fockMatrix[moL][lambda]; value += gamma*fockMatrix[moI][sigma] *fockMatrix[moJ][lambda] *fockMatrix[moK][mu] *fockMatrix[moL][nu]; } if(mu != nu){ value += gamma*fockMatrix[moI][nu] *fockMatrix[moJ][mu] *fockMatrix[moK][lambda] *fockMatrix[moL][sigma]; value += gamma*fockMatrix[moI][lambda] *fockMatrix[moJ][sigma] *fockMatrix[moK][nu] *fockMatrix[moL][mu]; } if(mu != nu && lambda != sigma){ value += gamma*fockMatrix[moI][nu] *fockMatrix[moJ][mu] *fockMatrix[moK][sigma] *fockMatrix[moL][lambda]; value += gamma*fockMatrix[moI][sigma] *fockMatrix[moJ][lambda] *fockMatrix[moK][nu] *fockMatrix[moL][mu]; } } } } } } else{ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); gamma = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); gamma = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ gamma = 0.0; } value += gamma*fockMatrix[moI][mu] *fockMatrix[moJ][nu] *fockMatrix[moK][lambda] *fockMatrix[moL][sigma]; } } } } } } } return value; } // right-upper part is only calculated by this method. void Mndo::CalcCISMatrix(double** matrixCIS) const{ this->OutputLog(this->messageStartCalcCISMatrix); double ompStartTime = omp_get_wtime(); int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); for(int k=0; kmatrixCISdimension; k++){ if(k%mpiSize != mpiRank){continue;} // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, k); int moA = this->GetActiveVirIndex(*this->molecule, k); stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int l=k; lmatrixCISdimension; l++){ try{ // single excitation from J-th (occupied)MO to B-th (virtual)MO int moJ = this->GetActiveOccIndex(*this->molecule, l); int moB = this->GetActiveVirIndex(*this->molecule, l); double value=0.0; // Fast algorith, but this is not easy to read. // Slow algorithm is alos written below. for(int A=0; AGetNumberAtoms(); A++){ const Atom& atomA = *molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int B=A; BGetNumberAtoms(); B++){ const Atom& atomB = *molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); double gamma = 0.0; if(A!=B){ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=mu; nu<=lastAOIndexA; nu++){ double tmpMuNu01 = 2.0*fockMatrix[moA][mu] *fockMatrix[moI][nu]; double tmpMuNu02 = 2.0*fockMatrix[moJ][mu] *fockMatrix[moB][nu]; double tmpMuNu03 = fockMatrix[moA][mu] *fockMatrix[moB][nu]; double tmpMuNu04 = fockMatrix[moI][mu] *fockMatrix[moJ][nu]; double tmpMuNu09 = 2.0*fockMatrix[moI][mu] *fockMatrix[moA][nu]; double tmpMuNu10 = 2.0*fockMatrix[moB][mu] *fockMatrix[moJ][nu]; double tmpMuNu11 = fockMatrix[moB][mu] *fockMatrix[moA][nu]; double tmpMuNu12 = fockMatrix[moJ][mu] *fockMatrix[moI][nu]; for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ double tmpMuNuLamda01 = tmpMuNu01*fockMatrix[moJ][lambda]; double tmpMuNuLamda02 = tmpMuNu02*fockMatrix[moA][lambda]; double tmpMuNuLamda03 = tmpMuNu03*fockMatrix[moI][lambda]; double tmpMuNuLamda04 = tmpMuNu04*fockMatrix[moA][lambda]; double tmpMuNuLamda05 = tmpMuNu01*fockMatrix[moB][lambda]; double tmpMuNuLamda06 = tmpMuNu02*fockMatrix[moI][lambda]; double tmpMuNuLamda07 = tmpMuNu03*fockMatrix[moJ][lambda]; double tmpMuNuLamda08 = tmpMuNu04*fockMatrix[moB][lambda]; double tmpMuNuLamda09 = tmpMuNu09*fockMatrix[moJ][lambda]; double tmpMuNuLamda10 = tmpMuNu10*fockMatrix[moA][lambda]; double tmpMuNuLamda11 = tmpMuNu11*fockMatrix[moI][lambda]; double tmpMuNuLamda12 = tmpMuNu12*fockMatrix[moA][lambda]; double tmpMuNuLamda13 = tmpMuNu09*fockMatrix[moB][lambda]; double tmpMuNuLamda14 = tmpMuNu10*fockMatrix[moI][lambda]; double tmpMuNuLamda15 = tmpMuNu11*fockMatrix[moJ][lambda]; double tmpMuNuLamda16 = tmpMuNu12*fockMatrix[moB][lambda]; for(int sigma=lambda; sigma<=lastAOIndexB; sigma++){ OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); gamma = this->twoElecsTwoAtomCores[A] [B] [mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB]; value += gamma*tmpMuNuLamda01*fockMatrix[moB][sigma]; value += gamma*tmpMuNuLamda02*fockMatrix[moI][sigma]; value -= gamma*tmpMuNuLamda03*fockMatrix[moJ][sigma]; value -= gamma*tmpMuNuLamda04*fockMatrix[moB][sigma]; if(lambda != sigma){ value += gamma*tmpMuNuLamda05*fockMatrix[moJ][sigma]; value += gamma*tmpMuNuLamda06*fockMatrix[moA][sigma]; value -= gamma*tmpMuNuLamda07*fockMatrix[moI][sigma]; value -= gamma*tmpMuNuLamda08*fockMatrix[moA][sigma]; } if(mu != nu){ value += gamma*tmpMuNuLamda09*fockMatrix[moB][sigma]; value += gamma*tmpMuNuLamda10*fockMatrix[moI][sigma]; value -= gamma*tmpMuNuLamda11*fockMatrix[moJ][sigma]; value -= gamma*tmpMuNuLamda12*fockMatrix[moB][sigma]; } if(mu != nu && lambda != sigma){ value += gamma*tmpMuNuLamda13*fockMatrix[moJ][sigma]; value += gamma*tmpMuNuLamda14*fockMatrix[moA][sigma]; value -= gamma*tmpMuNuLamda15*fockMatrix[moI][sigma]; value -= gamma*tmpMuNuLamda16*fockMatrix[moA][sigma]; } } } } } } else{ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ double tmpMuNu01 = 2.0*fockMatrix[moA][mu] *fockMatrix[moI][nu]; double tmpMuNu02 = fockMatrix[moA][mu] *fockMatrix[moB][nu]; for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ double tmpMuNuLamda01 = tmpMuNu01*fockMatrix[moJ][lambda]; double tmpMuNuLamda02 = tmpMuNu02*fockMatrix[moI][lambda]; for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); gamma = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); gamma = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ gamma = 0.0; } value += gamma*tmpMuNuLamda01*fockMatrix[moB][sigma]; value -= gamma*tmpMuNuLamda02*fockMatrix[moJ][sigma]; } } } } } } } // End of the fast algorith. /* // Slow algorith, but this is easy to read. Fast altorithm is also written above. value = 2.0*this->GetMolecularIntegralElement(moA, moI, moJ, moB, *this->molecule, this->fockMatrix, NULL) -this->GetMolecularIntegralElement(moA, moB, moI, moJ, *this->molecule, this->fockMatrix, NULL); // End of the slow algorith. */ // Diagonal term if(k==l){ value += this->energiesMO[moA] - this->energiesMO[moI]; } matrixCIS[k][l] = value; } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } }// end of l-loop // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // end of k-loop // communication to collect all matrix data on head-rank int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); if(mpiRank == mpiHeadRank){ // receive the matrix data from other ranks for(int k=0; kmatrixCISdimension; k++){ if(k%mpiSize == mpiHeadRank){continue;} int source = k%mpiSize; int tag = k; MolDS_mpi::MpiProcess::GetInstance()->Recv(source, tag, matrixCIS[k], this->matrixCISdimension); } } else{ // send the matrix data to head-rank for(int k=0; kmatrixCISdimension; k++){ if(k%mpiSize != mpiRank){continue;} int dest = mpiHeadRank; int tag = k; MolDS_mpi::MpiProcess::GetInstance()->Send(dest, tag, matrixCIS[k], this->matrixCISdimension); } } // broadcast all matrix data to all rank int root=mpiHeadRank; MolDS_mpi::MpiProcess::GetInstance()->Broadcast(&matrixCIS[0][0], this->matrixCISdimension*this->matrixCISdimension, root); double ompEndTime = omp_get_wtime(); this->OutputLog(boost::format("%s%lf%s\n%s") % this->messageOmpElapsedTimeCalcCISMarix.c_str() % (ompEndTime - ompStartTime) % this->messageUnitSec.c_str() % this->messageDoneCalcCISMatrix.c_str()); } // \epsilon_{r}^{kl} in (1) in [PT_1997]. // k and l are index of CIS matrix. double Mndo::GetCISCoefficientMOEnergy(int k, int l, int r, int numberActiveVir) const{ double value=0.0; if(k==l){ int moI = this->GetActiveOccIndex(*this->molecule, k); int moA = this->GetActiveVirIndex(*this->molecule, k); if(r==moI){ // r is index of occupied MO. value = -1.0; } else if(r==moA){ // r is index of virtual MO. value = 1.0; } } return value; } // \f_{pqrs}^{lm} in (1) in [PT_1997]. // k and l are index of CIS matrix. double Mndo::GetCISCoefficientTwoElecIntegral(int k, int l, int p, int q, int r, int s, int numberActiveVir) const{ double value=0.0; // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, k); int moA = this->GetActiveVirIndex(*this->molecule, k); // single excitation from J-th (occupied)MO to B-th (virtual)MO int moJ = this->GetActiveOccIndex(*this->molecule, l); int moB = this->GetActiveVirIndex(*this->molecule, l); if(p==moI && q==moA && r==moJ && s==moB ){ value = 2.0; } else if(p==moI && q==moJ && r==moA && s==moB ){ value = -1.0; } return value; } void Mndo::MallocTempMatricesEachThreadCalcHessianSCF(double***** diatomicOverlapAOs1stDerivs, double****** diatomicOverlapAOs2ndDerivs, double******* diatomicTwoElecsTwoCores1stDerivs, double******** diatomicTwoElecsTwoCores2ndDerivs, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double***** tmpRotMat2ndDerivs, double***** tmpDiatomicTwoElecsTwoCores, double****** tmpDiatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpDiaOverlapAOs2ndDerivInDiaFrame, double**** tmpDiaOverlapAOs1stDerivs, double***** tmpDiaOverlapAOs2ndDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const{ MallocerFreer::GetInstance()->Malloc(diatomicOverlapAOs1stDerivs, this->molecule->GetNumberAtoms(), OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(diatomicOverlapAOs2ndDerivs, this->molecule->GetNumberAtoms(), OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(diatomicTwoElecsTwoCores1stDerivs, this->molecule->GetNumberAtoms(), dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Malloc(diatomicTwoElecsTwoCores2ndDerivs, this->molecule->GetNumberAtoms(), dxy, dxy, dxy, dxy, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat2ndDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpDiatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); MallocerFreer::GetInstance()->Malloc(tmpDiatomicTwoElecsTwoCores1stDerivs, dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOs2ndDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOs1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOs2ndDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpVectorBC, OrbitalType_end*OrbitalType_end); } void Mndo::FreeTempMatricesEachThreadCalcHessianSCF(double***** diatomicOverlapAOs1stDerivs, double****** diatomicOverlapAOs2ndDerivs, double******* diatomicTwoElecsTwoCores1stDerivs, double******** diatomicTwoElecsTwoCores2ndDerivs, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double***** tmpRotMat2ndDerivs, double***** tmpDiatomicTwoElecsTwoCores, double****** tmpDiatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpDiaOverlapAOs2ndDerivInDiaFrame, double**** tmpDiaOverlapAOs1stDerivs, double***** tmpDiaOverlapAOs2ndDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC) const{ MallocerFreer::GetInstance()->Free(diatomicOverlapAOs1stDerivs, this->molecule->GetNumberAtoms(), OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(diatomicOverlapAOs2ndDerivs, this->molecule->GetNumberAtoms(), OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(diatomicTwoElecsTwoCores1stDerivs, this->molecule->GetNumberAtoms(), dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Free(diatomicTwoElecsTwoCores2ndDerivs, this->molecule->GetNumberAtoms(), dxy, dxy, dxy, dxy, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpRotMat2ndDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpDiatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); MallocerFreer::GetInstance()->Free(tmpDiatomicTwoElecsTwoCores1stDerivs, dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOs2ndDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOs1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOs2ndDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpVectorBC, OrbitalType_end*OrbitalType_end); } // mu and nu is included in atomA' AO. // s is included in atomC's AO. // Both derivatives are related to the Cartesian coordinates (axisA1 and axisA2) of atomA. double Mndo::GetAuxiliaryHessianElement1(int mu, int nu, int indexAtomA, int indexAtomC, CartesianType axisA1, CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomC = *this->molecule->GetAtom(indexAtomC); int firstAOIndexA = atomA.GetFirstAOIndex(); double value = orbitalElectronPopulation[mu] [nu] *diatomicTwoElecsTwoCores2ndDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [s] [s] [axisA1] [axisA2]; return value*atomC.GetCoreCharge(); } // mu and nu is included in atomA' AO. // s is included in atomC's AO. // Derivtive of orbitalElectronPopulation is reralted to the Cartesian coordinate (axisB) of atomB. double Mndo::GetAuxiliaryHessianElement2(int mu, int nu, int indexAtomA, int indexAtomB, int indexAtomC, CartesianType axisA, CartesianType axisB, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomC = *this->molecule->GetAtom(indexAtomC); int firstAOIndexA = atomA.GetFirstAOIndex(); double value = orbitalElectronPopulation1stDerivs[mu] [nu] [indexAtomB] [axisB] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [s] [s] [axisA]; return value*atomC.GetCoreCharge(); } // lambda and sigma is included in atomC' AO. // s is included in atomA's AO. // Both derivatives are related to the Cartesian coordinates (axisA1 and axisA2) of atomA. double Mndo::GetAuxiliaryHessianElement3(int lambda, int sigma, int indexAtomA, int indexAtomC, CartesianType axisA1, CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomC = *this->molecule->GetAtom(indexAtomC); int firstAOIndexC = atomC.GetFirstAOIndex(); double value = orbitalElectronPopulation[lambda] [sigma] *diatomicTwoElecsTwoCores2ndDerivs[s] [s] [lambda-firstAOIndexC] [sigma-firstAOIndexC] [axisA1] [axisA2]; return value*atomA.GetCoreCharge(); } // lambda and sigma is included in atomC' AO. // s is included in atomA's AO. // Derivtive of orbitalElectronPopulation is reralted to the Cartesian coordinate (axisB) of atomB. double Mndo::GetAuxiliaryHessianElement4(int lambda, int sigma, int indexAtomA, int indexAtomB, int indexAtomC, CartesianType axisA, CartesianType axisB, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomC = *this->molecule->GetAtom(indexAtomC); int firstAOIndexC = atomC.GetFirstAOIndex(); double value = orbitalElectronPopulation1stDerivs[lambda] [sigma] [indexAtomB] [axisB] *diatomicTwoElecsTwoCores1stDerivs[s] [s] [lambda-firstAOIndexC] [sigma-firstAOIndexC] [axisA]; return value*atomA.GetCoreCharge(); } // mu is included in atomA's AO. // lambda is included in atomC's AO. // Both derivatives are related to the Cartesian coordinates (axisA1 and axisA2) of atomA. double Mndo::GetAuxiliaryHessianElement5(int mu, int lambda, int indexAtomA, int indexAtomC, CartesianType axisA1, CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* diatomicOverlapAOs2ndDerivs) const{ const Atom& atomA = *molecule->GetAtom(indexAtomA); const Atom& atomC = *molecule->GetAtom(indexAtomC); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexC = atomC.GetFirstAOIndex(); double bondParameterA = atomA.GetBondingParameter(this->theory, atomA.GetValence(mu-firstAOIndexA)); double bondParameterC = atomC.GetBondingParameter(this->theory, atomC.GetValence(lambda-firstAOIndexC)); double sumBondParameters = bondParameterA+bondParameterC; double value = orbitalElectronPopulation[mu][lambda] *sumBondParameters *diatomicOverlapAOs2ndDerivs[mu-firstAOIndexA] [lambda-firstAOIndexC] [axisA1] [axisA2]; return value; } // mu is included in atomA's AO. // lambda is included in atomC's AO. // Derivtive of orbitalElectronPopulation is reralted to the Cartesian coordinate (axisB) of atomB. double Mndo::GetAuxiliaryHessianElement6(int mu, int lambda, int indexAtomA, int indexAtomB, int indexAtomC, CartesianType axisA, CartesianType axisB, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* diatomicOverlapAOs1stDerivs) const{ const Atom& atomA = *molecule->GetAtom(indexAtomA); const Atom& atomC = *molecule->GetAtom(indexAtomC); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexC = atomC.GetFirstAOIndex(); double bondParameterA = atomA.GetBondingParameter(this->theory, atomA.GetValence(mu-firstAOIndexA)); double bondParameterC = atomC.GetBondingParameter(this->theory, atomC.GetValence(lambda-firstAOIndexC)); double sumBondParameters = bondParameterA+bondParameterC; double value = orbitalElectronPopulation1stDerivs[mu] [lambda] [indexAtomB] [axisB] *sumBondParameters *diatomicOverlapAOs1stDerivs[mu-firstAOIndexA] [lambda-firstAOIndexC] [axisA]; return value; } // mu and nu are included in atomA's AO. // lambda and sigma are included in atomC's AO. // Both derivatives are related to the Cartesian coordinates (axisA1 and axisA2) of atomA. double Mndo::GetAuxiliaryHessianElement7(int mu, int nu, int lambda, int sigma, int indexAtomA, int indexAtomC, CartesianType axisA1, CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const{ const Atom& atomA = *molecule->GetAtom(indexAtomA); const Atom& atomC = *molecule->GetAtom(indexAtomC); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexC = atomC.GetFirstAOIndex(); double temp1 = orbitalElectronPopulation[mu][nu]*orbitalElectronPopulation[lambda][sigma]; double temp2 = orbitalElectronPopulation[mu][lambda]*orbitalElectronPopulation[nu][sigma]; double value = (temp1 - 0.5*temp2) *diatomicTwoElecsTwoCores2ndDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexC] [sigma-firstAOIndexC] [axisA1] [axisA2]; return value; } // mu and nu are included in atomA's AO. // lambda and sigma are included in atomC's AO. // Derivtive of orbitalElectronPopulation is reralted to the Cartesian coordinate (axisB) of atomB. double Mndo::GetAuxiliaryHessianElement8(int mu, int nu, int lambda, int sigma, int indexAtomA, int indexAtomB, int indexAtomC, CartesianType axisA, CartesianType axisB, double const* const* orbitalElectronPopulation, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *molecule->GetAtom(indexAtomA); const Atom& atomC = *molecule->GetAtom(indexAtomC); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexC = atomC.GetFirstAOIndex(); double temp1 = orbitalElectronPopulation1stDerivs[mu][nu] [indexAtomB][axisB] *orbitalElectronPopulation [lambda][sigma]; double temp2 = orbitalElectronPopulation [mu][nu] *orbitalElectronPopulation1stDerivs[lambda][sigma][indexAtomB][axisB]; double temp3 = orbitalElectronPopulation1stDerivs[mu][lambda] [indexAtomB][axisB] *orbitalElectronPopulation [nu][sigma]; double temp4 = orbitalElectronPopulation [mu][lambda] *orbitalElectronPopulation1stDerivs[nu][sigma] [indexAtomB][axisB]; double value = ((temp1 + temp2) - 0.5*(temp3 + temp4)) *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexC] [sigma-firstAOIndexC] [axisA]; return value; } // Return hessian element. // The Second derivative are related to axisA1 and axisA2. // These axisA1 and axisA2 are the Cartesian coordinates of atomA labeled with indexAtomA. double Mndo::GetHessianElementSameAtomsSCF(int indexAtomA, CartesianType axisA1, CartesianType axisA2, double const* const* orbitalElectronPopulation, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* diatomicOverlapAOs1stDerivs, double const* const* const* const* const* diatomicOverlapAOs2ndDerivs, double const* const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs, double const* const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const{ double value=0.0; int indexAtomB = indexAtomA; const Atom& atomA = *this->molecule->GetAtom(indexAtomA); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int indexAtomC=0; indexAtomCmolecule->GetNumberAtoms(); indexAtomC++){ if(indexAtomA != indexAtomC){ const Atom& atomC = *this->molecule->GetAtom(indexAtomC); int firstAOIndexC = atomC.GetFirstAOIndex(); int numberAOsC = atomC.GetValenceSize(); // second derivative of electronic part for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ value -= this->GetAuxiliaryHessianElement1(mu, nu, indexAtomA, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation, diatomicTwoElecsTwoCores2ndDerivs[indexAtomC]); value -= this->GetAuxiliaryHessianElement2(mu, nu, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation1stDerivs, diatomicTwoElecsTwoCores1stDerivs[indexAtomC]); } } for(int lambda=firstAOIndexC; lambdaGetAuxiliaryHessianElement3(lambda, sigma, indexAtomA, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation, diatomicTwoElecsTwoCores2ndDerivs[indexAtomC]); value -= this->GetAuxiliaryHessianElement4(lambda, sigma, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation1stDerivs, diatomicTwoElecsTwoCores1stDerivs[indexAtomC]); } } for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int lambda=firstAOIndexC; lambdaGetAuxiliaryHessianElement5(mu, lambda, indexAtomA, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation, diatomicOverlapAOs2ndDerivs[indexAtomC]); value += this->GetAuxiliaryHessianElement6(mu, lambda, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation1stDerivs, diatomicOverlapAOs1stDerivs[indexAtomC]); } } for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexC; lambdaGetAuxiliaryHessianElement7(mu, nu, lambda, sigma, indexAtomA, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation, diatomicTwoElecsTwoCores2ndDerivs[indexAtomC]); value += this->GetAuxiliaryHessianElement8(mu, nu, lambda, sigma, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA1), static_cast(axisA2), orbitalElectronPopulation, orbitalElectronPopulation1stDerivs, diatomicTwoElecsTwoCores1stDerivs[indexAtomC]); } } } } // second derivatives of the nuclear repulsions value += this->GetDiatomCoreRepulsion2ndDerivative(indexAtomA, indexAtomC, static_cast(axisA1), static_cast(axisA2)); // second derivatives of the van der waals corrections if(Parameters::GetInstance()->RequiresVdWSCF()){ value += this->GetDiatomVdWCorrection2ndDerivative(indexAtomA, indexAtomC, static_cast(axisA1), static_cast(axisA2)); } } } return value; } // Return hessian element. // The Second derivative are related to axisA and axisB. // These axisA and axisB are the Cartesian coordinates of atomA and atomB, respectively. double Mndo::GetHessianElementDifferentAtomsSCF(int indexAtomA, int indexAtomB, CartesianType axisA, CartesianType axisB, double const* const* orbitalElectronPopulation, double const* const* const* const* orbitalElectronPopulation1stDerivs, double const* const* const* const* diatomicOverlapAOs1stDerivs, double const* const* const* const* const* diatomicOverlapAOs2ndDerivs, double const* const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs, double const* const* const* const* const* const* const* diatomicTwoElecsTwoCores2ndDerivs) const{ double value=0.0; const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); // second derivative of electronic part for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ value += this->GetAuxiliaryHessianElement1(mu, nu, indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation, diatomicTwoElecsTwoCores2ndDerivs[indexAtomB]); } } for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ value += this->GetAuxiliaryHessianElement3(lambda, sigma, indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation, diatomicTwoElecsTwoCores2ndDerivs[indexAtomB]); } } for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ value -= this->GetAuxiliaryHessianElement5(mu, lambda, indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation, diatomicOverlapAOs2ndDerivs[indexAtomB]); } } for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ value -= this->GetAuxiliaryHessianElement7(mu, nu, lambda, sigma, indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation, diatomicTwoElecsTwoCores2ndDerivs[indexAtomB]); } } } } for(int indexAtomC=0; indexAtomCmolecule->GetNumberAtoms(); indexAtomC++){ if(indexAtomA != indexAtomC){ const Atom& atomC = *this->molecule->GetAtom(indexAtomC); int firstAOIndexC = atomC.GetFirstAOIndex(); int numberAOsC = atomC.GetValenceSize(); // second derivative of electronic part for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ value -= this->GetAuxiliaryHessianElement2(mu, nu, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation1stDerivs, diatomicTwoElecsTwoCores1stDerivs[indexAtomC]); } } for(int lambda=firstAOIndexC; lambdaGetAuxiliaryHessianElement4(lambda, sigma, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation1stDerivs, diatomicTwoElecsTwoCores1stDerivs[indexAtomC]); } } for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int lambda=firstAOIndexC; lambdaGetAuxiliaryHessianElement6(mu, lambda, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation1stDerivs, diatomicOverlapAOs1stDerivs[indexAtomC]); } } for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexC; lambdaGetAuxiliaryHessianElement8(mu, nu, lambda, sigma, indexAtomA, indexAtomB, indexAtomC, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation, orbitalElectronPopulation1stDerivs, diatomicTwoElecsTwoCores1stDerivs[indexAtomC]); } } } } } } // second derivatives of the nuclear repulsions value -= this->GetDiatomCoreRepulsion2ndDerivative(indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB)); // second derivatives of the van der waals corrections if(Parameters::GetInstance()->RequiresVdWSCF()){ value -= this->GetDiatomVdWCorrection2ndDerivative(indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB)); } return value; } void Mndo::CalcHessianSCF(double** hessianSCF, bool isMassWeighted) const{ int totalNumberAOs = this->molecule->GetTotalNumberAOs(); double**** orbitalElectronPopulation1stDerivs = NULL; try{ MallocerFreer::GetInstance()->Malloc(&orbitalElectronPopulation1stDerivs, totalNumberAOs, totalNumberAOs, this->molecule->GetNumberAtoms(), CartesianType_end); this->CalcOrbitalElectronPopulation1stDerivatives(orbitalElectronPopulation1stDerivs); stringstream ompErrors; #pragma omp parallel { double**** diatomicOverlapAOs1stDerivs = NULL; double***** diatomicOverlapAOs2ndDerivs = NULL; double****** diatomicTwoElecsTwoCores1stDerivs = NULL; double******* diatomicTwoElecsTwoCores2ndDerivs = NULL; double** tmpRotMat = NULL; double*** tmpRotMat1stDerivs = NULL; double**** tmpRotMat2ndDerivs = NULL; double**** tmpDiatomicTwoElecsTwoCores = NULL; double***** tmpDiatomicTwoElecsTwoCores1stDerivs = NULL; double** tmpDiaOverlapAOsInDiaFrame = NULL; // diatomic overlapAOs in diatomic frame double** tmpDiaOverlapAOs1stDerivInDiaFrame = NULL; // first derivative of the diaOverlapAOs. This derivative is related to the distance between two atoms. double** tmpDiaOverlapAOs2ndDerivInDiaFrame = NULL; // second derivative of the diaOverlapAOs. This derivative is related to the distance between two atoms. double*** tmpDiaOverlapAOs1stDerivs = NULL; // first derivatives of the diaOverlapAOs. This derivatives are related to the all Cartesian coordinates. double**** tmpDiaOverlapAOs2ndDerivs = NULL; //sedond derivatives of the diaOverlapAOs. This derivatives are related to the all Cartesian coordinates. double** tmpRotMat1stDeriv = NULL; double** tmpRotatedDiatomicOverlap = NULL; double* tmpRotatedDiatomicOverlapVec = NULL; // used in dgemmm double** tmpMatrixBC = NULL; // used in dgemmm double* tmpVectorBC = NULL; // used in dgemmm try{ this->MallocTempMatricesEachThreadCalcHessianSCF(&diatomicOverlapAOs1stDerivs, &diatomicOverlapAOs2ndDerivs, &diatomicTwoElecsTwoCores1stDerivs, &diatomicTwoElecsTwoCores2ndDerivs, &tmpRotMat, &tmpRotMat1stDeriv, &tmpRotMat1stDerivs, &tmpRotMat2ndDerivs, &tmpDiatomicTwoElecsTwoCores, &tmpDiatomicTwoElecsTwoCores1stDerivs, &tmpDiaOverlapAOsInDiaFrame, &tmpDiaOverlapAOs1stDerivInDiaFrame, &tmpDiaOverlapAOs2ndDerivInDiaFrame, &tmpDiaOverlapAOs1stDerivs, &tmpDiaOverlapAOs2ndDerivs, &tmpRotatedDiatomicOverlap, &tmpRotatedDiatomicOverlapVec, &tmpMatrixBC, &tmpVectorBC); #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int indexAtomA=0; indexAtomAmolecule->GetNumberAtoms(); indexAtomA++){ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int axisA = XAxis; axisAmolecule->GetNumberAtoms(); indexAtomB++){ if(indexAtomA != indexAtomB){ this->CalcDiatomicOverlapAOs1stDerivatives(diatomicOverlapAOs1stDerivs[indexAtomB], tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpRotMat, tmpRotMat1stDeriv, tmpRotMat1stDerivs, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC, indexAtomA, indexAtomB); this->CalcDiatomicOverlapAOs2ndDerivatives(diatomicOverlapAOs2ndDerivs[indexAtomB], tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpDiaOverlapAOs2ndDerivInDiaFrame, tmpDiaOverlapAOs1stDerivs, tmpDiaOverlapAOs2ndDerivs, tmpRotMat, tmpRotMat1stDerivs, tmpRotMat2ndDerivs, indexAtomA, indexAtomB); this->CalcDiatomicTwoElecsTwoCores1stDerivatives(diatomicTwoElecsTwoCores1stDerivs[indexAtomB], tmpRotMat, tmpRotMat1stDerivs, tmpDiatomicTwoElecsTwoCores, indexAtomA, indexAtomB); this->CalcDiatomicTwoElecsTwoCores2ndDerivatives(diatomicTwoElecsTwoCores2ndDerivs[indexAtomB], tmpRotMat, tmpRotMat1stDerivs, tmpRotMat2ndDerivs, tmpDiatomicTwoElecsTwoCores, tmpDiatomicTwoElecsTwoCores1stDerivs, indexAtomA, indexAtomB); } } // calculation of each hessian element int k = indexAtomA*CartesianType_end + axisA; // hessian index, i.e. hessian[k][l] for(int indexAtomB=indexAtomA; indexAtomBmolecule->GetNumberAtoms(); indexAtomB++){ // hessian element (atomA != atomB) if(indexAtomA!=indexAtomB){ const Atom& atomB = *this->molecule->GetAtom(indexAtomB); for(int axisB = XAxis; axisBGetHessianElementDifferentAtomsSCF(indexAtomA, indexAtomB, static_cast(axisA), static_cast(axisB), orbitalElectronPopulation, orbitalElectronPopulation1stDerivs, diatomicOverlapAOs1stDerivs, diatomicOverlapAOs2ndDerivs, diatomicTwoElecsTwoCores1stDerivs, diatomicTwoElecsTwoCores2ndDerivs); if(isMassWeighted){ hessianSCF[k][l] /= sqrt(atomA.GetCoreMass()*atomB.GetCoreMass()); } } } // hessian element (atomA == atomB) else{ for(int axisA2 = axisA; axisA2GetHessianElementSameAtomsSCF(indexAtomA, static_cast(axisA), static_cast(axisA2), orbitalElectronPopulation, orbitalElectronPopulation1stDerivs, diatomicOverlapAOs1stDerivs, diatomicOverlapAOs2ndDerivs, diatomicTwoElecsTwoCores1stDerivs, diatomicTwoElecsTwoCores2ndDerivs); if(isMassWeighted){ hessianSCF[k][l] /= atomA.GetCoreMass(); } } } } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } this->FreeTempMatricesEachThreadCalcHessianSCF(&diatomicOverlapAOs1stDerivs, &diatomicOverlapAOs2ndDerivs, &diatomicTwoElecsTwoCores1stDerivs, &diatomicTwoElecsTwoCores2ndDerivs, &tmpRotMat, &tmpRotMat1stDeriv, &tmpRotMat1stDerivs, &tmpRotMat2ndDerivs, &tmpDiatomicTwoElecsTwoCores, &tmpDiatomicTwoElecsTwoCores1stDerivs, &tmpDiaOverlapAOsInDiaFrame, &tmpDiaOverlapAOs1stDerivInDiaFrame, &tmpDiaOverlapAOs2ndDerivInDiaFrame, &tmpDiaOverlapAOs1stDerivs, &tmpDiaOverlapAOs2ndDerivs, &tmpRotatedDiatomicOverlap, &tmpRotatedDiatomicOverlapVec, &tmpMatrixBC, &tmpVectorBC); }// end of omp-region // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } catch(MolDSException ex){ MallocerFreer::GetInstance()->Free(&orbitalElectronPopulation1stDerivs, totalNumberAOs, totalNumberAOs, this->molecule->GetNumberAtoms(), CartesianType_end); throw ex; } MallocerFreer::GetInstance()->Free(&orbitalElectronPopulation1stDerivs, totalNumberAOs, totalNumberAOs, this->molecule->GetNumberAtoms(), CartesianType_end); int hessianDim = this->molecule->GetNumberAtoms()*CartesianType_end; for(int k=0; kmolecule->GetNumberAtoms()*CartesianType_end; for(int i=0; imolecule->GetTotalNumberAOs(); int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; int numberVir = this->molecule->GetTotalNumberAOs() - numberOcc; vector nonRedundantQIndeces; vector redundantQIndeces; this->CalcActiveSetVariablesQ(&nonRedundantQIndeces, &redundantQIndeces, numberOcc, numberVir); int dimensionCPHF = nonRedundantQIndeces.size() + redundantQIndeces.size(); int numberCPHFs = this->molecule->GetNumberAtoms()*CartesianType_end; double** solutionsCPHF = NULL; // solutions of CPHF double** transposedFockMatrix = NULL; // transposed Fock matrix try{ MallocerFreer::GetInstance()->Malloc(&solutionsCPHF, numberCPHFs, dimensionCPHF); MallocerFreer::GetInstance()->Malloc(&transposedFockMatrix, totalNumberAOs, totalNumberAOs); this->SolveCPHF(solutionsCPHF, nonRedundantQIndeces, redundantQIndeces); this->TransposeFockMatrixMatrix(transposedFockMatrix); stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int mu=0; mumolecule->GetNumberAtoms(); indexAtomA++){ for(int axis=XAxis; axismolecule->GetNumberAtoms(); indexAtomA++){ for(int axis=XAxis; axisFree(&solutionsCPHF, numberCPHFs, dimensionCPHF); MallocerFreer::GetInstance()->Free(&transposedFockMatrix, totalNumberAOs, totalNumberAOs); throw ex; } MallocerFreer::GetInstance()->Free(&solutionsCPHF, numberCPHFs, dimensionCPHF); MallocerFreer::GetInstance()->Free(&transposedFockMatrix, totalNumberAOs, totalNumberAOs); } // Solve CPHF (34) in [PT_1996]. // Derivative coordinates is "axis" of atomA. // The solution of the CPHF is set to solution. // solutionsCPHF[i][j] is the j-th element of i-th CPHF solution. void Mndo::SolveCPHF(double** solutionsCPHF, const vector& nonRedundantQIndeces, const vector& redundantQIndeces) const{ int dimensionCPHF = nonRedundantQIndeces.size() + redundantQIndeces.size(); int numberCPHFs = this->molecule->GetNumberAtoms()*CartesianType_end; double** matrixCPHF = NULL; // (Gmamma - K matrix)N, see (40) - (46) to slove (34) in [PT_1996]. try{ this->MallocTempMatricesSolveCPHF(&matrixCPHF, dimensionCPHF); this->CalcMatrixCPHF(matrixCPHF, nonRedundantQIndeces, redundantQIndeces); // Static first order focks are temporary stored in solutionsCPHF. // This focks in solutionsCPHF are overwritten with solutions of the CPHF by Lapack. this->CalcStaticFirstOrderFocks(solutionsCPHF, nonRedundantQIndeces,redundantQIndeces); MolDS_wrappers::Lapack::GetInstance()->Dgetrs(matrixCPHF, solutionsCPHF, dimensionCPHF,numberCPHFs); } catch(MolDSException ex){ this->FreeTempMatricesSolveCPHF(&matrixCPHF, dimensionCPHF); throw ex; } this->FreeTempMatricesSolveCPHF(&matrixCPHF, dimensionCPHF); } // clac right side hands of CPHF, (34) in [PT_1996] void Mndo::CalcStaticFirstOrderFocks(double** staticFirstOrderFocks, const vector& nonRedundantQIndeces, const vector& redundantQIndeces) const{ stringstream ompErrors; #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int indexAtomA=0; indexAtomAmolecule->GetNumberAtoms(); indexAtomA++){ try{ for(int axisA=XAxis; axisACalcStaticFirstOrderFock(staticFirstOrderFocks[k], nonRedundantQIndeces, redundantQIndeces, indexAtomA, static_cast(axisA)); } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } } // clac right side hand of CPHF, (34) in [PT_1996] // Derivative coordinates is "axisA" of atomA. void Mndo::CalcStaticFirstOrderFock(double* staticFirstOrderFock, const vector& nonRedundantQIndeces, const vector& redundantQIndeces, int indexAtomA, CartesianType axisA) const{ MallocerFreer::GetInstance()->Initialize(staticFirstOrderFock, nonRedundantQIndeces.size()+redundantQIndeces.size()); double***** diatomicTwoElecsTwoCores1stDerivs = NULL; double*** diatomicOverlapAOs1stDerivs = NULL; double** tmpRotMat = NULL; double*** tmpRotMat1stDerivs = NULL; double**** tmpDiatomicTwoElecsTwoCores = NULL; double** tmpDiaOverlapAOsInDiaFrame = NULL; // diatomic overlapAOs in diatomic frame double** tmpDiaOverlapAOs1stDerivInDiaFrame = NULL; // first derivative of the diaOverlapAOs. This derivative is related to the distance between two atoms. double** tmpRotMat1stDeriv = NULL; double** tmpRotatedDiatomicOverlap = NULL; double* tmpRotatedDiatomicOverlapVec = NULL; double** tmpMatrixBC = NULL; double* tmpVectorBC = NULL; try{ this->MallocTempMatricesStaticFirstOrderFock(&diatomicTwoElecsTwoCores1stDerivs, &diatomicOverlapAOs1stDerivs, &tmpRotMat, &tmpRotMat1stDerivs, &tmpDiatomicTwoElecsTwoCores); MallocerFreer::GetInstance()->Malloc(&tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpVectorBC, OrbitalType_end*OrbitalType_end); const Atom& atomA = *molecule->GetAtom(indexAtomA); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int coreChargeA = atomA.GetCoreCharge(); for(int indexAtomB=0; indexAtomBmolecule->GetNumberAtoms(); indexAtomB++){ if(indexAtomA != indexAtomB){ const Atom& atomB = *molecule->GetAtom(indexAtomB); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); int coreChargeB = atomB.GetCoreCharge(); // calc. first derivative of two elec two core interaction this->CalcDiatomicTwoElecsTwoCores1stDerivatives(diatomicTwoElecsTwoCores1stDerivs, tmpRotMat, tmpRotMat1stDerivs, tmpDiatomicTwoElecsTwoCores, indexAtomA, indexAtomB); // calc. first derivative of overlapAOs. this->CalcDiatomicOverlapAOs1stDerivatives(diatomicOverlapAOs1stDerivs, tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpRotMat, tmpRotMat1stDeriv, tmpRotMat1stDerivs, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC, atomA, atomB); for(int i=0; ifockMatrix[moI][mu] *this->fockMatrix[moJ][nu] *this->orbitalElectronPopulation[lambda][sigma] +this->fockMatrix[moI][lambda] *this->fockMatrix[moJ][sigma] *this->orbitalElectronPopulation[mu][nu] -0.5 *this->fockMatrix[moI][mu] *this->fockMatrix[moJ][lambda] *this->orbitalElectronPopulation[nu][sigma] -0.5 *this->fockMatrix[moI][lambda] *this->fockMatrix[moJ][mu] *this->orbitalElectronPopulation[nu][sigma]; staticFirstOrderFock[i] += temp1*diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [axisA]; } //sigma-loop } // lambda-loop double temp2 = this->fockMatrix[moI][mu] *this->fockMatrix[moJ][nu] *coreChargeB *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [s] [s] [axisA]; staticFirstOrderFock[i] -= temp2; } // nu-loop } // mu-loop for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ double temp3 = this->fockMatrix[moI][lambda] *this->fockMatrix[moJ][sigma] *coreChargeA *diatomicTwoElecsTwoCores1stDerivs[s] [s] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [axisA]; staticFirstOrderFock[i] -= temp3; } //sigma-loop } // lambda-loop for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ double bondParameter = 0.5*(atomA.GetBondingParameter(this->theory, atomA.GetValence(mu-firstAOIndexA)) +atomB.GetBondingParameter(this->theory, atomB.GetValence(lambda-firstAOIndexB))); double temp4 = ( this->fockMatrix[moI][mu] *this->fockMatrix[moJ][lambda] +this->fockMatrix[moI][lambda] *this->fockMatrix[moJ][mu] ) *bondParameter *diatomicOverlapAOs1stDerivs[mu-firstAOIndexA][lambda-firstAOIndexB][axisA]; staticFirstOrderFock[i] += temp4; } //lambda-loop } // mu-loop } // i-loop } } } catch(MolDSException ex){ this->FreeTempMatricesStaticFirstOrderFock(&diatomicTwoElecsTwoCores1stDerivs, &diatomicOverlapAOs1stDerivs, &tmpRotMat, &tmpRotMat1stDerivs, &tmpDiatomicTwoElecsTwoCores); MallocerFreer::GetInstance()->Free(&tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); //MallocerFreer::GetInstance()->Free(&tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); //MallocerFreer::GetInstance()->Free(&tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(&tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpVectorBC, OrbitalType_end*OrbitalType_end); throw ex; } this->FreeTempMatricesStaticFirstOrderFock(&diatomicTwoElecsTwoCores1stDerivs, &diatomicOverlapAOs1stDerivs, &tmpRotMat, &tmpRotMat1stDerivs, &tmpDiatomicTwoElecsTwoCores); MallocerFreer::GetInstance()->Free(&tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); //MallocerFreer::GetInstance()->Free(&tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); //MallocerFreer::GetInstance()->Free(&tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(&tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpVectorBC, OrbitalType_end*OrbitalType_end); /* printf("staticFirstOrderFock(atomA:%d axis:%s)\n",indexAtomA,CartesianTypeStr(axisA)); for(int i=0; iMalloc(diatomicTwoElecsTwoCores1stDeriv, dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Malloc(diatomicOverlapAOs1stDeriv, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpDiatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); } void Mndo::FreeTempMatricesStaticFirstOrderFock(double****** diatomicTwoElecsTwoCores1stDeriv, double**** diatomicOverlapAOs1stDeriv, double*** tmpRotMat, double**** tmpRotMat1stDerivs, double***** tmpDiatomicTwoElecsTwoCores)const{ MallocerFreer::GetInstance()->Free(diatomicTwoElecsTwoCores1stDeriv, dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Free(diatomicOverlapAOs1stDeriv, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpDiatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); } // see (40) - (46) in [PT_1996]. // This method calculates "(\Gamma - K)N" to solve CPHF (34) in [PT_1966] void Mndo::CalcMatrixCPHF(double** matrixCPHF, const vector& nonRedundantQIndeces, const vector& redundantQIndeces) const{ int dimensionCPHF = nonRedundantQIndeces.size() + redundantQIndeces.size(); double* occupations = NULL; MallocerFreer::GetInstance()->Malloc(&occupations, dimensionCPHF); stringstream ompErrors; #pragma omp parallel { try{ // calc diagonal part of N #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=0; iGetNNRElement(moI, moJ, moI, moJ); } else{ int moI = redundantQIndeces[i-nonRedundantQIndeces.size()].moI; int moJ = redundantQIndeces[i-nonRedundantQIndeces.size()].moJ; occupations[i] = this->GetNRElement(moI, moJ, moI, moJ); } } // calc (\Gamma - K)N #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=0; iGetGammaNRElement(moI, moJ, moK, moL)-this->GetKNRElement(moI, moJ, moK, moL)) *occupations[j]; } } #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=nonRedundantQIndeces.size(); iGetKRElement(moI, moJ, moK, moL)*occupations[j]; } } #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int i=nonRedundantQIndeces.size(); iGetGammaRElement(moI, moJ, moI, moJ)*occupations[i]; } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } } MallocerFreer::GetInstance()->Free(&occupations, dimensionCPHF); // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } /* printf("matrixCPHF\n"); for(int i=0; iMalloc(matrixCPHF, dimensionCPHF, dimensionCPHF); } void Mndo::FreeTempMatricesSolveCPHF(double*** matrixCPHF, int dimensionCPHF) const{ MallocerFreer::GetInstance()->Free(matrixCPHF, dimensionCPHF, dimensionCPHF); } void Mndo::CalcForceSCFElecCoreAttractionPart(double* force, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int i=0; iorbitalElectronPopulation[mu][nu] *this->GetElectronCoreAttraction1stDerivative(indexAtomA, indexAtomB, mu-firstAOIndexA, nu-firstAOIndexA, diatomicTwoElecsTwoCores1stDerivs, (CartesianType)i); } } } } void Mndo::CalcForceSCFOverlapAOsPart(double* force, int indexAtomA, int indexAtomB, double const* const* const* diatomicOverlapAOs1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexB; nu<=lastAOIndexB; nu++){ double bondParameter = atomA.GetBondingParameter( this->theory, atomA.GetValence(mu-firstAOIndexA)) +atomB.GetBondingParameter( this->theory, atomB.GetValence(nu-firstAOIndexB)); bondParameter*=0.5; for(int i=0; iorbitalElectronPopulation[mu][nu] *bondParameter *diatomicOverlapAOs1stDerivs[mu-firstAOIndexA][nu-firstAOIndexB][i]; } } } } void Mndo::CalcForceSCFTwoElecPart(double* force, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ for(int i=0; iorbitalElectronPopulation[mu][nu] *this->orbitalElectronPopulation[lambda][sigma] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [(CartesianType)i]; force[i] += 0.25 *this->orbitalElectronPopulation[mu][lambda] *this->orbitalElectronPopulation[nu][sigma] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [(CartesianType)i]; } } } } } } void Mndo::CalcForceExcitedStaticPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ for(int i=0; ietaMatrixForce[elecStateIndex][mu][nu] *this->etaMatrixForce[elecStateIndex][lambda][sigma] -1.0*this->etaMatrixForce[elecStateIndex][mu][lambda] *this->etaMatrixForce[elecStateIndex][nu][sigma]; force[i] += temp *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [i]; } } } } } } void Mndo::CalcForceExcitedElecCoreAttractionPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int i=0; izMatrixForce[elecStateIndex][mu][nu] *this->GetElectronCoreAttraction1stDerivative(indexAtomA, indexAtomB, mu-firstAOIndexA, nu-firstAOIndexA, diatomicTwoElecsTwoCores1stDerivs, (CartesianType)i); } } } } void Mndo::CalcForceExcitedTwoElecPart(double* force, int elecStateIndex, int indexAtomA, int indexAtomB, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivs) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int firstAOIndexA = atomA.GetFirstAOIndex(); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ for(int i=0; izMatrixForce[elecStateIndex][mu][nu] *this->orbitalElectronPopulation[lambda][sigma] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [i]; force[i] += 0.50 *this->zMatrixForce[elecStateIndex][mu][lambda] *this->orbitalElectronPopulation[nu][sigma] *diatomicTwoElecsTwoCores1stDerivs[mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB] [(CartesianType)i]; } } } } } } // electronicStateIndex is index of the electroinc eigen state. // "electronicStateIndex = 0" means electronic ground state. void Mndo::CalcForce(const vector& elecStates){ int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); this->CheckMatrixForce(elecStates); if(this->RequiresExcitedStatesForce(elecStates)){ this->CalcEtaMatrixForce(elecStates); this->CalcZMatrixForce(elecStates); } // this loop is MPI-parallelized for(int a=0; amolecule->GetNumberAtoms(); a++){ if(a%mpiSize != mpiRank){continue;} const Atom& atomA = *molecule->GetAtom(a); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); stringstream ompErrors; #pragma omp parallel { double*** diatomicOverlapAOs1stDerivs = NULL; double***** diatomicTwoElecsTwoCores1stDerivs = NULL; double** tmpRotMat = NULL; double*** tmpRotMat1stDerivs = NULL; double**** tmpDiatomicTwoElecsTwoCores = NULL; double** tmpDiaOverlapAOsInDiaFrame = NULL; // diatomic overlapAOs in diatomic frame double** tmpDiaOverlapAOs1stDerivInDiaFrame = NULL; // first derivative of the diaOverlapAOs. This derivative is related to the distance between two atoms. double** tmpRotMat1stDeriv = NULL; double** tmpRotatedDiatomicOverlap = NULL; // used in dgemmm double* tmpRotatedDiatomicOverlapVec = NULL; // used in dgemmm double** tmpMatrixBC = NULL; // used in dgemmm double* tmpVectorBC = NULL; // used in dgemmm try{ this->MallocTempMatricesCalcForce(&diatomicOverlapAOs1stDerivs, &diatomicTwoElecsTwoCores1stDerivs, &tmpDiaOverlapAOsInDiaFrame, &tmpDiaOverlapAOs1stDerivInDiaFrame, &tmpRotMat, &tmpRotMat1stDeriv, &tmpRotMat1stDerivs, &tmpRotatedDiatomicOverlap, &tmpRotatedDiatomicOverlapVec, &tmpMatrixBC, &tmpVectorBC, &tmpDiatomicTwoElecsTwoCores); #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int b=0; bmolecule->GetNumberAtoms(); b++){ if(a == b){continue;} const Atom& atomB = *molecule->GetAtom(b); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); // calc. first derivative of overlapAOs. this->CalcDiatomicOverlapAOs1stDerivatives(diatomicOverlapAOs1stDerivs, tmpDiaOverlapAOsInDiaFrame, tmpDiaOverlapAOs1stDerivInDiaFrame, tmpRotMat, tmpRotMat1stDeriv, tmpRotMat1stDerivs, tmpRotatedDiatomicOverlap, tmpRotatedDiatomicOverlapVec, tmpMatrixBC, tmpVectorBC, atomA, atomB); // calc. first derivative of two elec two core interaction this->CalcDiatomicTwoElecsTwoCores1stDerivatives(diatomicTwoElecsTwoCores1stDerivs, tmpRotMat, tmpRotMat1stDerivs, tmpDiatomicTwoElecsTwoCores, a, b); // core repulsion part double coreRepulsion[CartesianType_end] = {0.0,0.0,0.0}; for(int i=0; iGetDiatomCoreRepulsion1stDerivative( a, b, (CartesianType)i); if(Parameters::GetInstance()->RequiresVdWSCF()){ coreRepulsion[i] += this->GetDiatomVdWCorrection1stDerivative( a, b, (CartesianType)i); } } // electron core attraction part (ground state) double forceElecCoreAttPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceSCFElecCoreAttractionPart(forceElecCoreAttPart, a, b, diatomicTwoElecsTwoCores1stDerivs); // overlapAOs part (ground state) double forceOverlapAOsPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceSCFOverlapAOsPart(forceOverlapAOsPart, a, b, diatomicOverlapAOs1stDerivs); // two electron part (ground state) double forceTwoElecPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceSCFTwoElecPart(forceTwoElecPart, a, b, diatomicTwoElecsTwoCores1stDerivs); // sum up contributions from each part (ground state) #pragma omp critical { for(int n=0; nmatrixForce[n][a][i] -= coreRepulsion[i]; this->matrixForce[n][a][i] += forceElecCoreAttPart[i]; this->matrixForce[n][a][i] += forceOverlapAOsPart[i]; this->matrixForce[n][a][i] += forceTwoElecPart[i]; this->matrixForce[n][b][i] -= forceElecCoreAttPart[i]; this->matrixForce[n][b][i] -= forceOverlapAOsPart[i]; this->matrixForce[n][b][i] -= forceTwoElecPart[i]; } } } // excited state force for(int n=0; nCalcForceExcitedStaticPart(forceExcitedStaticPart, n, a, b, diatomicTwoElecsTwoCores1stDerivs); // sum up contributions from static part (excited state) #pragma omp critical { for(int i=0; imatrixForce[n][b][i] += forceExcitedStaticPart[i]; this->matrixForce[n][a][i] -= forceExcitedStaticPart[i]; } } // response part // electron core attraction part (excited states) double forceExcitedElecCoreAttPart[CartesianType_end]={0.0,0.0,0.0}; this->CalcForceExcitedElecCoreAttractionPart( forceExcitedElecCoreAttPart, n, a, b, diatomicTwoElecsTwoCores1stDerivs); // overlapAOs part (excited states) double forceExcitedOverlapAOsPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceExcitedOverlapAOsPart(forceExcitedOverlapAOsPart, n, a, b, diatomicOverlapAOs1stDerivs); // two electron part (excited states) double forceExcitedTwoElecPart[CartesianType_end] = {0.0,0.0,0.0}; this->CalcForceExcitedTwoElecPart(forceExcitedTwoElecPart, n, a, b, diatomicTwoElecsTwoCores1stDerivs); // sum up contributions from response part (excited state) #pragma omp critical { for(int i=0; imatrixForce[n][a][i] += forceExcitedElecCoreAttPart[i]; this->matrixForce[n][a][i] += forceExcitedOverlapAOsPart[i]; this->matrixForce[n][a][i] += forceExcitedTwoElecPart[i]; this->matrixForce[n][b][i] -= forceExcitedElecCoreAttPart[i]; this->matrixForce[n][b][i] -= forceExcitedOverlapAOsPart[i]; this->matrixForce[n][b][i] -= forceExcitedTwoElecPart[i]; } } } // end of excited state force } // end of for(int b) with omp parallelization } // end of try for omp-for catch(MolDSException ex){ #pragma omp critical ex.Serialize(ompErrors); } this->FreeTempMatricesCalcForce(&diatomicOverlapAOs1stDerivs, &diatomicTwoElecsTwoCores1stDerivs, &tmpDiaOverlapAOsInDiaFrame, &tmpDiaOverlapAOs1stDerivInDiaFrame, &tmpRotMat, &tmpRotMat1stDeriv, &tmpRotMat1stDerivs, &tmpRotatedDiatomicOverlap, &tmpRotatedDiatomicOverlapVec, &tmpMatrixBC, &tmpVectorBC, &tmpDiatomicTwoElecsTwoCores); } // end of omp-parallelized region // Exception throwing for omp-region if(!ompErrors.str().empty()){ throw MolDSException::Deserialize(ompErrors); } }// end of for(int a) with MPI parallelization // communication to reduce thsi->matrixForce on all node (namely, all_reduce) int numTransported = elecStates.size()*this->molecule->GetNumberAtoms()*CartesianType_end; MolDS_mpi::MpiProcess::GetInstance()->AllReduce(&this->matrixForce[0][0][0], numTransported, std::plus()); } void Mndo::MallocTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double****** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC, double***** tmpDiatomicTwoElecsTwoCores) const{ MallocerFreer::GetInstance()->Malloc(diatomicOverlapAOs1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(diatomicTwoElecsTwoCores1stDerivs, dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Malloc(tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpVectorBC, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Malloc(tmpDiatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); } void Mndo::FreeTempMatricesCalcForce(double**** diatomicOverlapAOs1stDerivs, double****** diatomicTwoElecsTwoCores1stDerivs, double*** tmpDiaOverlapAOsInDiaFrame, double*** tmpDiaOverlapAOs1stDerivInDiaFrame, double*** tmpRotMat, double*** tmpRotMat1stDeriv, double**** tmpRotMat1stDerivs, double*** tmpRotatedDiatomicOverlap, double** tmpRotatedDiatomicOverlapVec, double*** tmpMatrixBC, double** tmpVectorBC, double***** tmpDiatomicTwoElecsTwoCores) const{ MallocerFreer::GetInstance()->Free(diatomicOverlapAOs1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(diatomicTwoElecsTwoCores1stDerivs, dxy, dxy, dxy, dxy, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOsInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpDiaOverlapAOs1stDerivInDiaFrame, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDeriv, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotMat1stDerivs, OrbitalType_end, OrbitalType_end, CartesianType_end); MallocerFreer::GetInstance()->Free(tmpRotatedDiatomicOverlap, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpRotatedDiatomicOverlapVec, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpMatrixBC, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpVectorBC, OrbitalType_end*OrbitalType_end); MallocerFreer::GetInstance()->Free(tmpDiatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); } // see (18) in [PT_1997] double Mndo::GetSmallQElement(int moI, int moP, double const* const* xiOcc, double const* const* xiVir, double const* const* eta) const{ double value = 0.0; int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; bool isMoPOcc = moPGetNumberAtoms(); A++){ const Atom& atomA = *molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int B=A; BGetNumberAtoms(); B++){ const Atom& atomB = *molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); if(A!=B){ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=mu; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=lambda; sigma<=lastAOIndexB; sigma++){ double twoElecInt = 0.0; twoElecInt = this->twoElecsTwoAtomCores[A] [B] [mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB]; double temp = 0.0; if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][nu]*eta[lambda][sigma] -1.0*xiOcc[p][lambda]*eta[nu][sigma] -1.0*xiOcc[p][sigma]*eta[nu][lambda]; value += twoElecInt*this->fockMatrix[moI][mu]*temp; temp = 4.0*xiOcc[p][sigma]*eta[mu][nu] -1.0*xiOcc[p][mu]*eta[sigma][nu] -1.0*xiOcc[p][nu]*eta[sigma][mu]; value += twoElecInt*this->fockMatrix[moI][lambda]*temp; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][nu]*eta[lambda][sigma] -1.0*xiVir[p][lambda]*eta[sigma][nu] -1.0*xiVir[p][sigma]*eta[lambda][nu]; value += twoElecInt*this->fockMatrix[moI][mu]*temp; temp = 4.0*xiVir[p][sigma]*eta[mu][nu] -1.0*xiVir[p][mu]*eta[nu][sigma] -1.0*xiVir[p][nu]*eta[mu][sigma]; value += twoElecInt*this->fockMatrix[moI][lambda]*temp; } if(lambda!=sigma){ if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][nu]*eta[sigma][lambda] -1.0*xiOcc[p][sigma]*eta[nu][lambda] -1.0*xiOcc[p][lambda]*eta[nu][sigma]; value += twoElecInt*this->fockMatrix[moI][mu]*temp; temp = 4.0*xiOcc[p][lambda]*eta[mu][nu] -1.0*xiOcc[p][mu]*eta[lambda][nu] -1.0*xiOcc[p][nu]*eta[lambda][mu]; value += twoElecInt*this->fockMatrix[moI][sigma]*temp; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][nu]*eta[sigma][lambda] -1.0*xiVir[p][sigma]*eta[lambda][nu] -1.0*xiVir[p][lambda]*eta[sigma][nu]; value += twoElecInt*this->fockMatrix[moI][mu]*temp; temp = 4.0*xiVir[p][lambda]*eta[mu][nu] -1.0*xiVir[p][mu]*eta[nu][lambda] -1.0*xiVir[p][nu]*eta[mu][lambda]; value += twoElecInt*this->fockMatrix[moI][sigma]*temp; } } if(mu!=nu){ if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][mu]*eta[lambda][sigma] -1.0*xiOcc[p][lambda]*eta[mu][sigma] -1.0*xiOcc[p][sigma]*eta[mu][lambda]; value += twoElecInt*this->fockMatrix[moI][nu]*temp; temp = 4.0*xiOcc[p][sigma]*eta[nu][mu] -1.0*xiOcc[p][nu]*eta[sigma][mu] -1.0*xiOcc[p][mu]*eta[sigma][nu]; value += twoElecInt*this->fockMatrix[moI][lambda]*temp; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][mu]*eta[lambda][sigma] -1.0*xiVir[p][lambda]*eta[sigma][mu] -1.0*xiVir[p][sigma]*eta[lambda][mu]; value += twoElecInt*this->fockMatrix[moI][nu]*temp; temp = 4.0*xiVir[p][sigma]*eta[nu][mu] -1.0*xiVir[p][nu]*eta[mu][sigma] -1.0*xiVir[p][mu]*eta[nu][sigma]; value += twoElecInt*this->fockMatrix[moI][lambda]*temp; } } if(mu!=nu && lambda!=sigma){ if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][mu]*eta[sigma][lambda] -1.0*xiOcc[p][sigma]*eta[mu][lambda] -1.0*xiOcc[p][lambda]*eta[mu][sigma]; value += twoElecInt*this->fockMatrix[moI][nu]*temp; temp = 4.0*xiOcc[p][lambda]*eta[nu][mu] -1.0*xiOcc[p][nu]*eta[lambda][mu] -1.0*xiOcc[p][mu]*eta[lambda][nu]; value += twoElecInt*this->fockMatrix[moI][sigma]*temp; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][mu]*eta[sigma][lambda] -1.0*xiVir[p][sigma]*eta[lambda][mu] -1.0*xiVir[p][lambda]*eta[sigma][mu]; value += twoElecInt*this->fockMatrix[moI][nu]*temp; temp = 4.0*xiVir[p][lambda]*eta[nu][mu] -1.0*xiVir[p][nu]*eta[mu][lambda] -1.0*xiVir[p][mu]*eta[nu][lambda]; value += twoElecInt*this->fockMatrix[moI][sigma]*temp; } } } } } } } else{ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ double twoElecInt = 0.0; if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); twoElecInt = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); twoElecInt = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ twoElecInt = 0.0; } double temp = 0.0; if(isMoPOcc){ int p = numberOcc - (moP+1); temp = 4.0*xiOcc[p][nu]*eta[lambda][sigma] -1.0*xiOcc[p][lambda]*eta[nu][sigma] -1.0*xiOcc[p][sigma]*eta[nu][lambda]; } else{ int p = moP - numberOcc; temp = 4.0*xiVir[p][nu]*eta[lambda][sigma] -1.0*xiVir[p][lambda]*eta[sigma][nu] -1.0*xiVir[p][sigma]*eta[lambda][nu]; } value += twoElecInt*this->fockMatrix[moI][mu]*temp; } } } } } } } return value; } // see common term in eqs. (45) and (46) in [PT_1996], // that is, 4.0(ij|kl) - (ik|jl) - (il|jk). double Mndo::GetAuxiliaryKNRKRElement(int moI, int moJ, int moK, int moL) const{ double value = 0.0; // Fast algorith, but this is not easy to read. // Slow algorithm is alos written below. for(int A=0; Amolecule->GetNumberAtoms(); A++){ const Atom& atomA = *this->molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ int muOffSet = mu - firstAOIndexA; for(int nu=mu; nu<=lastAOIndexA; nu++){ int nuOffSet = nu - firstAOIndexA; double tmpMN01 = 0.0, tmpMN02 = 0.0, tmpMN03 = 0.0, tmpMN04 = 0.0, tmpMN05 = 0.0, tmpMN06 = 0.0, tmpMN13 = 0.0, tmpMN14 = 0.0, tmpMN15 = 0.0, tmpMN16 = 0.0, tmpMN17 = 0.0, tmpMN18 = 0.0; tmpMN01 = 4.0 *this->fockMatrix[moI][mu] *this->fockMatrix[moJ][nu]; tmpMN02 = 4.0 *this->fockMatrix[moK][mu] *this->fockMatrix[moL][nu]; tmpMN03 = this->fockMatrix[moI][mu] *this->fockMatrix[moK][nu]; tmpMN04 = this->fockMatrix[moJ][mu] *this->fockMatrix[moL][nu]; tmpMN05 = this->fockMatrix[moI][mu] *this->fockMatrix[moL][nu]; tmpMN06 = this->fockMatrix[moJ][mu] *this->fockMatrix[moK][nu]; if(mu != nu){ tmpMN13 = 4.0 *this->fockMatrix[moI][nu] *this->fockMatrix[moJ][mu]; tmpMN14 = 4.0 *this->fockMatrix[moK][nu] *this->fockMatrix[moL][mu]; tmpMN15 = this->fockMatrix[moI][nu] *this->fockMatrix[moK][mu]; tmpMN16 = this->fockMatrix[moJ][nu] *this->fockMatrix[moL][mu]; tmpMN17 = this->fockMatrix[moI][nu] *this->fockMatrix[moL][mu]; tmpMN18 = this->fockMatrix[moJ][nu] *this->fockMatrix[moK][mu]; } for(int B=A; Bmolecule->GetNumberAtoms(); B++){ const Atom& atomB = *this->molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ int lambdaOffSet = lambda - firstAOIndexB; double tmpMNL01 = 0.0, tmpMNL02 = 0.0, tmpMNL03 = 0.0, tmpMNL04 = 0.0, tmpMNL05 = 0.0, tmpMNL06 = 0.0, tmpMNL07 = 0.0, tmpMNL08 = 0.0, tmpMNL09 = 0.0, tmpMNL10 = 0.0, tmpMNL11 = 0.0, tmpMNL12 = 0.0, tmpMNL13 = 0.0, tmpMNL14 = 0.0, tmpMNL15 = 0.0, tmpMNL16 = 0.0, tmpMNL17 = 0.0, tmpMNL18 = 0.0, tmpMNL19 = 0.0, tmpMNL20 = 0.0, tmpMNL21 = 0.0, tmpMNL22 = 0.0, tmpMNL23 = 0.0, tmpMNL24 = 0.0; tmpMNL01 = tmpMN01*this->fockMatrix[moK][lambda]; tmpMNL02 = tmpMN02*this->fockMatrix[moI][lambda]; tmpMNL03 = tmpMN03*this->fockMatrix[moJ][lambda]; tmpMNL04 = tmpMN04*this->fockMatrix[moI][lambda]; tmpMNL05 = tmpMN05*this->fockMatrix[moJ][lambda]; tmpMNL06 = tmpMN06*this->fockMatrix[moI][lambda]; tmpMNL07 = tmpMN01*this->fockMatrix[moL][lambda]; tmpMNL08 = tmpMN02*this->fockMatrix[moJ][lambda]; tmpMNL09 = tmpMN03*this->fockMatrix[moL][lambda]; tmpMNL10 = tmpMN04*this->fockMatrix[moK][lambda]; tmpMNL11 = tmpMN05*this->fockMatrix[moK][lambda]; tmpMNL12 = tmpMN06*this->fockMatrix[moL][lambda]; tmpMNL01 -= tmpMNL03 + tmpMNL06; tmpMNL04 += tmpMNL05; tmpMNL08 -= tmpMNL10 + tmpMNL12; tmpMNL09 += tmpMNL11; if(mu != nu){ tmpMNL13 = tmpMN13*this->fockMatrix[moK][lambda]; tmpMNL14 = tmpMN14*this->fockMatrix[moI][lambda]; tmpMNL15 = tmpMN15*this->fockMatrix[moJ][lambda]; tmpMNL16 = tmpMN16*this->fockMatrix[moI][lambda]; tmpMNL17 = tmpMN17*this->fockMatrix[moJ][lambda]; tmpMNL18 = tmpMN18*this->fockMatrix[moI][lambda]; tmpMNL19 = tmpMN13*this->fockMatrix[moL][lambda]; tmpMNL20 = tmpMN14*this->fockMatrix[moJ][lambda]; tmpMNL21 = tmpMN15*this->fockMatrix[moL][lambda]; tmpMNL22 = tmpMN16*this->fockMatrix[moK][lambda]; tmpMNL23 = tmpMN17*this->fockMatrix[moK][lambda]; tmpMNL24 = tmpMN18*this->fockMatrix[moL][lambda]; tmpMNL13 -= tmpMNL15 + tmpMNL18; tmpMNL16 += tmpMNL17; tmpMNL20 -= tmpMNL22 + tmpMNL24; tmpMNL21 += tmpMNL23; tmpMNL01 += tmpMNL13; tmpMNL02 += tmpMNL14; tmpMNL04 += tmpMNL16; tmpMNL07 += tmpMNL19; tmpMNL08 += tmpMNL20; tmpMNL09 += tmpMNL21; } for(int sigma=lambda; sigma<=lastAOIndexB; sigma++){ int sigmaOffSet = sigma - firstAOIndexB; double tmpValue = 0.0; tmpValue += tmpMNL01*this->fockMatrix[moL][sigma]; tmpValue += tmpMNL02*this->fockMatrix[moJ][sigma]; tmpValue -= tmpMNL04*this->fockMatrix[moK][sigma]; if(lambda != sigma){ tmpValue += tmpMNL07*this->fockMatrix[moK][sigma]; tmpValue += tmpMNL08*this->fockMatrix[moI][sigma]; tmpValue -= tmpMNL09*this->fockMatrix[moJ][sigma]; } double gamma = 0.0; if(A!=B){ gamma = this->twoElecsTwoAtomCores[A][B][muOffSet][nuOffSet][lambdaOffSet][sigmaOffSet]; } else{ if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(muOffSet); OrbitalType orbitalLambda = atomA.GetValence(lambdaOffSet); gamma = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(muOffSet); OrbitalType orbitalNu = atomA.GetValence(nuOffSet); gamma = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ gamma = 0.0; } gamma *= 0.5; } value += tmpValue*gamma; } } } } } } // End of the fast algorith. /* // Algorithm using blas double** twoElec = NULL; double* twiceMoIJ = NULL; double* twiceMoIK = NULL; double* twiceMoIL = NULL; double* twiceMoKL = NULL; double* twiceMoJL = NULL; double* twiceMoJK = NULL; double* tmpVector = NULL; int numAOs = this->molecule->GetTotalNumberAOs(); MallocerFreer::GetInstance()->Malloc(&twoElec, this->molecule->GetNumberAtoms()*dxy*dxy, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoIJ, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoIK, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoIL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoKL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoJL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoJK, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&tmpVector, this->molecule->GetNumberAtoms()*dxy*dxy); for(int A=0; Amolecule->GetNumberAtoms(); A++){ const Atom& atomA = *this->molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ twiceMoIJ[A*dxy*dxy+(mu -firstAOIndexA)*dxy+(nu -firstAOIndexA)]=fockMatrix[moI][mu ]*fockMatrix[moJ][nu ]; twiceMoIK[A*dxy*dxy+(mu -firstAOIndexA)*dxy+(nu -firstAOIndexA)]=fockMatrix[moI][mu ]*fockMatrix[moK][nu ]; twiceMoIL[A*dxy*dxy+(mu -firstAOIndexA)*dxy+(nu -firstAOIndexA)]=fockMatrix[moI][mu ]*fockMatrix[moL][nu ]; } } } for(int B=0; Bmolecule->GetNumberAtoms(); B++){ const Atom& atomB = *this->molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ twiceMoKL[B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)]=fockMatrix[moK][lambda]*fockMatrix[moL][sigma]; twiceMoJL[B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)]=fockMatrix[moJ][lambda]*fockMatrix[moL][sigma]; twiceMoJK[B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)]=fockMatrix[moJ][lambda]*fockMatrix[moK][sigma]; } } } for(int A=0; Amolecule->GetNumberAtoms(); A++){ const Atom& atomA = *this->molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int B=A; Bmolecule->GetNumberAtoms(); B++){ const Atom& atomB = *this->molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); double gamma = 0.0; if(A!=B){ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ twoElec[A*dxy*dxy+(mu-firstAOIndexA)*dxy+(nu-firstAOIndexA)] [B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)] = this->twoElecsTwoAtomCores[A] [B] [mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB]; } } } } } else{ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); gamma = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); gamma = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ gamma = 0.0; } twoElec[A*dxy*dxy+(mu-firstAOIndexA)*dxy+(nu-firstAOIndexA)] [B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)] = gamma; } } } } } } } MolDS_wrappers::Blas::GetInstance()->Dsymv(this->molecule->GetNumberAtoms()*dxy*dxy, twoElec, twiceMoKL, tmpVector); value = 4.0*MolDS_wrappers::Blas::GetInstance()->Ddot(this->molecule->GetNumberAtoms()*dxy*dxy,twiceMoIJ, tmpVector); MolDS_wrappers::Blas::GetInstance()->Dsymv(this->molecule->GetNumberAtoms()*dxy*dxy, twoElec, twiceMoJL, tmpVector); value -= MolDS_wrappers::Blas::GetInstance()->Ddot(this->molecule->GetNumberAtoms()*dxy*dxy,twiceMoIK, tmpVector); MolDS_wrappers::Blas::GetInstance()->Dsymv(this->molecule->GetNumberAtoms()*dxy*dxy, twoElec, twiceMoJK, tmpVector); value -= MolDS_wrappers::Blas::GetInstance()->Ddot(this->molecule->GetNumberAtoms()*dxy*dxy,twiceMoIL, tmpVector); MallocerFreer::GetInstance()->Free(&twoElec, this->molecule->GetNumberAtoms()*dxy*dxy, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoIJ, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoIK, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoIL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoKL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoJL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoJK, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&tmpVector, this->molecule->GetNumberAtoms()*dxy*dxy); // End of algorithm using blas */ /* // Second algorithm using blas. // This algorithm uses DGEMM. double** twoElec = NULL; double* twiceMoIJ = NULL; double* twiceMoIK = NULL; double* twiceMoIL = NULL; double** twiceMoB = NULL; double** tmpMatrix = NULL; int numAOs = this->molecule->GetTotalNumberAOs(); MallocerFreer::GetInstance()->Malloc(&twoElec, this->molecule->GetNumberAtoms()*dxy*dxy, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoIJ, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoIK, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoIL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&twiceMoB, 3, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&tmpMatrix,3, this->molecule->GetNumberAtoms()*dxy*dxy); for(int A=0; Amolecule->GetNumberAtoms(); A++){ const Atom& atomA = *this->molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ twiceMoIJ[A*dxy*dxy+(mu -firstAOIndexA)*dxy+(nu -firstAOIndexA)]=fockMatrix[moI][mu ]*fockMatrix[moJ][nu ]; twiceMoIK[A*dxy*dxy+(mu -firstAOIndexA)*dxy+(nu -firstAOIndexA)]=fockMatrix[moI][mu ]*fockMatrix[moK][nu ]; twiceMoIL[A*dxy*dxy+(mu -firstAOIndexA)*dxy+(nu -firstAOIndexA)]=fockMatrix[moI][mu ]*fockMatrix[moL][nu ]; } } } for(int B=0; Bmolecule->GetNumberAtoms(); B++){ const Atom& atomB = *this->molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ twiceMoB[0][B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)]=fockMatrix[moK][lambda]*fockMatrix[moL][sigma]; twiceMoB[1][B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)]=fockMatrix[moJ][lambda]*fockMatrix[moL][sigma]; twiceMoB[2][B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)]=fockMatrix[moJ][lambda]*fockMatrix[moK][sigma]; } } } for(int A=0; Amolecule->GetNumberAtoms(); A++){ const Atom& atomA = *this->molecule->GetAtom(A); int firstAOIndexA = atomA.GetFirstAOIndex(); int lastAOIndexA = atomA.GetLastAOIndex(); for(int B=0; Bmolecule->GetNumberAtoms(); B++){ const Atom& atomB = *this->molecule->GetAtom(B); int firstAOIndexB = atomB.GetFirstAOIndex(); int lastAOIndexB = atomB.GetLastAOIndex(); double gamma = 0.0; if(A!=B){ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ twoElec[A*dxy*dxy+(mu-firstAOIndexA)*dxy+(nu-firstAOIndexA)] [B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)] = this->twoElecsTwoAtomCores[A] [B] [mu-firstAOIndexA] [nu-firstAOIndexA] [lambda-firstAOIndexB] [sigma-firstAOIndexB]; } } } } } else{ for(int mu=firstAOIndexA; mu<=lastAOIndexA; mu++){ for(int nu=firstAOIndexA; nu<=lastAOIndexA; nu++){ for(int lambda=firstAOIndexB; lambda<=lastAOIndexB; lambda++){ for(int sigma=firstAOIndexB; sigma<=lastAOIndexB; sigma++){ if(mu==nu && lambda==sigma){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalLambda = atomB.GetValence(lambda-firstAOIndexB); gamma = this->GetCoulombInt(orbitalMu, orbitalLambda, atomA); } else if((mu==lambda && nu==sigma) || (nu==lambda && mu==sigma) ){ OrbitalType orbitalMu = atomA.GetValence(mu-firstAOIndexA); OrbitalType orbitalNu = atomA.GetValence(nu-firstAOIndexA); gamma = this->GetExchangeInt(orbitalMu, orbitalNu, atomA); } else{ gamma = 0.0; } twoElec[A*dxy*dxy+(mu-firstAOIndexA)*dxy+(nu-firstAOIndexA)] [B*dxy*dxy+(lambda-firstAOIndexB)*dxy+(sigma-firstAOIndexB)] = gamma; } } } } } } } MolDS_wrappers::Blas::GetInstance()->Dgemm(false, true, true, this->molecule->GetNumberAtoms()*dxy*dxy, 3, this->molecule->GetNumberAtoms()*dxy*dxy, 1.0, twoElec, twiceMoB, 0.0, tmpMatrix); value = 4.0*MolDS_wrappers::Blas::GetInstance()->Ddot(this->molecule->GetNumberAtoms()*dxy*dxy,twiceMoIJ, &tmpMatrix[0][0]); value -= MolDS_wrappers::Blas::GetInstance()->Ddot(this->molecule->GetNumberAtoms()*dxy*dxy,twiceMoIK, &tmpMatrix[1][0]); value -= MolDS_wrappers::Blas::GetInstance()->Ddot(this->molecule->GetNumberAtoms()*dxy*dxy,twiceMoIL, &tmpMatrix[2][0]); MallocerFreer::GetInstance()->Free(&twoElec, this->molecule->GetNumberAtoms()*dxy*dxy, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoIJ, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoIK, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoIL, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&twiceMoB, 3, this->molecule->GetNumberAtoms()*dxy*dxy); MallocerFreer::GetInstance()->Free(&tmpMatrix,3, this->molecule->GetNumberAtoms()*dxy*dxy); // End of second algorithm using blas */ /* // slow algorithm value = 4.0*this->GetMolecularIntegralElement(moI, moJ, moK, moL, *this->molecule, this->fockMatrix, NULL) -1.0*this->GetMolecularIntegralElement(moI, moK, moJ, moL, *this->molecule, this->fockMatrix, NULL) -1.0*this->GetMolecularIntegralElement(moI, moL, moJ, moK, *this->molecule, this->fockMatrix, NULL); */ return value; } void Mndo::CalcTwoElecsTwoCores(double****** twoElecsTwoAtomCores, double****** twoElecsAtomEpcCores, const Molecule& molecule) const{ this->CalcTwoElecsTwoAtomCores(twoElecsTwoAtomCores, molecule); this->CalcTwoElecsAtomEpcCores(twoElecsAtomEpcCores, molecule); } void Mndo::CalcTwoElecsTwoAtomCores(double****** twoElecsTwoAtomCores, const Molecule& molecule) const{ #ifdef MOLDS_DBG if(twoElecsTwoAtomCores == NULL){ throw MolDSException(this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix); } #endif int totalNumberAtoms = molecule.GetNumberAtoms(); MallocerFreer::GetInstance()->Initialize(twoElecsTwoAtomCores, totalNumberAtoms, totalNumberAtoms, dxy, dxy, dxy, dxy); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int a=0; aMalloc(&diatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); MallocerFreer::GetInstance()->Malloc(&tmpDiatomicTwoElecsTwoCores, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpMatrixBC, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(&tmpVectorBC, dxy*dxy*dxy*dxy); // note that terms with condition a==b are not needed to calculate. #pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int b=a+1; bCalcDiatomicTwoElecsTwoCores(diatomicTwoElecsTwoCores, tmpDiatomicTwoElecsTwoCores, tmpRotMat, tmpMatrixBC, tmpVectorBC, a, b); int i=0; for(int mu=0; mutwoElecsTwoAtomCoresMpiBuff[a][b][i][j] = diatomicTwoElecsTwoCores[mu][nu][lambda][sigma]; j++; } } i++; } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } MallocerFreer::GetInstance()->Free(&diatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); MallocerFreer::GetInstance()->Free(&tmpDiatomicTwoElecsTwoCores, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Free(&tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(&tmpVectorBC, dxy*dxy*dxy*dxy); } } if(errorStream.str().empty()){ if(atwoElecsTwoAtomCoresMpiBuff[a][b][0][0], num, calcRank); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; atwoElecsTwoAtomCoresMpiBuff[a][b][i][j]; twoElecsTwoAtomCores[a][b][mu][nu][lambda][sigma] = value; twoElecsTwoAtomCores[a][b][mu][nu][sigma][lambda] = value; twoElecsTwoAtomCores[a][b][nu][mu][lambda][sigma] = value; twoElecsTwoAtomCores[a][b][nu][mu][sigma][lambda] = value; twoElecsTwoAtomCores[b][a][lambda][sigma][mu][nu] = value; twoElecsTwoAtomCores[b][a][lambda][sigma][nu][mu] = value; twoElecsTwoAtomCores[b][a][sigma][lambda][mu][nu] = value; twoElecsTwoAtomCores[b][a][sigma][lambda][nu][mu] = value; j++; } } i++; } } } } } void Mndo::CalcTwoElecsAtomEpcCores(double****** twoElecsAtomEpcCores, const Molecule& molecule) const{ if(molecule.GetNumberEpcs()<=0){return;} #ifdef MOLDS_DBG if(twoElecsAtomEpcCores == NULL){ throw MolDSException(this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix); } #endif int totalNumberAtoms = molecule.GetNumberAtoms(); int totalNumberEpcs = molecule.GetNumberEpcs(); MallocerFreer::GetInstance()->Initialize(twoElecsAtomEpcCores, totalNumberAtoms, totalNumberEpcs, dxy, dxy, dxy, dxy); // MPI setting of each rank int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); int mpiSize = MolDS_mpi::MpiProcess::GetInstance()->GetSize(); int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); stringstream errorStream; MolDS_mpi::AsyncCommunicator asyncCommunicator; boost::thread communicationThread( boost::bind(&MolDS_mpi::AsyncCommunicator::Run, &asyncCommunicator) ); for(int a=0; aMalloc(&diatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); MallocerFreer::GetInstance()->Malloc(&tmpDiatomicTwoElecsTwoCores, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Malloc(&tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Malloc(&tmpMatrixBC, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(&tmpVectorBC, dxy*dxy*dxy*dxy); // note that terms with condition a==b are not needed to calculate. //#pragma omp for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int b=0; bCalcDiatomicTwoElecsTwoCores(diatomicTwoElecsTwoCores, tmpDiatomicTwoElecsTwoCores, tmpRotMat, tmpMatrixBC, tmpVectorBC, atom, epc); int i=0; for(int mu=0; mutwoElecsAtomEpcCoresMpiBuff[a][b][i][j] = diatomicTwoElecsTwoCores[mu][nu][lambda][sigma]; j++; } } i++; } } } } catch(MolDSException ex){ #pragma omp critical ex.Serialize(errorStream); } MallocerFreer::GetInstance()->Free(&diatomicTwoElecsTwoCores, dxy, dxy, dxy, dxy); MallocerFreer::GetInstance()->Free(&tmpDiatomicTwoElecsTwoCores, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Free(&tmpRotMat, OrbitalType_end, OrbitalType_end); MallocerFreer::GetInstance()->Free(&tmpMatrixBC, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(&tmpVectorBC, dxy*dxy*dxy*dxy); } } if(errorStream.str().empty()){ if(atwoElecsAtomEpcCoresMpiBuff[a][b][0][0], num, calcRank); } } } asyncCommunicator.Finalize(); communicationThread.join(); if(!errorStream.str().empty()){ throw MolDSException::Deserialize(errorStream); } #pragma omp parallel for schedule(dynamic, MOLDS_OMP_DYNAMIC_CHUNK_SIZE) for(int a=0; atwoElecsAtomEpcCoresMpiBuff[a][b][i][j]; twoElecsAtomEpcCores[a][b][mu][nu][lambda][sigma] = value; twoElecsAtomEpcCores[a][b][mu][nu][sigma][lambda] = value; twoElecsAtomEpcCores[a][b][nu][mu][lambda][sigma] = value; twoElecsAtomEpcCores[a][b][nu][mu][sigma][lambda] = value; j++; } } i++; } } } } } // Calculation of two electrons two cores integral (mu, nu | lambda, sigma) in space fixed frame, // taht is, Eq. (9) in ref. [DT_1977-2]. // mu and nu are included in atomA's AOs. // lambda and sigma are included in atomB's AOs. // Note that atomA != atomB. // Note taht d-orbital cannot be treated, // that is, matrix[dxy][dxy][dxy][dxy] cannot be treatable. void Mndo::CalcDiatomicTwoElecsTwoCores(double**** matrix, double* tmpVec, double** tmpRotMat, double** tmpMatrixBC, double* tmpVectorBC, const Atom& atomA, const Atom& atomB) const{ if(atomA.GetAtomType() != EPC && atomB.GetAtomType() != EPC){ if(atomA.GetIndex() == atomB.GetIndex()){ stringstream ss; ss << this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms; ss << this->errorMessageAtomA << atomA.GetIndex() << AtomTypeStr(atomA.GetAtomType()) << endl; ss << this->errorMessageAtomB << atomB.GetIndex() << AtomTypeStr(atomB.GetAtomType()) << endl; throw MolDSException(ss.str()); } } if(atomA.GetAtomType() == EPC && atomB.GetAtomType() == EPC){ if(atomA.GetIndex() == atomB.GetIndex()){ stringstream ss; ss << this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs; ss << this->errorMessageAtomA << atomA.GetIndex() << AtomTypeStr(atomA.GetAtomType()) << endl; ss << this->errorMessageAtomB << atomB.GetIndex() << AtomTypeStr(atomB.GetAtomType()) << endl; throw MolDSException(ss.str()); } } #ifdef MOLDS_DBG if(matrix == NULL){ throw MolDSException(this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix); } #endif MallocerFreer::GetInstance()->Initialize(matrix, dxy, dxy, dxy, dxy); // calclation in diatomic frame for(int mu=0; muGetNddoRepulsionIntegral( atomA, atomA.GetValence(mu), atomA.GetValence(nu), atomB, atomB.GetValence(lambda), atomB. GetValence(sigma)); matrix[mu][nu][lambda][sigma] = value; matrix[mu][nu][sigma][lambda] = value; matrix[nu][mu][lambda][sigma] = value; matrix[nu][mu][sigma][lambda] = value; } } } } // rotate matirix into the space frame this->CalcRotatingMatrix(tmpRotMat, atomA, atomB); this->RotateDiatomicTwoElecsTwoCoresToSpaceFrame(matrix, tmpVec, tmpRotMat, tmpMatrixBC, tmpVectorBC); /* this->OutputLog("(mu, nu | lambda, sigma) matrix\n"); for(int mu=0; muOutputLog(boost::format("mu=%d nu=%d lambda=%d sigma=%d $e\n") % mu % nu % lambda % sigma % matrix[mu][nu][lambda][sigma]); } } } } */ } void Mndo::CalcDiatomicTwoElecsTwoCores(double**** matrix, double* tmpVec, double** tmpRotMat, double** tmpMatrixBC, double* tmpVectorBC, int indexAtomA, int indexAtomB) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); this->CalcDiatomicTwoElecsTwoCores(matrix, tmpVec, tmpRotMat, tmpMatrixBC, tmpVectorBC, atomA, atomB); } // Calculation of first derivatives of the two electrons two cores integral in space fixed frame, // (mu, nu | lambda, sigma), taht is, Eq. (9) in ref. [DT_1977-2]. // mu and nu are included in atomA's AOs. // lambda and sigma are included in atomB's AOs. // This derivative is related to the coordinates of atomA. // Note that atomA != atomB. // Note taht d-orbital cannot be treated, // that is, matrix[dxy][dxy][dxy][dxy][CartesianType_end] cannot be treatable. void Mndo::CalcDiatomicTwoElecsTwoCores1stDerivatives(double***** matrix, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpDiatomicTwoElecsTwoCores, int indexAtomA, int indexAtomB) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); if(indexAtomA == indexAtomB){ stringstream ss; ss << this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms; ss << this->errorMessageAtomA << indexAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << this->errorMessageAtomB << indexAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; throw MolDSException(ss.str()); } #ifdef MOLDS_DBG if(matrix == NULL){ throw MolDSException(this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix); } #endif MallocerFreer::GetInstance()->Initialize(matrix, dxy, dxy, dxy, dxy, CartesianType_end); // calclation in diatomic frame for(int mu=0; muGetNddoRepulsionIntegral1stDerivative( atomA, atomA.GetValence(mu), atomA.GetValence(nu), atomB, atomB.GetValence(lambda), atomB.GetValence(sigma), static_cast(dimA)); matrix[nu][mu][lambda][sigma][dimA] = matrix[mu][nu][lambda][sigma][dimA]; matrix[nu][mu][sigma][lambda][dimA] = matrix[mu][nu][lambda][sigma][dimA]; matrix[mu][nu][sigma][lambda][dimA] = matrix[mu][nu][lambda][sigma][dimA]; } tmpDiatomicTwoElecsTwoCores[mu][nu][lambda][sigma] = this->GetNddoRepulsionIntegral( atomA, atomA.GetValence(mu), atomA.GetValence(nu), atomB, atomB.GetValence(lambda), atomB.GetValence(sigma)); tmpDiatomicTwoElecsTwoCores[nu][mu][lambda][sigma] = tmpDiatomicTwoElecsTwoCores[mu][nu][lambda][sigma]; tmpDiatomicTwoElecsTwoCores[nu][mu][sigma][lambda] = tmpDiatomicTwoElecsTwoCores[mu][nu][lambda][sigma]; tmpDiatomicTwoElecsTwoCores[mu][nu][sigma][lambda] = tmpDiatomicTwoElecsTwoCores[mu][nu][lambda][sigma]; } } } } // rotate matirix into the space frame this->CalcRotatingMatrix(tmpRotMat, atomA, atomB); this->CalcRotatingMatrix1stDerivatives(tmpRotMat1stDerivs, atomA, atomB); this->RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(matrix, tmpDiatomicTwoElecsTwoCores, tmpRotMat, tmpRotMat1stDerivs); } // Calculation of second derivatives of the two electrons two cores integral in space fixed frame, // (mu, nu | lambda, sigma), taht is, Eq. (9) in ref. [DT_1977-2]. // mu and nu are included in atomA's AOs. // lambda and sigma are included in atomB's AOs. // Both derivative is related to the coordinates of atomA. // Note that atomA != atomB. // Note taht d-orbital cannot be treated, // that is, matrix[dxy][dxy][dxy][dxy][CartesianType_end][CartesianType_end] cannot be treatable. void Mndo::CalcDiatomicTwoElecsTwoCores2ndDerivatives(double****** matrix, double** tmpRotMat, double*** tmpRotMat1stDerivs, double**** tmpRotMat2ndDerivs, double**** tmpDiatomicTwoElecsTwoCores, double***** tmpDiatomicTwoElecsTwoCores1stDerivs, int indexAtomA, int indexAtomB) const{ const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); if(indexAtomA == indexAtomB){ stringstream ss; ss << this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms; ss << this->errorMessageAtomA << indexAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << this->errorMessageAtomB << indexAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; throw MolDSException(ss.str()); } #ifdef MOLDS_DBG if(matrix == NULL){ throw MolDSException(this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix); } #endif MallocerFreer::GetInstance()->Initialize(matrix, dxy, dxy, dxy, dxy, CartesianType_end, CartesianType_end); // calclation in diatomic frame for(int mu=0; muGetNddoRepulsionIntegral2ndDerivative( atomA, atomA.GetValence(mu), atomA.GetValence(nu), atomB, atomB.GetValence(lambda), atomB.GetValence(sigma), static_cast(dimA1), static_cast(dimA2)); } tmpDiatomicTwoElecsTwoCores1stDerivs[mu][nu][lambda][sigma][dimA1] = this->GetNddoRepulsionIntegral1stDerivative( atomA, atomA.GetValence(mu), atomA.GetValence(nu), atomB, atomB.GetValence(lambda), atomB.GetValence(sigma), static_cast(dimA1)); } tmpDiatomicTwoElecsTwoCores[mu][nu][lambda][sigma] = this->GetNddoRepulsionIntegral( atomA, atomA.GetValence(mu), atomA.GetValence(nu), atomB, atomB.GetValence(lambda), atomB.GetValence(sigma)); } } } } // rotate matirix into the space frame this->CalcRotatingMatrix(tmpRotMat, atomA, atomB); this->CalcRotatingMatrix1stDerivatives(tmpRotMat1stDerivs, atomA, atomB); this->CalcRotatingMatrix2ndDerivatives(tmpRotMat2ndDerivs, atomA, atomB); this->RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(matrix, tmpDiatomicTwoElecsTwoCores, tmpDiatomicTwoElecsTwoCores1stDerivs, tmpRotMat, tmpRotMat1stDerivs, tmpRotMat2ndDerivs); } // Rotate 4-dimensional matrix from diatomic frame to space frame // Note tha in this method d-orbitals can not be treatable. void Mndo::RotateDiatomicTwoElecsTwoCoresToSpaceFrame(double**** matrix, double* tmpVec, double const* const* rotatingMatrix, double** tmpMatrixBC, double* tmpVectorBC) const{ double oldMatrix[dxy][dxy][dxy][dxy]; MolDS_wrappers::Blas::GetInstance()->Dcopy(dxy*dxy*dxy*dxy, &matrix[0][0][0][0], &oldMatrix[0][0][0][0]); // rotate (fast algorithm, see also slow algorithm shown later) double twiceRotatingMatrix[dxy*dxy][dxy*dxy]; double* ptrTwiceRotatingMatrix[dxy*dxy]; double* ptrOldMatrix[dxy*dxy]; double* ptrMatrix[dxy*dxy]; for(int mu=0; muDgemmm(isColumnMajorTwiceRotatingMatrix, isColumnMajorPtrOldMatrix, !isColumnMajorTwiceRotatingMatrix, dxy*dxy, dxy*dxy, dxy*dxy, dxy*dxy, alpha, &ptrTwiceRotatingMatrix[0], &ptrOldMatrix[0], &ptrTwiceRotatingMatrix[0], beta, &ptrMatrix[0], tmpVec, tmpMatrixBC, tmpVectorBC); /* // rotate (slow algorithm) for(int mu=0; muMallocTempMatricesRotateDiatomicTwoElecsTwoCores1stDerivs(&twiceRotatingMatrix, &twiceRotatingMatrixDerivA, &twiceRotatingMatrixDerivB, &oldMatrix, &rotatedMatrix, &tmpRotatedVec, &tmpMatrix, &tmpVector, &ptrDiatomic); for(int mu=0; mu(&diatomicTwoElecsTwoCores[mu][nu][0][0]); } } for(int axis=0; axisDgemmm(isColumnMajorTwiceRotatingMatrix, isColumnMajorOldMatrix, !isColumnMajorTwiceRotatingMatrix, dxy*dxy, dxy*dxy, dxy*dxy, dxy*dxy, alpha, twiceRotatingMatrix, oldMatrix, twiceRotatingMatrix, beta, rotatedMatrix, tmpRotatedVec, tmpMatrix, tmpVector); alpha = 1.0; beta = 1.0; MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorTwiceRotatingMatrix, isColumnMajorOldMatrix, !isColumnMajorTwiceRotatingMatrix, dxy*dxy, dxy*dxy, dxy*dxy, dxy*dxy, alpha, twiceRotatingMatrixDerivA, ptrDiatomic, twiceRotatingMatrix, beta, rotatedMatrix, tmpRotatedVec, tmpMatrix, tmpVector); MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorTwiceRotatingMatrix, isColumnMajorOldMatrix, !isColumnMajorTwiceRotatingMatrix, dxy*dxy, dxy*dxy, dxy*dxy, dxy*dxy, alpha, twiceRotatingMatrixDerivB, ptrDiatomic, twiceRotatingMatrix, beta, rotatedMatrix, tmpRotatedVec, tmpMatrix, tmpVector); MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorTwiceRotatingMatrix, isColumnMajorOldMatrix, !isColumnMajorTwiceRotatingMatrix, dxy*dxy, dxy*dxy, dxy*dxy, dxy*dxy, alpha, twiceRotatingMatrix, ptrDiatomic, twiceRotatingMatrixDerivA, beta, rotatedMatrix, tmpRotatedVec, tmpMatrix, tmpVector); MolDS_wrappers::Blas::GetInstance()->Dgemmm(isColumnMajorTwiceRotatingMatrix, isColumnMajorOldMatrix, !isColumnMajorTwiceRotatingMatrix, dxy*dxy, dxy*dxy, dxy*dxy, dxy*dxy, alpha, twiceRotatingMatrix, ptrDiatomic, twiceRotatingMatrixDerivB, beta, rotatedMatrix, tmpRotatedVec, tmpMatrix, tmpVector); MolDS_wrappers::Blas::GetInstance()->Dcopy(dxy*dxy*dxy*dxy, &rotatedMatrix[0][0] , incrementOne, &matrix[0][0][0][0][axis], CartesianType_end); } } catch(MolDSException ex){ this->FreeTempMatricesRotateDiatomicTwoElecsTwoCores1stDerivs(&twiceRotatingMatrix, &twiceRotatingMatrixDerivA, &twiceRotatingMatrixDerivB, &oldMatrix, &rotatedMatrix, &tmpRotatedVec, &tmpMatrix, &tmpVector, &ptrDiatomic); throw ex; } this->FreeTempMatricesRotateDiatomicTwoElecsTwoCores1stDerivs(&twiceRotatingMatrix, &twiceRotatingMatrixDerivA, &twiceRotatingMatrixDerivB, &oldMatrix, &rotatedMatrix, &tmpRotatedVec, &tmpMatrix, &tmpVector, &ptrDiatomic); /* // rotate (slow algorithm) for(int mu=0; muMalloc(twiceRotatingMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(twiceRotatingMatrixDerivA, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(twiceRotatingMatrixDerivB, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(oldMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(rotatedMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(tmpRotatedVec, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Malloc(tmpMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Malloc(tmpVector, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Malloc(ptrDiatomic, dxy*dxy); } void Mndo::FreeTempMatricesRotateDiatomicTwoElecsTwoCores1stDerivs(double*** twiceRotatingMatrix, double*** twiceRotatingMatrixDerivA, double*** twiceRotatingMatrixDerivB, double*** oldMatrix, double*** rotatedMatrix, double** tmpRotatedVec, double*** tmpMatrix, double** tmpVector, double*** ptrDiatomic) const{ MallocerFreer::GetInstance()->Free(twiceRotatingMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(twiceRotatingMatrixDerivA, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(twiceRotatingMatrixDerivB, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(oldMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(rotatedMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(tmpRotatedVec, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Free(tmpMatrix, dxy*dxy, dxy*dxy); MallocerFreer::GetInstance()->Free(tmpVector, dxy*dxy*dxy*dxy); MallocerFreer::GetInstance()->Free(ptrDiatomic, dxy*dxy); } // Rotate 6-dimensional matrix from diatomic frame to space frame // Note tha in this method d-orbitals can not be treatable. void Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame( double****** matrix, double const* const* const* const* diatomicTwoElecsTwoCores, double const* const* const* const* const* diatomicTwoElecsTwoCores1stDerivatives, double const* const* rotatingMatrix, double const* const* const* rotMat1stDerivatives, double const* const* const* const* rotMat2ndDerivatives) const{ double oldMatrix[dxy][dxy][dxy][dxy][CartesianType_end][CartesianType_end]; for(int mu=s; muMalloc(&tempIJK, numberTerms); MallocerFreer::GetInstance()->Malloc(&tempIJ, numberTerms); MallocerFreer::GetInstance()->Malloc(&tempI, numberTerms); try{ for(int mu=s; muInitialize(tempI, numberTerms); for(int j=s; jInitialize(tempIJ, numberTerms); for(int k=s; kInitialize(tempIJK, numberTerms); for(int l=s; lFree(&tempIJK, numberTerms); MallocerFreer::GetInstance()->Free(&tempIJ, numberTerms); MallocerFreer::GetInstance()->Free(&tempI, numberTerms); throw ex; } MallocerFreer::GetInstance()->Free(&tempIJK, numberTerms); MallocerFreer::GetInstance()->Free(&tempIJ, numberTerms); MallocerFreer::GetInstance()->Free(&tempI, numberTerms); /* // rotate (slow algorithm shown later) for(int mu=s; mumolecule->GetDistanceAtoms(atomA, atomB); } else if(atomA.GetAtomType() != EPC && atomB.GetAtomType() == EPC){ rAB = this->molecule->GetDistanceAtomEpc(atomA, atomB); } else if(atomA.GetAtomType() == EPC && atomB.GetAtomType() != EPC){ rAB = this->molecule->GetDistanceAtomEpc(atomB, atomA); } else{ stringstream ss; ss << this->errorMessageGetNddoRepulsionIntegralBadAtomTypes; ss << this->errorMessageAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << this->errorMessageAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; throw MolDSException(ss.str()); } if(mu == s && nu == s && lambda == s && sigma == s){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); } // (29) in [DT_1977] else if(mu == s && nu == s && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qxx, rAB); value = temp1 + temp2; } else if(mu == s && nu == s && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qyy, rAB); value = temp1 + temp2; } // (30) in [DT_1977] else if(mu == s && nu == s && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qzz, rAB); value = temp1 + temp2; } // (31) in [DT_1977] else if(mu == px && nu == px && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, sQ, rAB); value = temp1 + temp2; } else if(mu == py && nu == py && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, sQ, rAB); value = temp1 + temp2; } // (32) in [DT_1977] else if(mu == pz && nu == pz && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, sQ, rAB); value = temp1 + temp2; } // (33) in [DT_1977] else if(mu == px && nu == px && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qxx, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, Qxx, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == py && nu == py && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qyy, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, Qyy, rAB); value = temp1 + temp2 + temp3 + temp4; } // (34) in [DT_1977] else if(mu == px && nu == px && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qyy, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, Qyy, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == py && nu == py && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qxx, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, Qxx, rAB); value = temp1 + temp2 + temp3 + temp4; } // (35) in [DT_1977] else if(mu == px && nu == px && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qzz, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, Qzz, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == py && nu == py && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qzz, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, Qzz, rAB); value = temp1 + temp2 + temp3 + temp4; } // (36) in [DT_1977] else if(mu == pz && nu == pz && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qxx, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, Qxx, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == pz && nu == pz && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qyy, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, Qyy, rAB); value = temp1 + temp2 + temp3 + temp4; } // (37) in [DT_1977] else if(mu == pz && nu == pz && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, Qzz, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, Qzz, rAB); value = temp1 + temp2 + temp3 + temp4; } // (38) in [DT_1977] else if(mu == s && nu == pz && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, sQ, rAB); value = temp1; } else if(mu == pz && nu == s && lambda == s && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } // (39) in [DT_1977] else if(mu == s && nu == pz && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, Qxx, rAB); value = temp1 + temp2; } else if(mu == pz && nu == s && lambda == px && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == s && nu == pz && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, Qyy, rAB); value = temp1 + temp2; } else if(mu == pz && nu == s && lambda == py && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } // (40) in [DT_1977] else if(mu == s && nu == pz && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, Qzz, rAB); value = temp1 + temp2; } else if(mu == pz && nu == s && lambda == pz && sigma == pz){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } // (41) in [DT_1977] else if(mu == s && nu == s && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, muz, rAB); value = temp1; } else if(mu == s && nu == s && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } // (42) in [DT_1977] else if(mu == px && nu == px && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, muz, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, muz, rAB); value = temp1 + temp2; } else if(mu == px && nu == px && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == py && nu == py && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, muz, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyy, muz, rAB); value = temp1 + temp2; } else if(mu == py && nu == py && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } // (43) in [DT_1977] else if(mu == pz && nu == pz && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, sQ, muz, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qzz, muz, rAB); value = temp1 + temp2; } else if(mu == pz && nu == pz && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } // (44) in [DT_1977] else if(mu == s && nu == px && lambda == s && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, mux, mux, rAB); value = temp1; } else if(mu == px && nu == s && lambda == s && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == s && nu == px && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == px && nu == s && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } else if(mu == s && nu == py && lambda == s && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muy, muy, rAB); value = temp1; } else if(mu == py && nu == s && lambda == s && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == s && nu == py && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == py && nu == s && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } // (45) in [DT_1977] else if(mu == s && nu == pz && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, muz, rAB); value = temp1; } else if(mu == pz && nu == s && lambda == s && sigma == pz){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == s && nu == pz && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == pz && nu == s && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } // (46) in [DT_1977] else if(mu == s && nu == px && lambda == px && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, mux, Qxz, rAB); value = temp1; } else if(mu == px && nu == s && lambda == px && sigma == pz){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == s && nu == px && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == px && nu == s && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } else if(mu == s && nu == py && lambda == py && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muy, Qyz, rAB); value = temp1; } else if(mu == py && nu == s && lambda == py && sigma == pz){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == s && nu == py && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == py && nu == s && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } // (47) in [DT_1977] else if(mu == px && nu == pz && lambda == s && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxz, mux, rAB); value = temp1; } else if(mu == pz && nu == px && lambda == s && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == px && nu == pz && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == pz && nu == px && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } else if(mu == py && nu == pz && lambda == s && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyz, muy, rAB); value = temp1; } else if(mu == pz && nu == py && lambda == s && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == py && nu == pz && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == pz && nu == py && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } // (48) in [DT_1977] else if(mu == px && nu == pz && lambda == px && sigma == pz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxz, Qxz, rAB); } else if(mu == pz && nu == px && lambda == px && sigma == pz){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == px && nu == pz && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == pz && nu == px && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } else if(mu == py && nu == pz && lambda == py && sigma == pz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qyz, Qyz, rAB); } else if(mu == pz && nu == py && lambda == py && sigma == pz){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == py && nu == pz && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == pz && nu == py && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } // (49) in [DT_1977] and p19 in [MOPAC_1990] else if(mu == px && nu == py && lambda == px && sigma == py){ value = 0.5*(this->GetNddoRepulsionIntegral(atomA, mu, mu, atomB, mu, mu) -this->GetNddoRepulsionIntegral(atomA, mu, mu, atomB, nu, nu)); } else if(mu == py && nu == px && lambda == px && sigma == py){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, lambda, sigma); } else if(mu == px && nu == py && lambda == py && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, mu, nu, atomB, sigma, lambda); } else if(mu == py && nu == px && lambda == py && sigma == px){ value = this->GetNddoRepulsionIntegral(atomA, nu, mu, atomB, sigma, lambda); } // d-orbitals else if(mu == dxy || mu == dyz || mu == dzz || mu == dzx || mu == dxxyy || nu == dxy || nu == dyz || nu == dzz || nu == dzx || nu == dxxyy || lambda == dxy || lambda == dyz || lambda == dzz || lambda == dzx || lambda == dxxyy || sigma == dxy || sigma == dyz || sigma == dzz || sigma == dzx || sigma == dxxyy){ stringstream ss; ss << this->errorMessageGetNddoRepulsionIntegral; ss << this->errorMessageAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(mu) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(nu) << endl; ss << this->errorMessageAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(lambda) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(sigma) << endl; throw MolDSException(ss.str()); } else{ value = 0.0; } return value; } // First derivative of NDDO repulsion integral. // This derivation is related to the coordinate of atomA // See Apendix in [DT_1977] // Orbital mu and nu belong atom A, // orbital lambda and sigma belong atomB. double Mndo::GetNddoRepulsionIntegral1stDerivative( const Atom& atomA, OrbitalType mu, OrbitalType nu, const Atom& atomB, OrbitalType lambda, OrbitalType sigma, CartesianType axisA) const{ double value = 0.0; double rAB = this->molecule->GetDistanceAtoms(atomA, atomB); double drABDa = (atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA])/rAB; // (28) in [DT_1977] if(mu == s && nu == s && lambda == s && sigma == s){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); value *= drABDa; } // (29) in [DT_1977] else if(mu == s && nu == s && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == s && nu == s && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); value = temp1 + temp2; value *= drABDa; } // (30) in [DT_1977] else if(mu == s && nu == s && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); value = temp1 + temp2; value *= drABDa; } // (31) in [DT_1977] else if(mu == px && nu == px && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == py && nu == py && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); value = temp1 + temp2; value *= drABDa; } // (32) in [DT_1977] else if(mu == pz && nu == pz && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); value = temp1 + temp2; value *= drABDa; } // (33) in [DT_1977] else if(mu == px && nu == px && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qxx, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } else if(mu == py && nu == py && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, Qyy, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } // (34) in [DT_1977] else if(mu == px && nu == px && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qyy, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } else if(mu == py && nu == py && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, Qxx, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } // (35) in [DT_1977] else if(mu == px && nu == px && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qzz, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } else if(mu == py && nu == py && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, Qzz, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } // (36) in [DT_1977] else if(mu == pz && nu == pz && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, Qxx, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } else if(mu == pz && nu == pz && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, Qyy, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } // (37) in [DT_1977] else if(mu == pz && nu == pz && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); double temp3 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); double temp4 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, Qzz, rAB); value = temp1 + temp2 + temp3 + temp4; value *= drABDa; } // (38) in [DT_1977] else if(mu == s && nu == pz && lambda == s && sigma == s){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); value = temp1; value *= drABDa; } else if(mu == pz && nu == s && lambda == s && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } // (39) in [DT_1977] else if(mu == s && nu == pz && lambda == px && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qxx, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == pz && nu == s && lambda == px && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == s && nu == pz && lambda == py && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qyy, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == pz && nu == s && lambda == py && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } // (40) in [DT_1977] else if(mu == s && nu == pz && lambda == pz && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qzz, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == pz && nu == s && lambda == pz && sigma == pz){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } // (41) in [DT_1977] else if(mu == s && nu == s && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); value = temp1; value *= drABDa; } else if(mu == s && nu == s && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } // (42) in [DT_1977] else if(mu == px && nu == px && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, muz, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == px && nu == px && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == py && nu == py && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, muz, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == py && nu == py && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } // (43) in [DT_1977] else if(mu == pz && nu == pz && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); double temp2 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, muz, rAB); value = temp1 + temp2; value *= drABDa; } else if(mu == pz && nu == pz && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } // (44) in [DT_1977] else if(mu == s && nu == px && lambda == s && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, mux, mux, rAB); value = temp1; value *= drABDa; } else if(mu == px && nu == s && lambda == s && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == s && nu == px && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == px && nu == s && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } else if(mu == s && nu == py && lambda == s && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muy, muy, rAB); value = temp1; value *= drABDa; } else if(mu == py && nu == s && lambda == s && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == s && nu == py && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == py && nu == s && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } // (45) in [DT_1977] else if(mu == s && nu == pz && lambda == s && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, muz, rAB); value = temp1; value *= drABDa; } else if(mu == pz && nu == s && lambda == s && sigma == pz){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == s && nu == pz && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == pz && nu == s && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } // (46) in [DT_1977] else if(mu == s && nu == px && lambda == px && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, mux, Qxz, rAB); value = temp1; value *= drABDa; } else if(mu == px && nu == s && lambda == px && sigma == pz){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == s && nu == px && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == px && nu == s && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } else if(mu == s && nu == py && lambda == py && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muy, Qyz, rAB); value = temp1; value *= drABDa; } else if(mu == py && nu == s && lambda == py && sigma == pz){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == s && nu == py && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == py && nu == s && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } // (47) in [DT_1977] else if(mu == px && nu == pz && lambda == s && sigma == px){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxz, mux, rAB); value = temp1; value *= drABDa; } else if(mu == pz && nu == px && lambda == s && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == px && nu == pz && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == pz && nu == px && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } else if(mu == py && nu == pz && lambda == s && sigma == py){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyz, muy, rAB); value = temp1; value *= drABDa; } else if(mu == pz && nu == py && lambda == s && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == py && nu == pz && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == pz && nu == py && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } // (48) in [DT_1977] else if(mu == px && nu == pz && lambda == px && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxz, Qxz, rAB); value = temp1; value *= drABDa; } else if(mu == pz && nu == px && lambda == px && sigma == pz){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == px && nu == pz && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == pz && nu == px && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } else if(mu == py && nu == pz && lambda == py && sigma == pz){ double temp1 = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyz, Qyz, rAB); value = temp1; value *= drABDa; } else if(mu == pz && nu == py && lambda == py && sigma == pz){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == py && nu == pz && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == pz && nu == py && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } // (49) in [DT_1977] and p19 in [MOPAC_1990] else if(mu == px && nu == py && lambda == px && sigma == py){ value = 0.5*(this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, mu, atomB, mu, mu, axisA) -this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, mu, atomB, nu, nu, axisA)); } else if(mu == py && nu == px && lambda == px && sigma == py){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA); } else if(mu == px && nu == py && lambda == py && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA); } else if(mu == py && nu == px && lambda == py && sigma == px){ value = this->GetNddoRepulsionIntegral1stDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA); } // d-orbitals else if(mu == dxy || mu == dyz || mu == dzz || mu == dzx || mu == dxxyy || nu == dxy || nu == dyz || nu == dzz || nu == dzx || nu == dxxyy || lambda == dxy || lambda == dyz || lambda == dzz || lambda == dzx || lambda == dxxyy || sigma == dxy || sigma == dyz || sigma == dzz || sigma == dzx || sigma == dxxyy){ stringstream ss; ss << this->errorMessageGetNddoRepulsionIntegral1stDerivative; ss << this->errorMessageAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(mu) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(nu) << endl; ss << this->errorMessageAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(lambda) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(sigma) << endl; throw MolDSException(ss.str()); } else{ value = 0.0; } return value; } // Second derivative of NDDO repulsion integral. // Both derivation are related to the coordinate of atomA // See Apendix in [DT_1977] // Orbital mu and nu belong atom A, // orbital lambda and sigma belong atomB. double Mndo::GetNddoRepulsionIntegral2ndDerivative( const Atom& atomA, OrbitalType mu, OrbitalType nu, const Atom& atomB, OrbitalType lambda, OrbitalType sigma, CartesianType axisA1, CartesianType axisA2) const{ double value = 0.0; double rAB = this->molecule->GetDistanceAtoms(atomA, atomB); double cartesian[CartesianType_end] = {atomA.GetXyz()[XAxis] - atomB.GetXyz()[XAxis], atomA.GetXyz()[YAxis] - atomB.GetXyz()[YAxis], atomA.GetXyz()[ZAxis] - atomB.GetXyz()[ZAxis]}; double deriv1st=0.0; // first derivative of semi empirical multipole interaction double deriv2nd=0.0; // second derivative of semi empirical multipole interaction // (28) in [DT_1977] if(mu == s && nu == s && lambda == s && sigma == s){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); value = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); } // (29) in [DT_1977] else if(mu == s && nu == s && lambda == px && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qxx, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == s && nu == s && lambda == py && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qyy, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } // (30) in [DT_1977] else if(mu == s && nu == s && lambda == pz && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qzz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } // (31) in [DT_1977] else if(mu == px && nu == px && lambda == s && sigma == s){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, sQ, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == py && nu == py && lambda == s && sigma == s){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, sQ, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } // (32) in [DT_1977] else if(mu == pz && nu == pz && lambda == s && sigma == s){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, sQ, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } // (33) in [DT_1977] else if(mu == px && nu == px && lambda == px && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qxx, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, Qxx, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == py && nu == py && lambda == py && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qyy, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, Qyy, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } // (34) in [DT_1977] else if(mu == px && nu == px && lambda == py && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qyy, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, Qyy, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == py && nu == py && lambda == px && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qxx, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, Qxx, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } // (35) in [DT_1977] else if(mu == px && nu == px && lambda == pz && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qzz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, Qzz, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == py && nu == py && lambda == pz && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qzz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, Qzz, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } // (36) in [DT_1977] else if(mu == pz && nu == pz && lambda == px && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qxx, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, Qxx, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } else if(mu == pz && nu == pz && lambda == py && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qyy, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, Qyy, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } // (37) in [DT_1977] else if(mu == pz && nu == pz && lambda == pz && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, Qzz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, sQ, rAB); double temp3 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, Qzz, rAB); double temp4 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2 + temp3 + temp4; } // (38) in [DT_1977] else if(mu == s && nu == pz && lambda == s && sigma == s){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == pz && nu == s && lambda == s && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } // (39) in [DT_1977] else if(mu == s && nu == pz && lambda == px && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qxx, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, Qxx, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == pz && nu == s && lambda == px && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == s && nu == pz && lambda == py && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qyy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, Qyy, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == pz && nu == s && lambda == py && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } // (40) in [DT_1977] else if(mu == s && nu == pz && lambda == pz && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, sQ, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, sQ, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qzz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, Qzz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == pz && nu == s && lambda == pz && sigma == pz){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } // (41) in [DT_1977] else if(mu == s && nu == s && lambda == s && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, muz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == s && nu == s && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } // (42) in [DT_1977] else if(mu == px && nu == px && lambda == s && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, muz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, muz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == px && nu == px && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == py && nu == py && lambda == s && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, muz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyy, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyy, muz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == py && nu == py && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } // (43) in [DT_1977] else if(mu == pz && nu == pz && lambda == s && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, sQ, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, sQ, muz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qzz, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qzz, muz, rAB); double temp2 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1 + temp2; } else if(mu == pz && nu == pz && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } // (44) in [DT_1977] else if(mu == s && nu == px && lambda == s && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, mux, mux, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, mux, mux, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == px && nu == s && lambda == s && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == s && nu == px && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == px && nu == s && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == s && nu == py && lambda == s && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muy, muy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muy, muy, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == py && nu == s && lambda == s && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == s && nu == py && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == py && nu == s && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } // (45) in [DT_1977] else if(mu == s && nu == pz && lambda == s && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, muz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, muz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == pz && nu == s && lambda == s && sigma == pz){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == s && nu == pz && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == pz && nu == s && lambda == pz && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } // (46) in [DT_1977] else if(mu == s && nu == px && lambda == px && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, mux, Qxz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, mux, Qxz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == px && nu == s && lambda == px && sigma == pz){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == s && nu == px && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == px && nu == s && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == s && nu == py && lambda == py && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muy, Qyz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muy, Qyz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == py && nu == s && lambda == py && sigma == pz){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == s && nu == py && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == py && nu == s && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } // (47) in [DT_1977] else if(mu == px && nu == pz && lambda == s && sigma == px){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxz, mux, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxz, mux, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == pz && nu == px && lambda == s && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == px && nu == pz && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == pz && nu == px && lambda == px && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == py && nu == pz && lambda == s && sigma == py){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyz, muy, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyz, muy, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == pz && nu == py && lambda == s && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == py && nu == pz && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == pz && nu == py && lambda == py && sigma == s){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } // (48) in [DT_1977] else if(mu == px && nu == pz && lambda == px && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxz, Qxz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxz, Qxz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == pz && nu == px && lambda == px && sigma == pz){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == px && nu == pz && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == pz && nu == px && lambda == pz && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == py && nu == pz && lambda == py && sigma == pz){ deriv1st = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qyz, Qyz, rAB); deriv2nd = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qyz, Qyz, rAB); double temp1 = this->Get2ndDerivativeElementFromDistanceDerivatives(deriv1st, deriv2nd, axisA1, axisA2, cartesian, rAB); value = temp1; } else if(mu == pz && nu == py && lambda == py && sigma == pz){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == py && nu == pz && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == pz && nu == py && lambda == pz && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } // (49) in [DT_1977] and p19 in [MOPAC_1990] else if(mu == px && nu == py && lambda == px && sigma == py){ value = 0.5*(this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, mu, atomB, mu, mu, axisA1, axisA2) -this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, mu, atomB, nu, nu, axisA1, axisA2)); } else if(mu == py && nu == px && lambda == px && sigma == py){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, lambda, sigma, axisA1, axisA2); } else if(mu == px && nu == py && lambda == py && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, mu, nu, atomB, sigma, lambda, axisA1, axisA2); } else if(mu == py && nu == px && lambda == py && sigma == px){ value = this->GetNddoRepulsionIntegral2ndDerivative( atomA, nu, mu, atomB, sigma, lambda, axisA1, axisA2); } // d-orbitals else if(mu == dxy || mu == dyz || mu == dzz || mu == dzx || mu == dxxyy || nu == dxy || nu == dyz || nu == dzz || nu == dzx || nu == dxxyy || lambda == dxy || lambda == dyz || lambda == dzz || lambda == dzx || lambda == dxxyy || sigma == dxy || sigma == dyz || sigma == dzz || sigma == dzx || sigma == dxxyy){ stringstream ss; ss << this->errorMessageGetNddoRepulsionIntegral2ndDerivative; ss << this->errorMessageAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(mu) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(nu) << endl; ss << this->errorMessageAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(lambda) << endl; ss << "\t" << this->errorMessageOrbitalType << OrbitalTypeStr(sigma) << endl; throw MolDSException(ss.str()); } else{ value = 0.0; } return value; } double Mndo::GetSemiEmpiricalMultipoleInteraction(const Atom& atomA, const Atom& atomB, MultipoleType multipoleA, MultipoleType multipoleB, double rAB) const{ double value = 0.0; double DA = atomA.GetNddoDerivedParameterD(this->theory, multipoleA); double DB = atomB.GetNddoDerivedParameterD(this->theory, multipoleB); double rhoA = 0.0; double rhoB = 0.0; if(atomA.GetAtomType() != EPC && atomB.GetAtomType() != EPC){ rhoA = atomA.GetNddoDerivedParameterRho(this->theory, multipoleA); rhoB = atomB.GetNddoDerivedParameterRho(this->theory, multipoleB); } else if(atomA.GetAtomType() != EPC && atomB.GetAtomType() == EPC){ rhoA = 0.0; rhoB = 0.0; } else if(atomA.GetAtomType() == EPC && atomB.GetAtomType() != EPC){ rhoA = 0.0; rhoB = 0.0; } else{ stringstream ss; ss << this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes; ss << this->errorMessageAtomA << AtomTypeStr(atomA.GetAtomType()) << endl; ss << this->errorMessageAtomB << AtomTypeStr(atomB.GetAtomType()) << endl; throw MolDSException(ss.str()); } double a = rhoA + rhoB; // Eq. (52) in [DT_1977] if(multipoleA == sQ && multipoleB == sQ){ value = 1.0/sqrt(rAB*rAB + a*a); } // Eq. (53) in [DT_1977] else if(multipoleA == sQ && multipoleB == muz){ double temp1 = ((rAB+DB)*(rAB+DB)) + (a*a); double temp2 = ((rAB-DB)*(rAB-DB)) + (a*a); value = 1.0/sqrt(temp1)/2.0 - 1.0/sqrt(temp2)/2.0; } else if(multipoleA == muz && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (54) in [DT_1977] else if(multipoleA == sQ && multipoleB == Qxx){ double temp1 = (rAB*rAB) + (4.0*DB*DB) + (a*a); double temp2 = (rAB*rAB) + (a*a); value = 1.0/sqrt(temp1)/2.0 - 1.0/sqrt(temp2)/2.0; } else if(multipoleA == Qxx && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); } else if(multipoleA == sQ && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, multipoleA, Qxx, rAB); } else if(multipoleA == Qyy && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (55) in [DT_1977] else if(multipoleA == sQ && multipoleB == Qzz){ double temp1 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (a*a); double temp2 = (rAB*rAB) + (a*a); double temp3 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (a*a); value = 1.0/sqrt(temp1)/4.0 - 1.0/sqrt(temp2)/2.0 + 1.0/sqrt(temp3)/4.0; } else if(multipoleA == Qzz && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (56) in [DT_1977] else if(multipoleA == mux && multipoleB == mux){ double temp1 = (rAB*rAB) + ((DA-DB)*(DA-DB)) + (a*a); double temp2 = (rAB*rAB) + ((DA+DB)*(DA+DB)) + (a*a); value = 1.0/sqrt(temp1)/2.0 - 1.0/sqrt(temp2)/2.0; } else if(multipoleA == muy && multipoleB == muy){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, mux, mux, rAB); } // Eq. (57) in [DT_1977] else if(multipoleA == muz && multipoleB == muz){ double temp1 = ((rAB+DA-DB)*(rAB+DA-DB)) + (a*a); double temp2 = ((rAB+DA+DB)*(rAB+DA+DB)) + (a*a); double temp3 = ((rAB-DA-DB)*(rAB-DA-DB)) + (a*a); double temp4 = ((rAB-DA+DB)*(rAB-DA+DB)) + (a*a); value = 1.0/sqrt(temp1)/4.0 - 1.0/sqrt(temp2)/4.0 -1.0/sqrt(temp3)/4.0 + 1.0/sqrt(temp4)/4.0; } // Eq. (58) in [DT_1977] else if(multipoleA == mux && multipoleB == Qxz){ double temp1 = ((rAB-DB)*(rAB-DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp2 = ((rAB-DB)*(rAB-DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp3 = ((rAB+DB)*(rAB+DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp4 = ((rAB+DB)*(rAB+DB)) + ((DA+DB)*(DA+DB)) + (a*a); value =-1.0/sqrt(temp1)/4.0 + 1.0/sqrt(temp2)/4.0 +1.0/sqrt(temp3)/4.0 - 1.0/sqrt(temp4)/4.0; } else if(multipoleA == Qxz && multipoleB == mux){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } else if(multipoleA == muy && multipoleB == Qyz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, mux, Qxz, rAB); } else if(multipoleA == Qyz && multipoleB == muy){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (59) in [DT_1977] else if(multipoleA == muz && multipoleB == Qxx){ double temp1 = ((rAB+DA)*(rAB+DA)) + (4.0*DB*DB) + (a*a); double temp2 = ((rAB-DA)*(rAB-DA)) + (4.0*DB*DB) + (a*a); double temp3 = ((rAB+DA)*(rAB+DA)) + (a*a); double temp4 = ((rAB-DA)*(rAB-DA)) + (a*a); value =-1.0/sqrt(temp1)/4.0 + 1.0/sqrt(temp2)/4.0 +1.0/sqrt(temp3)/4.0 - 1.0/sqrt(temp4)/4.0; } else if(multipoleA == Qxx && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } else if(multipoleA == muz && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, muz, Qxx, rAB); } else if(multipoleA == Qyy && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (60) in [DT_1977] else if(multipoleA == muz && multipoleB == Qzz){ double temp1 = ((rAB+DA-2.0*DB)*(rAB+DA-2.0*DB)) + (a*a); double temp2 = ((rAB-DA-2.0*DB)*(rAB-DA-2.0*DB)) + (a*a); double temp3 = ((rAB+DA+2.0*DB)*(rAB+DA+2.0*DB)) + (a*a); double temp4 = ((rAB-DA+2.0*DB)*(rAB-DA+2.0*DB)) + (a*a); double temp5 = ((rAB+DA)*(rAB+DA)) + (a*a); double temp6 = ((rAB-DA)*(rAB-DA)) + (a*a); value =-1.0/sqrt(temp1)/8.0 + 1.0/sqrt(temp2)/8.0 -1.0/sqrt(temp3)/8.0 + 1.0/sqrt(temp4)/8.0 +1.0/sqrt(temp5)/4.0 - 1.0/sqrt(temp6)/4.0; } else if(multipoleA == Qzz && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (61) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qxx){ double temp1 = (rAB*rAB) + 4.0*((DA-DB)*(DA-DB)) + (a*a); double temp2 = (rAB*rAB) + 4.0*((DA+DB)*(DA+DB)) + (a*a); double temp3 = (rAB*rAB) + (4.0*DA*DA) + (a*a); double temp4 = (rAB*rAB) + (4.0*DB*DB) + (a*a); double temp5 = (rAB*rAB) + (a*a); value = 1.0/sqrt(temp1)/8.0 + 1.0/sqrt(temp2)/8.0 -1.0/sqrt(temp3)/4.0 - 1.0/sqrt(temp4)/4.0 +1.0/sqrt(temp5)/4.0; } else if(multipoleA == Qyy && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, Qxx, rAB); } // Eq. (62) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qyy){ double temp1 = (rAB*rAB) + (4.0*DA*DA) + (4.0*DB*DB)+ (a*a); double temp2 = (rAB*rAB) + (4.0*DA*DA) + (a*a); double temp3 = (rAB*rAB) + (4.0*DB*DB) + (a*a); double temp4 = (rAB*rAB) + (a*a); value = 1.0/sqrt(temp1)/4.0 - 1.0/sqrt(temp2)/4.0 -1.0/sqrt(temp3)/4.0 + 1.0/sqrt(temp4)/4.0; } else if(multipoleA == Qyy && multipoleB == Qxx){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (63) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qzz){ double temp1 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (4.0*DA*DA) + (a*a); double temp2 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (4.0*DA*DA) + (a*a); double temp3 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (a*a); double temp4 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (a*a); double temp5 = (rAB*rAB) + (4.0*DA*DA) + (a*a); double temp6 = (rAB*rAB) + (a*a); value = 1.0/sqrt(temp1)/8.0 + 1.0/sqrt(temp2)/8.0 -1.0/sqrt(temp3)/8.0 - 1.0/sqrt(temp4)/8.0 -1.0/sqrt(temp5)/4.0 + 1.0/sqrt(temp6)/4.0; } else if(multipoleA == Qzz && multipoleB == Qxx){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); } else if(multipoleA == Qyy && multipoleB == Qzz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxx, multipoleB, rAB); } else if(multipoleA == Qzz && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (64) in [DT_1977] else if(multipoleA == Qzz && multipoleB == Qzz){ double temp1 = ((rAB+2.0*DA-2.0*DB)*(rAB+2.0*DA-2.0*DB)) + (a*a); double temp2 = ((rAB+2.0*DA+2.0*DB)*(rAB+2.0*DA+2.0*DB)) + (a*a); double temp3 = ((rAB-2.0*DA-2.0*DB)*(rAB-2.0*DA-2.0*DB)) + (a*a); double temp4 = ((rAB-2.0*DA+2.0*DB)*(rAB-2.0*DA+2.0*DB)) + (a*a); double temp5 = ((rAB+2.0*DA)*(rAB+2.0*DA)) + (a*a); double temp6 = ((rAB-2.0*DA)*(rAB-2.0*DA)) + (a*a); double temp7 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (a*a); double temp8 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (a*a); double temp9 = (rAB*rAB) + (a*a); value = 1.0/sqrt(temp1)/16.0 + 1.0/sqrt(temp2)/16.0 +1.0/sqrt(temp3)/16.0 + 1.0/sqrt(temp4)/16.0 -1.0/sqrt(temp5)/8.0 - 1.0/sqrt(temp6)/8.0 -1.0/sqrt(temp7)/8.0 - 1.0/sqrt(temp8)/8.0 +1.0/sqrt(temp9)/4.0; } // Eq. (65) in [DT_1977] else if(multipoleA == Qxz && multipoleB == Qxz){ double temp1 = ((rAB+DA-DB)*(rAB+DA-DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp2 = ((rAB+DA-DB)*(rAB+DA-DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp3 = ((rAB+DA+DB)*(rAB+DA+DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp4 = ((rAB+DA+DB)*(rAB+DA+DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp5 = ((rAB-DA-DB)*(rAB-DA-DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp6 = ((rAB-DA-DB)*(rAB-DA-DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp7 = ((rAB-DA+DB)*(rAB-DA+DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp8 = ((rAB-DA+DB)*(rAB-DA+DB)) + ((DA+DB)*(DA+DB)) + (a*a); value = 1.0/sqrt(temp1)/8.0 - 1.0/sqrt(temp2)/8.0 -1.0/sqrt(temp3)/8.0 + 1.0/sqrt(temp4)/8.0 -1.0/sqrt(temp5)/8.0 + 1.0/sqrt(temp6)/8.0 +1.0/sqrt(temp7)/8.0 - 1.0/sqrt(temp8)/8.0; } else if(multipoleA == Qyz && multipoleB == Qyz){ value = this->GetSemiEmpiricalMultipoleInteraction(atomA, atomB, Qxz, Qxz, rAB); } // Eq. (66) in [DT_1977] else if(multipoleA == Qxy && multipoleB == Qxy){ double temp1 = (rAB*rAB) + 2.0*((DA-DB)*(DA-DB)) + (a*a); double temp2 = (rAB*rAB) + 2.0*((DA+DB)*(DA+DB)) + (a*a); double temp3 = (rAB*rAB) + 2.0*(DA*DA) + 2.0*(DB*DB) + (a*a); value = 1.0/sqrt(temp1)/4.0 + 1.0/sqrt(temp2)/4.0 -1.0/sqrt(temp3)/2.0; } else{ stringstream ss; ss << this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles; ss << this->errorMessageMultipoleA << MultipoleTypeStr(multipoleA) << endl; ss << this->errorMessageMultipoleB << MultipoleTypeStr(multipoleB) << endl; throw MolDSException(ss.str()); } return value; } // First derivative of semiempirical multipole-multipole interactions. // This derivativ is related to the nuclear distance rAB. // See Apendix in [DT_1977] double Mndo::GetSemiEmpiricalMultipoleInteraction1stDerivative(const Atom& atomA, const Atom& atomB, MultipoleType multipoleA, MultipoleType multipoleB, double rAB) const{ double value = 0.0; double DA = atomA.GetNddoDerivedParameterD(this->theory, multipoleA); double DB = atomB.GetNddoDerivedParameterD(this->theory, multipoleB); double rhoA = atomA.GetNddoDerivedParameterRho(this->theory, multipoleA); double rhoB = atomB.GetNddoDerivedParameterRho(this->theory, multipoleB); double a = rhoA + rhoB; // Eq. (52) in [DT_1977] if(multipoleA == sQ && multipoleB == sQ){ value = -1.0*rAB/((rAB*rAB + a*a)*sqrt(rAB*rAB + a*a)); } // Eq. (53) in [DT_1977] else if(multipoleA == sQ && multipoleB == muz){ double temp1 = ((rAB+DB)*(rAB+DB)) + (a*a); double temp2 = ((rAB-DB)*(rAB-DB)) + (a*a); value = (rAB+DB)/(temp1*sqrt(temp1))/2.0 -(rAB-DB)/(temp2*sqrt(temp2))/2.0; value *= -1.0; } else if(multipoleA == muz && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (54) in [DT_1977] else if(multipoleA == sQ && multipoleB == Qxx){ double temp1 = (rAB*rAB) + (4.0*DB*DB) + (a*a); double temp2 = (rAB*rAB) + (a*a); value = rAB/(temp1*sqrt(temp1))/2.0 -rAB/(temp2*sqrt(temp2))/2.0; value *= -1.0; } else if(multipoleA == Qxx && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } else if(multipoleA == sQ && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, multipoleA, Qxx, rAB); } else if(multipoleA == Qyy && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (55) in [DT_1977] else if(multipoleA == sQ && multipoleB == Qzz){ double temp1 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (a*a); double temp2 = (rAB*rAB) + (a*a); double temp3 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (a*a); value = (rAB+2.0*DB)/(temp1*sqrt(temp1))/4.0 -(rAB)/(temp2*sqrt(temp2))/2.0 +(rAB-2.0*DB)/(temp3*sqrt(temp3))/4.0; value *= -1.0; } else if(multipoleA == Qzz && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (56) in [DT_1977] else if(multipoleA == mux && multipoleB == mux){ double temp1 = (rAB*rAB) + ((DA-DB)*(DA-DB)) + (a*a); double temp2 = (rAB*rAB) + ((DA+DB)*(DA+DB)) + (a*a); value = (rAB)/(temp1*sqrt(temp1))/2.0 -(rAB)/(temp2*sqrt(temp2))/2.0; value *= -1.0; } else if(multipoleA == muy && multipoleB == muy){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, mux, mux, rAB); } // Eq. (57) in [DT_1977] else if(multipoleA == muz && multipoleB == muz){ double temp1 = ((rAB+DA-DB)*(rAB+DA-DB)) + (a*a); double temp2 = ((rAB+DA+DB)*(rAB+DA+DB)) + (a*a); double temp3 = ((rAB-DA-DB)*(rAB-DA-DB)) + (a*a); double temp4 = ((rAB-DA+DB)*(rAB-DA+DB)) + (a*a); value = (rAB+DA-DB)/(temp1*sqrt(temp1))/4.0 -(rAB+DA+DB)/(temp2*sqrt(temp2))/4.0 -(rAB-DA-DB)/(temp3*sqrt(temp3))/4.0 +(rAB-DA+DB)/(temp4*sqrt(temp4))/4.0; value *= -1.0; } // Eq. (58) in [DT_1977] else if(multipoleA == mux && multipoleB == Qxz){ double temp1 = ((rAB-DB)*(rAB-DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp2 = ((rAB-DB)*(rAB-DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp3 = ((rAB+DB)*(rAB+DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp4 = ((rAB+DB)*(rAB+DB)) + ((DA+DB)*(DA+DB)) + (a*a); value =-(rAB-DB)/(temp1*sqrt(temp1))/4.0 +(rAB-DB)/(temp2*sqrt(temp2))/4.0 +(rAB+DB)/(temp3*sqrt(temp3))/4.0 -(rAB+DB)/(temp4*sqrt(temp4))/4.0; value *= -1.0; } else if(multipoleA == Qxz && multipoleB == mux){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } else if(multipoleA == muy && multipoleB == Qyz){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, mux, Qxz, rAB); } else if(multipoleA == Qyz && multipoleB == muy){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (59) in [DT_1977] else if(multipoleA == muz && multipoleB == Qxx){ double temp1 = ((rAB+DA)*(rAB+DA)) + (4.0*DB*DB) + (a*a); double temp2 = ((rAB-DA)*(rAB-DA)) + (4.0*DB*DB) + (a*a); double temp3 = ((rAB+DA)*(rAB+DA)) + (a*a); double temp4 = ((rAB-DA)*(rAB-DA)) + (a*a); value =-(rAB+DA)/(temp1*sqrt(temp1))/4.0 +(rAB-DA)/(temp2*sqrt(temp2))/4.0 +(rAB+DA)/(temp3*sqrt(temp3))/4.0 -(rAB-DA)/(temp4*sqrt(temp4))/4.0; value *= -1.0; } else if(multipoleA == Qxx && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } else if(multipoleA == muz && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, muz, Qxx, rAB); } else if(multipoleA == Qyy && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (60) in [DT_1977] else if(multipoleA == muz && multipoleB == Qzz){ double temp1 = ((rAB+DA-2.0*DB)*(rAB+DA-2.0*DB)) + (a*a); double temp2 = ((rAB-DA-2.0*DB)*(rAB-DA-2.0*DB)) + (a*a); double temp3 = ((rAB+DA+2.0*DB)*(rAB+DA+2.0*DB)) + (a*a); double temp4 = ((rAB-DA+2.0*DB)*(rAB-DA+2.0*DB)) + (a*a); double temp5 = ((rAB+DA)*(rAB+DA)) + (a*a); double temp6 = ((rAB-DA)*(rAB-DA)) + (a*a); value =-(rAB+DA-2.0*DB)/(temp1*sqrt(temp1))/8.0 +(rAB-DA-2.0*DB)/(temp2*sqrt(temp2))/8.0 -(rAB+DA+2.0*DB)/(temp3*sqrt(temp3))/8.0 +(rAB-DA+2.0*DB)/(temp4*sqrt(temp4))/8.0 +(rAB+DA )/(temp5*sqrt(temp5))/4.0 -(rAB-DA )/(temp6*sqrt(temp6))/4.0; value *= -1.0; } else if(multipoleA == Qzz && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (61) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qxx){ double temp1 = (rAB*rAB) + 4.0*((DA-DB)*(DA-DB)) + (a*a); double temp2 = (rAB*rAB) + 4.0*((DA+DB)*(DA+DB)) + (a*a); double temp3 = (rAB*rAB) + (4.0*DA*DA) + (a*a); double temp4 = (rAB*rAB) + (4.0*DB*DB) + (a*a); double temp5 = (rAB*rAB) + (a*a); value = (rAB)/(temp1*sqrt(temp1))/8.0 +(rAB)/(temp2*sqrt(temp2))/8.0 -(rAB)/(temp3*sqrt(temp3))/4.0 -(rAB)/(temp4*sqrt(temp4))/4.0 +(rAB)/(temp5*sqrt(temp5))/4.0; value *= -1.0; } else if(multipoleA == Qyy && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, Qxx, rAB); } // Eq. (62) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qyy){ double temp1 = (rAB*rAB) + (4.0*DA*DA) + (4.0*DB*DB)+ (a*a); double temp2 = (rAB*rAB) + (4.0*DA*DA) + (a*a); double temp3 = (rAB*rAB) + (4.0*DB*DB) + (a*a); double temp4 = (rAB*rAB) + (a*a); value = (rAB)/(temp1*sqrt(temp1))/4.0 -(rAB)/(temp2*sqrt(temp2))/4.0 -(rAB)/(temp3*sqrt(temp3))/4.0 +(rAB)/(temp4*sqrt(temp4))/4.0; value *= -1.0; } else if(multipoleA == Qyy && multipoleB == Qxx){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (63) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qzz){ double temp1 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (4.0*DA*DA) + (a*a); double temp2 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (4.0*DA*DA) + (a*a); double temp3 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (a*a); double temp4 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (a*a); double temp5 = (rAB*rAB) + (4.0*DA*DA) + (a*a); double temp6 = (rAB*rAB) + (a*a); value = (rAB-2.0*DB)/(temp1*sqrt(temp1))/8.0 +(rAB+2.0*DB)/(temp2*sqrt(temp2))/8.0 -(rAB-2.0*DB)/(temp3*sqrt(temp3))/8.0 -(rAB+2.0*DB)/(temp4*sqrt(temp4))/8.0 -(rAB )/(temp5*sqrt(temp5))/4.0 +(rAB )/(temp6*sqrt(temp6))/4.0; value *= -1.0; } else if(multipoleA == Qzz && multipoleB == Qxx){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } else if(multipoleA == Qyy && multipoleB == Qzz){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxx, multipoleB, rAB); } else if(multipoleA == Qzz && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (64) in [DT_1977] else if(multipoleA == Qzz && multipoleB == Qzz){ double temp1 = ((rAB+2.0*DA-2.0*DB)*(rAB+2.0*DA-2.0*DB)) + (a*a); double temp2 = ((rAB+2.0*DA+2.0*DB)*(rAB+2.0*DA+2.0*DB)) + (a*a); double temp3 = ((rAB-2.0*DA-2.0*DB)*(rAB-2.0*DA-2.0*DB)) + (a*a); double temp4 = ((rAB-2.0*DA+2.0*DB)*(rAB-2.0*DA+2.0*DB)) + (a*a); double temp5 = ((rAB+2.0*DA)*(rAB+2.0*DA)) + (a*a); double temp6 = ((rAB-2.0*DA)*(rAB-2.0*DA)) + (a*a); double temp7 = ((rAB+2.0*DB)*(rAB+2.0*DB)) + (a*a); double temp8 = ((rAB-2.0*DB)*(rAB-2.0*DB)) + (a*a); double temp9 = (rAB*rAB) + (a*a); value = (rAB+2.0*DA-2.0*DB)/(temp1*sqrt(temp1))/16.0 +(rAB+2.0*DA+2.0*DB)/(temp2*sqrt(temp2))/16.0 +(rAB-2.0*DA-2.0*DB)/(temp3*sqrt(temp3))/16.0 +(rAB-2.0*DA+2.0*DB)/(temp4*sqrt(temp4))/16.0 -(rAB+2.0*DA)/(temp5*sqrt(temp5))/8.0 -(rAB-2.0*DA)/(temp6*sqrt(temp6))/8.0 -(rAB+2.0*DB)/(temp7*sqrt(temp7))/8.0 -(rAB-2.0*DB)/(temp8*sqrt(temp8))/8.0 +(rAB)/(temp9*sqrt(temp9))/4.0; value *= -1.0; } // Eq. (65) in [DT_1977] else if(multipoleA == Qxz && multipoleB == Qxz){ double temp1 = ((rAB+DA-DB)*(rAB+DA-DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp2 = ((rAB+DA-DB)*(rAB+DA-DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp3 = ((rAB+DA+DB)*(rAB+DA+DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp4 = ((rAB+DA+DB)*(rAB+DA+DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp5 = ((rAB-DA-DB)*(rAB-DA-DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp6 = ((rAB-DA-DB)*(rAB-DA-DB)) + ((DA+DB)*(DA+DB)) + (a*a); double temp7 = ((rAB-DA+DB)*(rAB-DA+DB)) + ((DA-DB)*(DA-DB)) + (a*a); double temp8 = ((rAB-DA+DB)*(rAB-DA+DB)) + ((DA+DB)*(DA+DB)) + (a*a); value = (rAB+DA-DB)/(temp1*sqrt(temp1))/8.0 -(rAB+DA-DB)/(temp2*sqrt(temp2))/8.0 -(rAB+DA+DB)/(temp3*sqrt(temp3))/8.0 +(rAB+DA+DB)/(temp4*sqrt(temp4))/8.0 -(rAB-DA-DB)/(temp5*sqrt(temp5))/8.0 +(rAB-DA-DB)/(temp6*sqrt(temp6))/8.0 +(rAB-DA+DB)/(temp7*sqrt(temp7))/8.0 -(rAB-DA+DB)/(temp8*sqrt(temp8))/8.0; value *= -1.0; } else if(multipoleA == Qyz && multipoleB == Qyz){ value = this->GetSemiEmpiricalMultipoleInteraction1stDerivative(atomA, atomB, Qxz, Qxz, rAB); } // Eq. (66) in [DT_1977] else if(multipoleA == Qxy && multipoleB == Qxy){ double temp1 = (rAB*rAB) + 2.0*((DA-DB)*(DA-DB)) + (a*a); double temp2 = (rAB*rAB) + 2.0*((DA+DB)*(DA+DB)) + (a*a); double temp3 = (rAB*rAB) + 2.0*(DA*DA) + 2.0*(DB*DB) + (a*a); value = (rAB)/(temp1*sqrt(temp1))/4.0 +(rAB)/(temp2*sqrt(temp2))/4.0 -(rAB)/(temp3*sqrt(temp3))/2.0; value *= -1.0; } else{ stringstream ss; ss << this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles; ss << this->errorMessageMultipoleA << MultipoleTypeStr(multipoleA) << endl; ss << this->errorMessageMultipoleB << MultipoleTypeStr(multipoleB) << endl; throw MolDSException(ss.str()); } return value; } // Second derivative of semiempirical multipole-multipole interactions. // This derivativ is related to the nuclear distance rAB. // See Apendix in [DT_1977] double Mndo::GetSemiEmpiricalMultipoleInteraction2ndDerivative(const Atom& atomA, const Atom& atomB, MultipoleType multipoleA, MultipoleType multipoleB, double rAB) const{ double value = 0.0; double DA = atomA.GetNddoDerivedParameterD(this->theory, multipoleA); double DB = atomB.GetNddoDerivedParameterD(this->theory, multipoleB); double rhoA = atomA.GetNddoDerivedParameterRho(this->theory, multipoleA); double rhoB = atomB.GetNddoDerivedParameterRho(this->theory, multipoleB); double a = rhoA + rhoB; // Eq. (52) in [DT_1977] if(multipoleA == sQ && multipoleB == sQ){ double c1 = 1.0; double f1 = (rAB*rAB); double a1 = (a*a); double af1 = a1+f1; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); } // Eq. (53) in [DT_1977] else if(multipoleA == sQ && multipoleB == muz){ double c1 = 0.5; double c2 = -0.5; double f1 = ((rAB+DB)*(rAB+DB)); double f2 = ((rAB-DB)*(rAB-DB)); double a1 = (a*a); double a2 = (a*a); double af1 = a1+f1; double af2 = a2+f2; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); } else if(multipoleA == muz && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (54) in [DT_1977] else if(multipoleA == sQ && multipoleB == Qxx){ double c1 = 0.5; double c2 = -0.5; double f1 = (rAB*rAB); double f2 = (rAB*rAB); double a1 = (4.0*DB*DB) + (a*a); double a2 = (a*a); double af1 = a1+f1; double af2 = a2+f2; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); } else if(multipoleA == Qxx && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } else if(multipoleA == sQ && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, multipoleA, Qxx, rAB); } else if(multipoleA == Qyy && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (55) in [DT_1977] else if(multipoleA == sQ && multipoleB == Qzz){ double c1 = 0.25; double c2 = -0.50; double c3 = 0.25; double f1 = ((rAB+2.0*DB)*(rAB+2.0*DB)); double f2 = (rAB*rAB); double f3 = ((rAB-2.0*DB)*(rAB-2.0*DB)); double a1 = (a*a); double a2 = (a*a); double a3 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); } else if(multipoleA == Qzz && multipoleB == sQ){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (56) in [DT_1977] else if(multipoleA == mux && multipoleB == mux){ double c1 = 0.50; double c2 = -0.50; double f1 = (rAB*rAB); double f2 = (rAB*rAB); double a1 = ((DA-DB)*(DA-DB)) + (a*a); double a2 = ((DA+DB)*(DA+DB)) + (a*a); double af1 = a1+f1; double af2 = a2+f2; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); } else if(multipoleA == muy && multipoleB == muy){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, mux, mux, rAB); } // Eq. (57) in [DT_1977] else if(multipoleA == muz && multipoleB == muz){ double c1 = 0.25; double c2 = -0.25; double c3 = -0.25; double c4 = 0.25; double f1 = ((rAB+DA-DB)*(rAB+DA-DB)); double f2 = ((rAB+DA+DB)*(rAB+DA+DB)); double f3 = ((rAB-DA-DB)*(rAB-DA-DB)); double f4 = ((rAB-DA+DB)*(rAB-DA+DB)); double a1 = (a*a); double a2 = (a*a); double a3 = (a*a); double a4 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); } // Eq. (58) in [DT_1977] else if(multipoleA == mux && multipoleB == Qxz){ double c1 = -0.25; double c2 = 0.25; double c3 = 0.25; double c4 = -0.25; double f1 = ((rAB-DB)*(rAB-DB)); double f2 = ((rAB-DB)*(rAB-DB)); double f3 = ((rAB+DB)*(rAB+DB)); double f4 = ((rAB+DB)*(rAB+DB)); double a1 = ((DA-DB)*(DA-DB)) + (a*a); double a2 = ((DA+DB)*(DA+DB)) + (a*a); double a3 = ((DA-DB)*(DA-DB)) + (a*a); double a4 = ((DA+DB)*(DA+DB)) + (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); } else if(multipoleA == Qxz && multipoleB == mux){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } else if(multipoleA == muy && multipoleB == Qyz){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, mux, Qxz, rAB); } else if(multipoleA == Qyz && multipoleB == muy){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (59) in [DT_1977] else if(multipoleA == muz && multipoleB == Qxx){ double c1 = -0.25; double c2 = 0.25; double c3 = 0.25; double c4 = -0.25; double f1 = ((rAB+DA)*(rAB+DA)); double f2 = ((rAB-DA)*(rAB-DA)); double f3 = ((rAB+DA)*(rAB+DA)); double f4 = ((rAB-DA)*(rAB-DA)); double a1 = (4.0*DB*DB) + (a*a); double a2 = (4.0*DB*DB) + (a*a); double a3 = (a*a); double a4 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); } else if(multipoleA == Qxx && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } else if(multipoleA == muz && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, muz, Qxx, rAB); } else if(multipoleA == Qyy && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (60) in [DT_1977] else if(multipoleA == muz && multipoleB == Qzz){ double c1 = -0.125; double c2 = 0.125; double c3 = -0.125; double c4 = 0.125; double c5 = 0.25; double c6 = -0.25; double f1 = ((rAB+DA-2.0*DB)*(rAB+DA-2.0*DB)); double f2 = ((rAB-DA-2.0*DB)*(rAB-DA-2.0*DB)); double f3 = ((rAB+DA+2.0*DB)*(rAB+DA+2.0*DB)); double f4 = ((rAB-DA+2.0*DB)*(rAB-DA+2.0*DB)); double f5 = ((rAB+DA)*(rAB+DA)); double f6 = ((rAB-DA)*(rAB-DA)); double a1 = (a*a); double a2 = (a*a); double a3 = (a*a); double a4 = (a*a); double a5 = (a*a); double a6 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; double af5 = a5+f5; double af6 = a6+f6; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); value += c5*(3.0*f5/(af5*af5*sqrt(af5)) - 1.0/(af5*sqrt(af5))); value += c6*(3.0*f6/(af6*af6*sqrt(af6)) - 1.0/(af6*sqrt(af6))); } else if(multipoleA == Qzz && multipoleB == muz){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); value *= -1.0; } // Eq. (61) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qxx){ double c1 = 0.125; double c2 = 0.125; double c3 = -0.25; double c4 = -0.25; double c5 = 0.25; double f1 = (rAB*rAB); double f2 = (rAB*rAB); double f3 = (rAB*rAB); double f4 = (rAB*rAB); double f5 = (rAB*rAB); double a1 = 4.0*((DA-DB)*(DA-DB)) + (a*a); double a2 = 4.0*((DA+DB)*(DA+DB)) + (a*a); double a3 = (4.0*DA*DA) + (a*a); double a4 = (4.0*DB*DB) + (a*a); double a5 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; double af5 = a5+f5; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); value += c5*(3.0*f5/(af5*af5*sqrt(af5)) - 1.0/(af5*sqrt(af5))); } else if(multipoleA == Qyy && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, Qxx, rAB); } // Eq. (62) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qyy){ double c1 = 0.25; double c2 = -0.25; double c3 = -0.25; double c4 = 0.25; double f1 = (rAB*rAB); double f2 = (rAB*rAB); double f3 = (rAB*rAB); double f4 = (rAB*rAB); double a1 = (4.0*DA*DA) + (4.0*DB*DB) + (a*a); double a2 = (4.0*DA*DA) + (a*a); double a3 = (4.0*DB*DB) + (a*a); double a4 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); } else if(multipoleA == Qyy && multipoleB == Qxx){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (63) in [DT_1977] else if(multipoleA == Qxx && multipoleB == Qzz){ double c1 = 0.125; double c2 = 0.125; double c3 = -0.125; double c4 = -0.125; double c5 = -0.25; double c6 = 0.25; double f1 = ((rAB-2.0*DB)*(rAB-2.0*DB)); double f2 = ((rAB+2.0*DB)*(rAB+2.0*DB)); double f3 = ((rAB-2.0*DB)*(rAB-2.0*DB)); double f4 = ((rAB+2.0*DB)*(rAB+2.0*DB)); double f5 = rAB*rAB; double f6 = rAB*rAB; double a1 = (4.0*DA*DA) + (a*a); double a2 = (4.0*DA*DA) + (a*a); double a3 = (a*a); double a4 = (a*a); double a5 = (4.0*DA*DA) + (a*a); double a6 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; double af5 = a5+f5; double af6 = a6+f6; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); value += c5*(3.0*f5/(af5*af5*sqrt(af5)) - 1.0/(af5*sqrt(af5))); value += c6*(3.0*f6/(af6*af6*sqrt(af6)) - 1.0/(af6*sqrt(af6))); } else if(multipoleA == Qzz && multipoleB == Qxx){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } else if(multipoleA == Qyy && multipoleB == Qzz){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxx, multipoleB, rAB); } else if(multipoleA == Qzz && multipoleB == Qyy){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomB, atomA, multipoleB, multipoleA, rAB); } // Eq. (64) in [DT_1977] else if(multipoleA == Qzz && multipoleB == Qzz){ double c1 = 0.0625; double c2 = 0.0625; double c3 = 0.0625; double c4 = 0.0625; double c5 = -0.125; double c6 = -0.125; double c7 = -0.125; double c8 = -0.125; double c9 = 0.25; double f1 = ((rAB+2.0*DA-2.0*DB)*(rAB+2.0*DA-2.0*DB)); double f2 = ((rAB+2.0*DA+2.0*DB)*(rAB+2.0*DA+2.0*DB)); double f3 = ((rAB-2.0*DA-2.0*DB)*(rAB-2.0*DA-2.0*DB)); double f4 = ((rAB-2.0*DA+2.0*DB)*(rAB-2.0*DA+2.0*DB)); double f5 = ((rAB+2.0*DA)*(rAB+2.0*DA)); double f6 = ((rAB-2.0*DA)*(rAB-2.0*DA)); double f7 = ((rAB+2.0*DB)*(rAB+2.0*DB)); double f8 = ((rAB-2.0*DB)*(rAB-2.0*DB)); double f9 = (rAB*rAB); double a1 = (a*a); double a2 = (a*a); double a3 = (a*a); double a4 = (a*a); double a5 = (a*a); double a6 = (a*a); double a7 = (a*a); double a8 = (a*a); double a9 = (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; double af5 = a5+f5; double af6 = a6+f6; double af7 = a7+f7; double af8 = a8+f8; double af9 = a9+f9; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); value += c5*(3.0*f5/(af5*af5*sqrt(af5)) - 1.0/(af5*sqrt(af5))); value += c6*(3.0*f6/(af6*af6*sqrt(af6)) - 1.0/(af6*sqrt(af6))); value += c7*(3.0*f7/(af7*af7*sqrt(af7)) - 1.0/(af7*sqrt(af7))); value += c8*(3.0*f8/(af8*af8*sqrt(af8)) - 1.0/(af8*sqrt(af8))); value += c9*(3.0*f9/(af9*af9*sqrt(af9)) - 1.0/(af9*sqrt(af9))); } // Eq. (65) in [DT_1977] else if(multipoleA == Qxz && multipoleB == Qxz){ double c1 = 0.125; double c2 = -0.125; double c3 = -0.125; double c4 = 0.125; double c5 = -0.125; double c6 = 0.125; double c7 = 0.125; double c8 = -0.125; double f1 = ((rAB+DA-DB)*(rAB+DA-DB)); double f2 = ((rAB+DA-DB)*(rAB+DA-DB)); double f3 = ((rAB+DA+DB)*(rAB+DA+DB)); double f4 = ((rAB+DA+DB)*(rAB+DA+DB)); double f5 = ((rAB-DA-DB)*(rAB-DA-DB)); double f6 = ((rAB-DA-DB)*(rAB-DA-DB)); double f7 = ((rAB-DA+DB)*(rAB-DA+DB)); double f8 = ((rAB-DA+DB)*(rAB-DA+DB)); double a1 = ((DA-DB)*(DA-DB)) + (a*a); double a2 = ((DA+DB)*(DA+DB)) + (a*a); double a3 = ((DA-DB)*(DA-DB)) + (a*a); double a4 = ((DA+DB)*(DA+DB)) + (a*a); double a5 = ((DA-DB)*(DA-DB)) + (a*a); double a6 = ((DA+DB)*(DA+DB)) + (a*a); double a7 = ((DA-DB)*(DA-DB)) + (a*a); double a8 = ((DA+DB)*(DA+DB)) + (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; double af4 = a4+f4; double af5 = a5+f5; double af6 = a6+f6; double af7 = a7+f7; double af8 = a8+f8; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); value += c4*(3.0*f4/(af4*af4*sqrt(af4)) - 1.0/(af4*sqrt(af4))); value += c5*(3.0*f5/(af5*af5*sqrt(af5)) - 1.0/(af5*sqrt(af5))); value += c6*(3.0*f6/(af6*af6*sqrt(af6)) - 1.0/(af6*sqrt(af6))); value += c7*(3.0*f7/(af7*af7*sqrt(af7)) - 1.0/(af7*sqrt(af7))); value += c8*(3.0*f8/(af8*af8*sqrt(af8)) - 1.0/(af8*sqrt(af8))); } else if(multipoleA == Qyz && multipoleB == Qyz){ value = this->GetSemiEmpiricalMultipoleInteraction2ndDerivative(atomA, atomB, Qxz, Qxz, rAB); } // Eq. (66) in [DT_1977] else if(multipoleA == Qxy && multipoleB == Qxy){ double c1 = 0.25; double c2 = 0.25; double c3 = -0.50; double f1 = (rAB*rAB); double f2 = (rAB*rAB); double f3 = (rAB*rAB); double a1 = 2.0*((DA-DB)*(DA-DB)) + (a*a); double a2 = 2.0*((DA+DB)*(DA+DB)) + (a*a); double a3 = 2.0*(DA*DA) + 2.0*(DB*DB) + (a*a); double af1 = a1+f1; double af2 = a2+f2; double af3 = a3+f3; value = c1*(3.0*f1/(af1*af1*sqrt(af1)) - 1.0/(af1*sqrt(af1))); value += c2*(3.0*f2/(af2*af2*sqrt(af2)) - 1.0/(af2*sqrt(af2))); value += c3*(3.0*f3/(af3*af3*sqrt(af3)) - 1.0/(af3*sqrt(af3))); } else{ stringstream ss; ss << this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles; ss << this->errorMessageMultipoleA << MultipoleTypeStr(multipoleA) << endl; ss << this->errorMessageMultipoleB << MultipoleTypeStr(multipoleB) << endl; throw MolDSException(ss.str()); } return value; } } molds/src/third_parties/0000755000175000017500000000000012255563414013713 5ustar mbambamolds/src/third_parties/rEnumStr/0000755000175000017500000000000012255563414015472 5ustar mbambamolds/src/third_parties/rEnumStr/rEnumStr.h0000755000175000017500000001253112255563414017427 0ustar mbamba//************************************************************************// // 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/src/Makefile0000644000175000017500000001441012255563414012512 0ustar mbamba#//************************************************************************// #// 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) 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): $(ALL_OBJ_FILES) $(CC) -o $@ $(LDFLAGS) -L$(BOOST_LIB_DIR) $(ALL_OBJ_FILES) $(LIBS) -include $(DEPFILE) .PHONY: depend depend: rm $(DEPFILE) +make $(DEPFILE) $(DEPFILE): Makefile $(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 $(EXENAME) molds/src/md/0000755000175000017500000000000012255563414011452 5ustar mbambamolds/src/md/MD.cpp0000644000175000017500000002644412255563414012470 0ustar mbamba//************************************************************************// // 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/src/md/MD.h0000644000175000017500000000556612255563414012137 0ustar mbamba//************************************************************************// // 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/src/mpi/0000755000175000017500000000000012255563413011636 5ustar mbambamolds/src/mpi/MpiProcess.cpp0000644000175000017500000001062412255563413014431 0ustar mbamba//************************************************************************// // 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"../base/Uncopyable.h" #include"../base/PrintController.h" #include"../base/MolDSException.h" #include"../base/MallocerFreer.h" #include"MpiInt.h" #include"MpiProcess.h" using namespace std; namespace MolDS_mpi{ MpiProcess* MpiProcess::mpiProcess = NULL; string MpiProcess::errorMessageCreateInstanceDuplicate = "Error in mpi::MpiProcess::CreateInstance: mpiProcess has been already created, namely duplication error.\n"; string MpiProcess::errorMessageGetInstanceNULL = "Error in mpi::MpiProcess::GetInstance: mpiProcess is NULL.\n"; MpiProcess::MpiProcess(){ } MpiProcess::MpiProcess(int argc, char *argv[]){ this->environment = new boost::mpi::environment(argc, argv); this->communicator = new boost::mpi::communicator(); this->messageLimit = INT_MAX; this->mpiConsumingTime=0.0; this->mpiConsumingTimeSend=0.0; this->mpiConsumingTimeRecv=0.0; this->mpiConsumingTimeBrodCast=0.0; this->mpiConsumingTimeAllReduce=0.0; this->SetMessages(); } MpiProcess::~MpiProcess(){ /* int rank = this->GetRank(); printf("\nrnk:%d mpiconsumingtime = %e [s]\n",rank, this->mpiConsumingTime); printf("\nrnk:%d mpiconsumingtimeSend = %e [s]\n",rank, this->mpiConsumingTimeSend); printf("\nrnk:%d mpiconsumingtimeRecv = %e [s]\n",rank, this->mpiConsumingTimeRecv); printf("\nrnk:%d mpiconsumingtimeBroadcast = %e [s]\n",rank, this->mpiConsumingTimeBrodCast); printf("\nrnk:%d mpiconsumingtimeAllReduce = %e [s]\n",rank, this->mpiConsumingTimeAllReduce); */ delete this->environment; delete this->communicator; } void MpiProcess::CreateInstance(int argc, char *argv[]){ if(mpiProcess != NULL){ std::stringstream ss; ss << errorMessageCreateInstanceDuplicate; MolDS_base::MolDSException ex(ss.str()); throw ex; } mpiProcess = new MpiProcess(argc, argv); } void MpiProcess::DeleteInstance(){ if(mpiProcess != NULL){ delete mpiProcess; } mpiProcess = NULL; } MpiProcess* MpiProcess::GetInstance(){ if(mpiProcess == NULL){ std::stringstream ss; ss << errorMessageGetInstanceNULL; MolDS_base::MolDSException ex(ss.str()); throw ex; } return mpiProcess; } void MpiProcess::Barrier(){this->communicator->barrier();} void MpiProcess::SetMessages(){ this->errorMessageSplitMessageElemLimNegative = "Error in mpi::MpiProcess::SplitMessage2Chunks: elementsLimit is negative. \nelementsLimit="; this->errorMessageSplitMessageNumChnkNegative = "Error in mpi::MpiProcess::SplitMessage2Chunks: numChunks is negative. \nnumChunks="; this->errorMessageSplitMessageTagBaseNegative = "Error in mpi::MpiProcess::SplitMessage2Chunks: tagBase is negative. \ntagBase="; this->errorMessageSplitMessageRemainingNegative = "Error in mpi::MpiProcess::SplitMessage2Chunks: remaining is negative. \nremaining="; } } molds/src/mpi/AsyncCommunicator.cpp0000644000175000017500000000416312255563413016004 0ustar mbamba//************************************************************************// // 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/containers/ThreadSafeQueue.h" #include"../base/MallocerFreer.h" #include"MpiInt.h" #include"MpiProcess.h" #include"AsyncCommunicator.h" using namespace std; namespace MolDS_mpi{ AsyncCommunicator::AsyncCommunicator(){ this->hasAllMessagesSet=false; } AsyncCommunicator::~AsyncCommunicator(){} void AsyncCommunicator::Finalize(){ boost::mutex::scoped_lock lk(this->stateGuard); this->hasAllMessagesSet = true; this->stateChange.notify_all(); } } molds/src/mpi/MpiInt.h0000644000175000017500000000275112255563413013214 0ustar mbamba//************************************************************************// // 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_MPIINT #define INCLUDED_MPIINT namespace MolDS_mpi{ typedef intptr_t molds_mpi_int; } #endif molds/src/mpi/MpiProcess.h0000644000175000017500000002077712255563413014110 0ustar mbamba//************************************************************************// // 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_MPIPROCESS #define INCLUDED_MPIPROCESS #include #include #include namespace MolDS_mpi{ // MpiProcess is singleton class MpiProcess: private MolDS_base::Uncopyable{ public: static void CreateInstance(int argc, char *argv[]); static void DeleteInstance(); static MpiProcess* GetInstance(); int GetHeadRank() const{return 0;} int GetRank() const{return this->communicator->rank();} int GetSize() const{return this->communicator->size();} //template void Send(int dest, int tag, const T* values, molds_mpi_int num) const{ template void Send(int dest, int tag, const T* values, molds_mpi_int num) { double startTime=0.0; double endTime=0.0; std::vector chunks; this->SplitMessage2Chunks(chunks, tag, values, num); for(molds_mpi_int i=0; icommunicator->send(dest, chunks[i].tag, &values[chunks[i].first], chunks[i].num); endTime = omp_get_wtime(); this->mpiConsumingTime += endTime - startTime; this->mpiConsumingTimeSend += endTime - startTime; } } //template void Recv(int source, int tag, T* values, molds_mpi_int num) const{ template void Recv(int source, int tag, T* values, molds_mpi_int num) { double startTime=0.0; double endTime=0.0; std::vector chunks; this->SplitMessage2Chunks(chunks, tag, values, num); for(molds_mpi_int i=0; icommunicator->recv(source, chunks[i].tag, &values[chunks[i].first], chunks[i].num); endTime = omp_get_wtime(); this->mpiConsumingTime += endTime - startTime; this->mpiConsumingTimeRecv += endTime - startTime; } } //template void Broadcast(T* values, molds_mpi_int num, int root) const{ template void Broadcast(T* values, molds_mpi_int num, int root){ double startTime=0.0; double endTime=0.0; std::vector chunks; molds_mpi_int tag=0; this->SplitMessage2Chunks(chunks, tag, values, num); for(molds_mpi_int i=0; icommunicator, &values[chunks[i].first], chunks[i].num, root); endTime = omp_get_wtime(); this->mpiConsumingTime += endTime - startTime; this->mpiConsumingTimeBrodCast += endTime - startTime; } } template void Reduce(const T* inValues, molds_mpi_int num, T* outValues, Op op, int root) const{ std::vector chunks; molds_mpi_int tag=0; this->SplitMessage2Chunks(chunks, tag, inValues, num); for(molds_mpi_int i=0; icommunicator, &inValues[chunks[i].first], chunks[i].num, &outValues[chunks[i].first], op, root); } } //template void AllReduce(const T* inValues, molds_mpi_int num, T* outValues, Op op) const{ template void AllReduce(const T* inValues, molds_mpi_int num, T* outValues, Op op){ double startTime=0.0; double endTime=0.0; std::vector chunks; molds_mpi_int tag=0; this->SplitMessage2Chunks(chunks, tag, inValues, num); for(molds_mpi_int i=0; icommunicator, &inValues[chunks[i].first], chunks[i].num, &outValues[chunks[i].first], op); endTime = omp_get_wtime(); this->mpiConsumingTime += endTime - startTime; this->mpiConsumingTimeAllReduce += endTime - startTime; } } //template void AllReduce(T* values, molds_mpi_int num, Op op) const{ template void AllReduce(T* values, molds_mpi_int num, Op op){ double* tmpValues=NULL; try{ MolDS_base::MallocerFreer::GetInstance()->Malloc(&tmpValues, num); this->AllReduce(values, num, tmpValues, op); for(molds_mpi_int i=0; iFree(&tmpValues, num); throw ex; } MolDS_base::MallocerFreer::GetInstance()->Free(&tmpValues, num); } void Barrier(); private: static MpiProcess* mpiProcess; MpiProcess(); MpiProcess(int argc, char *argv[]); ~MpiProcess(); static std::string errorMessageCreateInstanceDuplicate; static std::string errorMessageGetInstanceNULL; std::string errorMessageSplitMessageElemLimNegative; std::string errorMessageSplitMessageNumChnkNegative; std::string errorMessageSplitMessageTagBaseNegative; std::string errorMessageSplitMessageRemainingNegative; boost::mpi::environment* environment; boost::mpi::communicator* communicator; double messageLimit; struct Chunk{int tag; molds_mpi_int first; int num;}; void SetMessages(); template void SplitMessage2Chunks(std::vector& chunks, const int origianlTag, T* values, molds_mpi_int num) const{ if(this->messageLimit < static_cast(sizeof(T))*static_cast(num) ){ int elementsLimit = static_cast(messageLimit/sizeof(T)); int numChunks = num/elementsLimit; int remaining = num%elementsLimit; if(0 < remaining){ numChunks++; } int tagBase = origianlTag*numChunks; if(elementsLimit < 0){ std::stringstream ss; ss << this->errorMessageSplitMessageElemLimNegative << elementsLimit << std::endl; MolDS_base::MolDSException ex(ss.str()); throw ex; } if(numChunks < 0){ std::stringstream ss; ss << this->errorMessageSplitMessageNumChnkNegative << numChunks << std::endl; MolDS_base::MolDSException ex(ss.str()); throw ex; } if(remaining < 0){ std::stringstream ss; ss << this->errorMessageSplitMessageRemainingNegative << remaining << std::endl; MolDS_base::MolDSException ex(ss.str()); throw ex; } if(tagBase < 0){ std::stringstream ss; ss << this->errorMessageSplitMessageTagBaseNegative << tagBase << std::endl; MolDS_base::MolDSException ex(ss.str()); throw ex; } for(int i=0; i(elementsLimit); Chunk chunk = {tag, first, elementsLimit}; chunks.push_back(chunk); } if(0 < remaining){ chunks[numChunks-1].num = remaining; } } else{ Chunk chunk = {origianlTag, 0, num}; chunks.push_back(chunk); } } double mpiConsumingTime; double mpiConsumingTimeSend; double mpiConsumingTimeRecv; double mpiConsumingTimeBrodCast; double mpiConsumingTimeAllReduce; }; } #endif molds/src/mpi/AsyncCommunicator.h0000644000175000017500000001335512255563413015454 0ustar mbamba//************************************************************************// // 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_ASYNCCOMMUNICATOR #define INCLUDED_ASYNCCOMMUNICATOR #include #include #include #define NON_USED 0 namespace MolDS_mpi{ class AsyncCommunicator{ public: AsyncCommunicator(); ~AsyncCommunicator(); template void Run(){ int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); while(true){ boost::mutex::scoped_lock lk(this->stateGuard); try{ MessageInfo mInfo = this->messageQueue.FrontPop(); if(mInfo.mpiFuncType == MolDS_base::Send){ MolDS_mpi::MpiProcess::GetInstance()->Send(mInfo.dest, mInfo.tag, reinterpret_cast(mInfo.vectorPtr), mInfo.num); } else if(mInfo.mpiFuncType == MolDS_base::Recv){ MolDS_mpi::MpiProcess::GetInstance()->Recv(mInfo.source, mInfo.tag, reinterpret_cast(mInfo.vectorPtr), mInfo.num); } else if(mInfo.mpiFuncType == MolDS_base::Broadcast){ MolDS_mpi::MpiProcess::GetInstance()->Broadcast(reinterpret_cast(mInfo.vectorPtr), mInfo.num, mInfo.source); } else{ std::stringstream ss; ss << "non valid mpi function type\n"; MolDS_base::MolDSException ex(ss.str()); throw ex; } this->stateChange.notify_all(); } catch(MolDS_base::MolDSException ex){ if(ex.HasKey(MolDS_base::EmptyQueue && this->hasAllMessagesSet)){ break; } else if(ex.HasKey(MolDS_base::EmptyQueue && !this->hasAllMessagesSet)){ this->stateChange.wait(lk); continue; } else{ throw ex; } } } } template void SetSentMessage(T* vector, molds_mpi_int num, int dest, int tag){ int source = NON_USED; MolDS_base::MpiFunctionType mpiFuncType = MolDS_base::Send; this->SetMessage(vector, num, source, dest, tag, mpiFuncType); } template void SetRecvedMessage(T* vector, molds_mpi_int num, int source, int tag){ int dest = NON_USED; MolDS_base::MpiFunctionType mpiFuncType = MolDS_base::Recv; this->SetMessage(vector, num, source, dest, tag, mpiFuncType); } template void SetBroadcastedMessage(T* vector, molds_mpi_int num, int root){ int source = root; int dest = NON_USED; int tag = NON_USED; MolDS_base::MpiFunctionType mpiFuncType = MolDS_base::Broadcast; this->SetMessage(vector, num, source, dest, tag, mpiFuncType); } void Finalize(); private: struct MessageInfo{intptr_t vectorPtr; molds_mpi_int num; int source; int dest; int tag; MolDS_base::MpiFunctionType mpiFuncType;}; boost::mutex stateGuard; boost::condition stateChange; bool hasAllMessagesSet; MolDS_base_containers::ThreadSafeQueue messageQueue; template void SetMessage(T* vector, molds_mpi_int num, int source, int dest, int tag, MolDS_base::MpiFunctionType mpiFuncType){ boost::mutex::scoped_lock lk(this->stateGuard); MessageInfo mInfo = {reinterpret_cast(vector), num, source, dest, tag, mpiFuncType}; this->messageQueue.Push(mInfo); this->stateChange.notify_all(); } }; } #endif molds/src/pm3/0000755000175000017500000000000012255563414011551 5ustar mbambamolds/src/pm3/Pm3.h0000644000175000017500000000327712255563414012372 0ustar mbamba//************************************************************************// // 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_PM3 #define INCLUDED_PM3 namespace MolDS_pm3{ /*** * Main References for PM3 are [S_1989, S_1989-2, S_1991, S_2004, S_2007] */ class Pm3 : public MolDS_am1::Am1{ public: Pm3(); virtual ~Pm3(); protected: virtual void SetMessages(); virtual void SetEnableAtomTypes(); private: }; } #endif molds/src/pm3/Pm3D.h0000644000175000017500000000326112255563414012467 0ustar mbamba//************************************************************************// // 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_PM3D #define INCLUDED_PM3D namespace MolDS_pm3{ /*** * Main References for PM3-D are [MH_2007, MMHBV_2007] */ class Pm3D : public MolDS_pm3::Pm3{ public: Pm3D(); virtual ~Pm3D(); protected: virtual void SetMessages(); virtual void SetEnableAtomTypes(); private: }; } #endif molds/src/pm3/Pm3D.cpp0000644000175000017500000001665012255563414013030 0ustar mbamba//************************************************************************// // 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"../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/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"../zindo/ZindoS.h" #include"../mndo/Mndo.h" #include"../am1/Am1.h" #include"Pm3.h" #include"Pm3D.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_pm3{ /*** * Main References for PM3-D are [MH_2007, MMHBV_2007] */ Pm3D::Pm3D() : MolDS_pm3::Pm3(){ this->theory = PM3D; this->SetMessages(); this->SetEnableAtomTypes(); //this->OutputLog("Pm3D created\n"); } Pm3D::~Pm3D(){ //this->OutputLog("Pm3d deleted\n"); } void Pm3D::SetMessages(){ this->errorMessageSCFNotConverged = "Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in pm3::Pm3D::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in pm3::Pm3D::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in pm3::Pm3D::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in pm3::Pm3D::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in pm3::Pm3D::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageCalcCISMatrix = "Error in pm3::Pm3D::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in pm3::Pm3D::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles = "Error in pm3::Pm3D::GetSemiEmpiricalMultipoleInteraction: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes = "Error in pm3::Pm3D::GetSemiEmpiricalMultipoleInteraction: Bad atom types are set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles = "Error in pm3::Pm3D::GetSemiEmpiricalMultipoleInteraction1stDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles = "Error in pm3::Pm3D::GetSemiEmpiricalMultipoleInteraction2ndDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetNddoRepulsionIntegral = "Error in pm3::Pm3D::GetNddoRepulsionIntegral: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegralBadAtomTypes = "Error in pm3::Pm3D::GetNddoRepulsionIntegral: Bad atom types are set.\n"; this->errorMessageGetNddoRepulsionIntegral1stDerivative = "Error in pm3::Pm3D::GetNddoRepulsionIntegral1stDerivative: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegral2ndDerivative = "Error in pm3::Pm3D::GetNddoRepulsionIntegral2ndDerivative: Bad orbital is set.\n"; this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix = "Error in pm3::Pm3D::CalcTwoElecsTwoAtomCores: The two elec two atom core matrix is NULL.\n"; this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix = "Error in pm3::Pm3D::CalcTwoElecsAtomEpcCores: The two elec atom-epc core matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores: Atom A and B is same atom (not EPC).\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores: Atom A and B is same EPC.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores1stDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores2ndDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores1stDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix = "Error in pm3::Pm3D::CalcDiatomicTwoElecsTwoCores2ndDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in pm3::Pm3D::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in pm3::Pm3D::GetElectronicEnergy: excitedEnergies is NULL\n"; this->messageSCFMetConvergence = "\n\n\n\t\tPM3-D-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: PM3-D-SCF **********\n"; this->messageDoneSCF = "********** DONE: PM3-D-SCF **********\n\n\n"; this->messageStartCIS = "********** START: PM3-D-CIS **********\n"; this->messageDoneCIS = "********** DONE: PM3-D-CIS **********\n\n\n"; this->messageDavidsonConverge = "\n\n\t\tDavidson for PM3-D-CIS met convergence criterion(^^b\n\n\n"; } void Pm3D::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } } molds/src/pm3/Pm3Pddg.h0000644000175000017500000000622612255563414013166 0ustar mbamba//************************************************************************// // 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_PM3PDDG #define INCLUDED_PM3PDDG namespace MolDS_pm3{ /*** * Main References for PM3/PDDG are [RCJ_2002, BGRJ_2003, and BGJ_2003] */ class Pm3Pddg : public MolDS_pm3::Pm3{ public: Pm3Pddg(); virtual ~Pm3Pddg(); protected: virtual void SetMessages(); virtual void SetEnableAtomTypes(); virtual double GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const; virtual double GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA) const; virtual double GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, MolDS_base::CartesianType axisA1, MolDS_base::CartesianType axisA2) const; private: double GetPddgAdditonalDiatomCoreRepulsionTerm(int na, double pa, double da, int nb, double pb, double db, double distance) const; double GetPddgAdditonalDiatomCoreRepulsionTerm1stDerivative(int na, double pa, double da, int nb, double pb, double db, double distance) const; double GetPddgAdditonalDiatomCoreRepulsionTerm2ndDerivative(int na, double pa, double da, int nb, double pb, double db, double distance) const; }; } #endif molds/src/pm3/Pm3Pddg.cpp0000644000175000017500000003343412255563414013522 0ustar mbamba//************************************************************************// // 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"../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/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"../zindo/ZindoS.h" #include"../mndo/Mndo.h" #include"../am1/Am1.h" #include"Pm3.h" #include"Pm3Pddg.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_pm3{ /*** * Main References for PM3/PDDG are [RCJ_2002, BGRJ_2003, and BGJ_2003] */ Pm3Pddg::Pm3Pddg() : MolDS_pm3::Pm3(){ this->theory = PM3PDDG; this->SetMessages(); this->SetEnableAtomTypes(); //this->OutputLog("Pm3Pddg created\n"); } Pm3Pddg::~Pm3Pddg(){ //this->OutputLog("Pm3Pddg deleted\n"); } void Pm3Pddg::SetMessages(){ this->errorMessageSCFNotConverged = "Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in pm3::Pm3Pddg::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in pm3::Pm3Pddg::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in pm3::Pm3Pddg::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in base_pm3::Pm3Pddg::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in base_pm3::Pm3Pddg::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageCalcCISMatrix = "Error in pm3::Pm3Pddg::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in pm3::Pm3Pddg::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles = "Error in pm3::Pm3Pddg::GetSemiEmpiricalMultipoleInteraction: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes = "Error in pm3::Pm3Pddg::GetSemiEmpiricalMultipoleInteraction: Bad atom types are set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles = "Error in pm3::Pm3Pddg::GetSemiEmpiricalMultipoleInteraction1stDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles = "Error in pm3::Pm3Pddg::GetSemiEmpiricalMultipoleInteraction2ndDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetNddoRepulsionIntegral = "Error in pm3::Pm3Pddg::GetNddoRepulsionIntegral: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegralBadAtomTypes = "Error in pm3::Pm3Pddg::GetNddoRepulsionIntegral: Bad atom types are set.\n"; this->errorMessageGetNddoRepulsionIntegral1stDerivative = "Error in pm3::Pm3Pddg::GetNddoRepulsionIntegral1stDerivative: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegral2ndDerivative = "Error in pm3::Pm3Pddg::GetNddoRepulsionIntegral2ndDerivative: Bad orbital is set.\n"; this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix = "Error in pm3::Pm3Pddg::CalcTwoElecsTwoAtomCores: The two elec two atom core matrix is NULL.\n"; this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix = "Error in pm3::Pm3Pddg::CalcTwoElecsAtomEpcCores: The two elec atom-epc core matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores: Atom A and B is same atom (not EPC).\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores: Atom A and B is same EPC.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores1stDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores2ndDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores1stDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix = "Error in pm3::Pm3Pddg::CalcDiatomicTwoElecsTwoCores2ndDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in pm3::Pm3Pddg::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in pm3::Pm3Pddg::GetElectronicEnergy: excitedEnergies is NULL\n"; this->messageSCFMetConvergence = "\n\n\n\t\tPM3/PDDG-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: PM3/PDDG-SCF **********\n"; this->messageDoneSCF = "********** DONE: PM3/PDDG-SCF **********\n\n\n"; this->messageStartCIS = "********** START: PM3/PDDG-CIS **********\n"; this->messageDoneCIS = "********** DONE: PM3/PDDG-CIS **********\n\n\n"; this->messageDavidsonConverge = "\n\n\t\tDavidson for PM3/PDDG-CIS met convergence criterion(^^b\n\n\n"; } void Pm3Pddg::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } double Pm3Pddg::GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const{ // PM3 term double pm3Term = Pm3::GetDiatomCoreRepulsionEnergy(indexAtomA, indexAtomB); // pddg additional term, eq. (4) in [RCJ_2002] const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int na = atomA.GetNumberValenceElectrons(); int nb = atomB.GetNumberValenceElectrons(); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double temp = 0.0; for(int i=0; i<2; i++){ double pa = atomA.GetPm3PddgParameterPa(i); double da = atomA.GetPm3PddgParameterDa(i); for(int j=0; j<2; j++){ double pb = atomB.GetPm3PddgParameterPa(j); double db = atomB.GetPm3PddgParameterDa(j); temp += this->GetPddgAdditonalDiatomCoreRepulsionTerm(na, pa, da, nb, pb, db, distance); } } double additionalTerm = temp/(na+nb); return pm3Term + additionalTerm; } // First derivative of diatomic core repulsion energy. // This derivative is related to the coordinate of atomA. double Pm3Pddg::GetDiatomCoreRepulsion1stDerivative(int indexAtomA, int indexAtomB, CartesianType axisA) const{ // PM3 term double pm3Term = Pm3::GetDiatomCoreRepulsion1stDerivative(indexAtomA, indexAtomB, axisA); // pddg additional term, first derivative of eq. (4) in [RCJ_2002] const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); int na = atomA.GetNumberValenceElectrons(); int nb = atomB.GetNumberValenceElectrons(); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double temp = 0.0; for(int i=0; i<2; i++){ double pa = atomA.GetPm3PddgParameterPa(i); double da = atomA.GetPm3PddgParameterDa(i); for(int j=0; j<2; j++){ double pb = atomB.GetPm3PddgParameterPa(j); double db = atomB.GetPm3PddgParameterDa(j); temp += this->GetPddgAdditonalDiatomCoreRepulsionTerm1stDerivative(na, pa, da, nb, pb, db, distance); } } double dCartesian = (atomA.GetXyz()[axisA] - atomB.GetXyz()[axisA]); double additionalTerm = temp*dCartesian/(distance*(na+nb)); return pm3Term + additionalTerm; } // Second derivative of diatomic core repulsion energy. // Both derivative are related to the coordinate of atomA. double Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, int indexAtomB, CartesianType axisA1, CartesianType axisA2) const{ // PM3 term double pm3Term = Pm3::GetDiatomCoreRepulsion2ndDerivative(indexAtomA, indexAtomB, axisA1, axisA2); // pddg additional term, first derivative of eq. (4) in [RCJ_2002] const Atom& atomA = *this->molecule->GetAtom(indexAtomA); const Atom& atomB = *this->molecule->GetAtom(indexAtomB); double distance = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); double dCartesian1 = (atomA.GetXyz()[axisA1] - atomB.GetXyz()[axisA1]); double dCartesian2 = (atomA.GetXyz()[axisA2] - atomB.GetXyz()[axisA2]); int na = atomA.GetNumberValenceElectrons(); int nb = atomB.GetNumberValenceElectrons(); double pddgExponent = -10.0; double temp1stDeriv = 0.0; double temp2ndDeriv = 0.0; for(int i=0; i<2; i++){ double pa = atomA.GetPm3PddgParameterPa(i); double da = atomA.GetPm3PddgParameterDa(i); for(int j=0; j<2; j++){ double pb = atomB.GetPm3PddgParameterPa(j); double db = atomB.GetPm3PddgParameterDa(j); temp1stDeriv += this->GetPddgAdditonalDiatomCoreRepulsionTerm1stDerivative(na, pa, da, nb, pb, db, distance); temp2ndDeriv += this->GetPddgAdditonalDiatomCoreRepulsionTerm2ndDerivative(na, pa, da, nb, pb, db, distance); } } double pre1stDeriv = 0.0; double pre2ndDeriv = 0.0; if(axisA1 != axisA2){ pre1stDeriv = -dCartesian1*dCartesian2/pow(distance,3.0); pre2ndDeriv = dCartesian1*dCartesian2/pow(distance,2.0); } else{ pre1stDeriv = 1.0/distance - dCartesian1*dCartesian1/pow(distance,3.0); pre2ndDeriv = pow(dCartesian1/distance,2.0); } pre1stDeriv /= static_cast(na+nb); pre2ndDeriv /= static_cast(na+nb); double additionalTerm = pre1stDeriv*temp1stDeriv + pre2ndDeriv*temp2ndDeriv; return pm3Term + additionalTerm; } // see eq. (4) in [RCJ_2002] double Pm3Pddg::GetPddgAdditonalDiatomCoreRepulsionTerm(int na, double pa, double da, int nb, double pb, double db, double distance) const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double pddgExponent = -10.0/(ang2AU*ang2AU); return (static_cast(na)*pa +static_cast(nb)*pb)*exp(pddgExponent*pow((distance-da-db),2.0)); } // see eq. (4) in [RCJ_2002] double Pm3Pddg::GetPddgAdditonalDiatomCoreRepulsionTerm1stDerivative(int na, double pa, double da, int nb, double pb, double db, double distance) const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double pddgExponent = -10.0/(ang2AU*ang2AU); return (static_cast(na)*pa +static_cast(nb)*pb)*exp(pddgExponent*pow((distance-da-db),2.0)) *(2.0*pddgExponent*(distance-da-db)); } // see eq. (4) in [RCJ_2002] double Pm3Pddg::GetPddgAdditonalDiatomCoreRepulsionTerm2ndDerivative(int na, double pa, double da, int nb, double pb, double db, double distance) const{ double ang2AU = Parameters::GetInstance()->GetAngstrom2AU(); double pddgExponent = -10.0/(ang2AU*ang2AU); return (static_cast(na)*pa +static_cast(nb)*pb) *(2.0*pddgExponent + pow(2.0*pddgExponent*(distance-da-db),2.0)) *exp(pddgExponent*pow((distance-da-db),2.0)); } } molds/src/pm3/Pm3.cpp0000644000175000017500000001660312255563414012722 0ustar mbamba//************************************************************************// // 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"../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/atoms/Hatom.h" #include"../base/atoms/Liatom.h" #include"../base/atoms/Catom.h" #include"../base/atoms/Natom.h" #include"../base/atoms/Oatom.h" #include"../base/atoms/Satom.h" #include"../base/Molecule.h" #include"../base/ElectronicStructure.h" #include"../cndo/Cndo2.h" #include"../zindo/ZindoS.h" #include"../mndo/Mndo.h" #include"../am1/Am1.h" #include"Pm3.h" using namespace std; using namespace MolDS_base; using namespace MolDS_base_atoms; namespace MolDS_pm3{ /*** * Main References for PM3 are [S_1989, S_1989-2, S_1991, S_2004, S_2007] */ Pm3::Pm3() : MolDS_am1::Am1(){ this->theory = PM3; this->SetMessages(); this->SetEnableAtomTypes(); //this->OutputLog("Pm3 created\n"); } Pm3::~Pm3(){ //this->OutputLog("Pm3 deleted\n"); } void Pm3::SetMessages(){ this->errorMessageSCFNotConverged = "Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF="; this->errorMessageMoleculeNotSet = "Error in pm3::Pm3::DoSCF: A molecule is not set.\n"; this->errorMessageOddTotalValenceElectrions = "Error in pm3::Pm3::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; this->errorMessageNotEnebleAtomType = "Error in pm3::Pm3::CheckEnableAtomType: Non available atom is contained.\n"; this->errorMessageCoulombInt = "Error in base_pm3::Pm3::GetCoulombInt: Invalid orbitalType.\n"; this->errorMessageExchangeInt = "Error in base_pm3::Pm3::GetExchangeInt: Invalid orbitalType.\n"; this->errorMessageCalcCISMatrix = "Error in pm3::Pm3::CalcCISMatrix: Non available orbital is contained.\n"; this->errorMessageDavidsonNotConverged = "Error in pm3::Pm3::DoCISDavidson: Davidson did not met convergence criterion. \n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadMultipoles = "Error in pm3::Pm3::GetSemiEmpiricalMultipoleInteraction: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteractionBadAtomTypes = "Error in pm3::Pm3::GetSemiEmpiricalMultipoleInteraction: Bad atom types are set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction1stDeriBadMultipoles = "Error in pm3::Pm3::GetSemiEmpiricalMultipoleInteraction1stDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetSemiEmpiricalMultipoleInteraction2ndDeriBadMultipoles = "Error in pm3::Pm3::GetSemiEmpiricalMultipoleInteraction2ndDerivative: Bad multipole combintaion is set\n"; this->errorMessageGetNddoRepulsionIntegral = "Error in pm3::Pm3::GetNddoRepulsionIntegral: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegralBadAtomTypes = "Error in pm3::Pm3::GetNddoRepulsionIntegral: Bad atom types are set.\n"; this->errorMessageGetNddoRepulsionIntegral1stDerivative = "Error in pm3::Pm3::GetNddoRepulsionIntegral1stDerivative: Bad orbital is set.\n"; this->errorMessageGetNddoRepulsionIntegral2ndDerivative = "Error in pm3::Pm3::GetNddoRepulsionIntegral2ndDerivative: Bad orbital is set.\n"; this->errorMessageCalcTwoElecsTwoAtomCoresNullMatrix = "Error in pm3::Pm3::CalcTwoElecsTwoAtomCores: The two elec two atom core matrix is NULL.\n"; this->errorMessageCalcTwoElecsAtomEpcCoresNullMatrix = "Error in pm3::Pm3::CalcTwoElecsAtomEpcCores: The two elec atom-epc core matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameAtoms = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores: Atom A and B is same atom (not EPC).\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresSameEpcs = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores: Atom A and B is same EPC.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesSameAtoms = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores1stDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesSameAtoms = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores2ndDerivatives: Atom A and B is same.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCoresNullMatrix = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores1stDerivativesNullMatrix = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores1stDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageCalcDiatomicTwoElecsTwoCores2ndDerivativesNullMatrix = "Error in pm3::Pm3::CalcDiatomicTwoElecsTwoCores2ndDerivatives: The two elec two core diatomic matrix is NULL.\n"; this->errorMessageGetElectronicEnergyEnergyNotCalculated = "Error in pm3::Pm3::GetElectronicEnergy: Set electronic state is not calculated by CIS.\n"; this->errorMessageGetElectronicEnergyNULLCISEnergy = "Error in pm3::Pm3::GetElectronicEnergy: excitedEnergies is NULL\n"; this->messageSCFMetConvergence = "\n\n\n\t\tPM3-SCF met convergence criterion(^^b\n\n\n"; this->messageStartSCF = "********** START: PM3-SCF **********\n"; this->messageDoneSCF = "********** DONE: PM3-SCF **********\n\n\n"; this->messageStartCIS = "********** START: PM3-CIS **********\n"; this->messageDoneCIS = "********** DONE: PM3-CIS **********\n\n\n"; this->messageDavidsonConverge = "\n\n\t\tDavidson for PM3-CIS met convergence criterion(^^b\n\n\n"; } void Pm3::SetEnableAtomTypes(){ this->enableAtomTypes.clear(); this->enableAtomTypes.push_back(H); this->enableAtomTypes.push_back(C); this->enableAtomTypes.push_back(N); this->enableAtomTypes.push_back(O); this->enableAtomTypes.push_back(S); } } molds/src/nasco/0000755000175000017500000000000012255563414012155 5ustar mbambamolds/src/nasco/NASCO.cpp0000644000175000017500000004210312255563414013524 0ustar mbamba//************************************************************************// // 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/src/nasco/NASCO.h0000644000175000017500000001056712255563414013202 0ustar mbamba//************************************************************************// // 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_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