!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 11:56:26 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file tq-uv-vis.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * xcfun: cam-b3lyp * Info * basis: def2-svp * Info * @end * Info * @response * Info * property: absorption * Info * nstates: 10 * Info * nto: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 0.000000000000 0.000000000000 0.000000000000 C 0.000000000000 0.000000000000 1.372392000000 C 1.315167000000 0.000000000000 1.911076000000 C 2.315788000000 0.001031000000 0.954378000000 S 1.603295000000 0.033860000000 -0.650359000000 H -0.854687000000 0.017432000000 -0.665190000000 H -0.900911000000 0.012327000000 1.976681000000 H 1.519439000000 0.018972000000 2.976026000000 C 3.758271000000 -0.085520000000 1.221926000000 C 4.757912000000 0.378181000000 0.298373000000 C 4.208212000000 -0.631060000000 2.421991000000 C 6.149986000000 0.297452000000 0.639308000000 C 5.579107000000 -0.697727000000 2.756838000000 H 3.486422000000 -1.038667000000 3.122333000000 C 6.546284000000 -0.242044000000 1.887128000000 H 7.606314000000 -0.292342000000 2.115880000000 H 5.865260000000 -1.131054000000 3.711559000000 N 4.377322000000 0.889740000000 -0.902165000000 N 7.111962000000 0.730864000000 -0.227724000000 C 5.324149000000 1.295576000000 -1.721040000000 C 6.701080000000 1.216907000000 -1.379770000000 H 5.014508000000 1.702048000000 -2.682606000000 H 7.461494000000 1.563897000000 -2.077711000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 23 Number of alpha electrons : 55 Number of beta electrons : 55 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (7S,4P,1D) S (4S,3P,1D) (10S,7P,1D) H (2S,1P) (4S,1P) N (3S,2P,1D) (7S,4P,1D) Contracted Basis Functions : 254 Primitive Basis Functions : 428 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 989.8543338512 a.u. * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.23 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -964.621084853918 a.u. Time: 1.33 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -968.913225580646 0.0000000000 0.39206379 0.01245795 0.00000000 2 -968.926055697856 -0.0128301172 0.24353755 0.00682363 0.40869057 3 -968.933353010957 -0.0072973131 0.05490126 0.00144184 0.15350581 4 -968.933720940081 -0.0003679291 0.01261368 0.00042146 0.02770086 5 -968.933743223938 -0.0000222839 0.00510234 0.00015847 0.00787635 6 -968.933746962977 -0.0000037390 0.00182806 0.00006548 0.00290758 7 -968.933747688110 -0.0000007251 0.00067205 0.00002858 0.00137378 8 -968.933747810484 -0.0000001224 0.00031867 0.00001247 0.00059154 9 -968.933747837082 -0.0000000266 0.00010118 0.00000388 0.00026720 10 -968.933747839038 -0.0000000020 0.00006111 0.00000228 0.00008318 11 -968.933747839573 -0.0000000005 0.00001316 0.00000052 0.00003520 12 -968.933747839608 -0.0000000000 0.00000766 0.00000030 0.00001235 13 -968.933747839617 -0.0000000000 0.00000222 0.00000006 0.00000443 14 -968.933747839618 -0.0000000000 0.00000104 0.00000004 0.00000194 15 -968.933747839619 -0.0000000000 0.00000039 0.00000002 0.00000077 * Info * Checkpoint written to file: tq-uv-vis_scf.h5 * Info * SCF results written to file: tq-uv-vis.h5 *** SCF converged in 15 iterations. Time: 27.59 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -968.9337478396 a.u. Electronic Energy : -1958.7880816908 a.u. Nuclear Repulsion Energy : 989.8543338512 a.u. ------------------------------------ Gradient Norm : 0.0000003947 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 51: -------------------------- Occupation: 2.000 Energy: -0.33116 a.u. ( 1 C 1p-1: -0.23) ( 1 C 2p-1: -0.17) ( 4 C 1p-1: 0.23) ( 4 C 2p-1: 0.15) ( 9 C 1p-1: 0.21) ( 15 C 1p-1: -0.21) Molecular Orbital No. 52: -------------------------- Occupation: 2.000 Energy: -0.32061 a.u. ( 10 C 1p-1: 0.24) ( 10 C 2p-1: 0.16) ( 11 C 1p-1: -0.20) ( 12 C 1p-1: 0.23) ( 12 C 2p-1: 0.16) ( 13 C 1p-1: -0.24) ( 13 C 2p-1: -0.16) ( 20 C 1p-1: -0.23) ( 20 C 2p-1: -0.16) ( 21 C 1p-1: -0.19) Molecular Orbital No. 53: -------------------------- Occupation: 2.000 Energy: -0.31785 a.u. ( 5 S 3p-1: -0.17) ( 9 C 3s : 0.21) ( 10 C 1p+1: -0.17) ( 12 C 1p+1: 0.19) ( 18 N 3s : -0.19) ( 18 N 1p+1: -0.29) ( 18 N 2p+1: 0.21) ( 19 N 3s : -0.15) ( 19 N 1p+1: 0.31) ( 19 N 2p+1: -0.23) ( 20 C 1p+1: -0.18) ( 21 C 1p+1: 0.17) Molecular Orbital No. 54: -------------------------- Occupation: 2.000 Energy: -0.30081 a.u. ( 2 C 1p-1: -0.26) ( 2 C 2p-1: -0.19) ( 3 C 1p-1: -0.27) ( 3 C 2p-1: -0.19) ( 5 S 1p-1: 0.19) ( 5 S 2p-1: 0.34) ( 5 S 3p-1: 0.46) ( 18 N 1p+1: -0.16) Molecular Orbital No. 55: -------------------------- Occupation: 2.000 Energy: -0.26486 a.u. ( 1 C 1p-1: -0.28) ( 1 C 2p-1: -0.23) ( 2 C 1p-1: -0.16) ( 3 C 1p-1: 0.20) ( 4 C 1p-1: 0.28) ( 4 C 2p-1: 0.23) ( 9 C 1p-1: -0.17) ( 11 C 1p-1: -0.17) ( 15 C 1p-1: 0.20) ( 15 C 2p-1: 0.17) Molecular Orbital No. 56: -------------------------- Occupation: 0.000 Energy: -0.04207 a.u. ( 9 C 1p-1: 0.20) ( 9 C 2p-1: 0.23) ( 11 C 1p-1: -0.16) ( 11 C 2p-1: -0.17) ( 15 C 1p-1: 0.20) ( 15 C 2p-1: 0.24) ( 18 N 1p-1: 0.25) ( 18 N 2p-1: -0.26) ( 19 N 1p-1: 0.25) ( 19 N 2p-1: -0.26) ( 20 C 1p-1: 0.19) ( 20 C 2p-1: 0.19) ( 21 C 1p-1: 0.16) ( 21 C 2p-1: 0.16) Molecular Orbital No. 57: -------------------------- Occupation: 0.000 Energy: 0.00871 a.u. ( 4 C 3s : 0.23) ( 10 C 1p-1: 0.29) ( 10 C 2p-1: 0.36) ( 11 C 1p-1: -0.21) ( 11 C 2p-1: -0.27) ( 11 C 2p0 : -0.17) ( 12 C 1p-1: -0.25) ( 12 C 2p-1: -0.32) ( 13 C 1p-1: 0.21) ( 13 C 2p-1: 0.29) ( 20 C 1p-1: -0.23) ( 20 C 2p-1: -0.31) ( 21 C 1p-1: 0.26) ( 21 C 2p-1: 0.34) ( 21 C 2p0 : 0.15) Molecular Orbital No. 58: -------------------------- Occupation: 0.000 Energy: 0.01568 a.u. ( 1 C 1p-1: -0.24) ( 1 C 2p-1: -0.30) ( 3 C 1p-1: 0.19) ( 3 C 2p-1: 0.27) ( 4 C 1p-1: -0.25) ( 4 C 2p-1: -0.32) ( 5 S 2p-1: 0.17) ( 5 S 3p-1: 0.34) ( 11 C 2p-1: 0.16) ( 12 C 1p-1: 0.16) ( 12 C 2p-1: 0.20) ( 15 C 2p-1: -0.17) ( 18 N 1p-1: 0.20) ( 18 N 2p-1: -0.24) ( 19 N 1p-1: 0.20) ( 19 N 2p-1: -0.24) Molecular Orbital No. 59: -------------------------- Occupation: 0.000 Energy: 0.07064 a.u. ( 1 C 1p-1: -0.26) ( 1 C 2p-1: -0.43) ( 2 C 1p-1: 0.27) ( 2 C 2p-1: 0.42) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.27) ( 5 S 3p-1: 0.31) ( 9 C 3s : -0.20) ( 9 C 1p-1: 0.22) ( 9 C 2p-1: 0.34) ( 10 C 2p-1: -0.20) ( 12 C 1p-1: -0.15) ( 12 C 2p-1: -0.20) ( 13 C 2p-1: -0.24) ( 15 C 1p-1: 0.22) ( 15 C 2p-1: 0.35) ( 15 C 2p0 : 0.17) Molecular Orbital No. 60: -------------------------- Occupation: 0.000 Energy: 0.10390 a.u. ( 1 C 3s : 0.50) ( 2 C 2p-1: -0.20) ( 2 C 2p0 : 0.18) ( 3 C 3s : 0.26) ( 3 C 2p+1: 0.22) ( 3 C 2p-1: 0.20) ( 3 C 2p0 : 0.33) ( 4 C 2s : -0.16) ( 4 C 3s : -0.34) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.33) ( 5 S 4s : 0.22) ( 5 S 3p+1: 0.42) ( 5 S 3p0 : 0.39) ( 6 H 2s : -0.27) ( 8 H 2s : -0.67) ( 9 C 3s : 0.34) ( 9 C 2p+1: 0.28) ( 10 C 3s : -0.15) ( 10 C 2p0 : -0.28) ( 11 C 3s : 0.36) ( 11 C 2p+1: -0.45) ( 11 C 2p-1: -0.19) ( 11 C 2p0 : 0.32) ( 12 C 3s : 0.19) ( 12 C 2p0 : 0.17) ( 13 C 3s : 0.93) ( 13 C 2p0 : 0.19) ( 14 H 2s : -0.97) ( 15 C 2p+1: 0.30) ( 16 H 2s : -0.49) ( 17 H 2s : -0.86) ( 18 N 3s : -0.27) ( 20 C 3s : 0.17) Ground State Dipole Moment ---------------------------- X : -0.080238 a.u. -0.203945 Debye Y : -0.021297 a.u. -0.054131 Debye Z : 0.148792 a.u. 0.378191 Debye Total : 0.170384 a.u. 0.433073 Debye Linear Response EigenSolver Setup =================================== Number of States : 10 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : CAM-B3LYP Molecular Grid Level : 4 * Info * Using the CAM-B3LYP functional. T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) * Info * Using the Libxc library (v7.0.0). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 343360 points generated in 0.21 sec. * Info * Processing 30 Fock builds... * Info * 30 gerade trial vectors in reduced space * Info * 30 ungerade trial vectors in reduced space * Info * 12.26 MB of memory used for subspace procedure on the master node * Info * 111.49 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 2.81e-01 and 9.35e-02 Excitation 1 : 0.14342030 Residual Norm: 0.15592180 Excitation 2 : 0.14867857 Residual Norm: 0.24238240 Excitation 3 : 0.17081399 Residual Norm: 0.17001472 Excitation 4 : 0.18507473 Residual Norm: 0.16032494 Excitation 5 : 0.19329041 Residual Norm: 0.09353289 Excitation 6 : 0.20045518 Residual Norm: 0.28116365 Excitation 7 : 0.20983501 Residual Norm: 0.21039770 Excitation 8 : 0.21288586 Residual Norm: 0.24540986 Excitation 9 : 0.21834104 Residual Norm: 0.26670264 Excitation 10 : 0.22332085 Residual Norm: 0.13860824 * Info * Processing 10 Fock builds... * Info * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space * Info * 15.76 MB of memory used for subspace procedure on the master node * Info * 111.81 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 8.69e-02 and 4.22e-02 Excitation 1 : 0.13724311 Residual Norm: 0.04752505 Excitation 2 : 0.13850595 Residual Norm: 0.04890103 Excitation 3 : 0.16453837 Residual Norm: 0.05553162 Excitation 4 : 0.17825558 Residual Norm: 0.05711519 Excitation 5 : 0.18474800 Residual Norm: 0.07122391 Excitation 6 : 0.18675009 Residual Norm: 0.04223446 Excitation 7 : 0.19978783 Residual Norm: 0.06286561 Excitation 8 : 0.20131353 Residual Norm: 0.08693617 Excitation 9 : 0.20285049 Residual Norm: 0.06726344 Excitation 10 : 0.21699569 Residual Norm: 0.05921848 * Info * Processing 10 Fock builds... * Info * 50 gerade trial vectors in reduced space * Info * 50 ungerade trial vectors in reduced space * Info * 19.26 MB of memory used for subspace procedure on the master node * Info * 111.88 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 3.13e-02 and 1.11e-02 Excitation 1 : 0.13665552 Residual Norm: 0.01677523 Excitation 2 : 0.13788492 Residual Norm: 0.01810628 Excitation 3 : 0.16359057 Residual Norm: 0.02245191 Excitation 4 : 0.17746174 Residual Norm: 0.01892282 Excitation 5 : 0.18306232 Residual Norm: 0.02920230 Excitation 6 : 0.18624497 Residual Norm: 0.01107466 Excitation 7 : 0.19842970 Residual Norm: 0.02336498 Excitation 8 : 0.19942847 Residual Norm: 0.03130240 Excitation 9 : 0.20130902 Residual Norm: 0.02116487 Excitation 10 : 0.21597118 Residual Norm: 0.02710683 * Info * Processing 10 Fock builds... * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space * Info * 22.77 MB of memory used for subspace procedure on the master node * Info * 111.78 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 1.42e-02 and 3.80e-03 Excitation 1 : 0.13660456 Residual Norm: 0.00427536 Excitation 2 : 0.13782849 Residual Norm: 0.00427116 Excitation 3 : 0.16350059 Residual Norm: 0.00519098 Excitation 4 : 0.17735754 Residual Norm: 0.00672663 Excitation 5 : 0.18286156 Residual Norm: 0.01088270 Excitation 6 : 0.18620566 Residual Norm: 0.00379695 Excitation 7 : 0.19828230 Residual Norm: 0.00721265 Excitation 8 : 0.19918006 Residual Norm: 0.00970227 Excitation 9 : 0.20118461 Residual Norm: 0.00775352 Excitation 10 : 0.21571277 Residual Norm: 0.01416165 * Info * Processing 10 Fock builds... * Info * 70 gerade trial vectors in reduced space * Info * 70 ungerade trial vectors in reduced space * Info * 26.27 MB of memory used for subspace procedure on the master node * Info * 111.79 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 4.15e-03 and 1.04e-03 Excitation 1 : 0.13660022 Residual Norm: 0.00104002 Excitation 2 : 0.13782419 Residual Norm: 0.00107170 Excitation 3 : 0.16349432 Residual Norm: 0.00157912 Excitation 4 : 0.17734398 Residual Norm: 0.00232417 Excitation 5 : 0.18283104 Residual Norm: 0.00283921 Excitation 6 : 0.18620198 Residual Norm: 0.00133344 Excitation 7 : 0.19826514 Residual Norm: 0.00252020 Excitation 8 : 0.19914705 Residual Norm: 0.00372699 Excitation 9 : 0.20116765 Residual Norm: 0.00283944 Excitation 10 : 0.21565844 Residual Norm: 0.00415399 * Info * Processing 10 Fock builds... * Info * 80 gerade trial vectors in reduced space * Info * 80 ungerade trial vectors in reduced space * Info * 29.77 MB of memory used for subspace procedure on the master node * Info * 111.72 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 1.55e-03 and 2.23e-04 Excitation 1 : 0.13660003 Residual Norm: 0.00022308 Excitation 2 : 0.13782398 Residual Norm: 0.00023922 Excitation 3 : 0.16349380 Residual Norm: 0.00034464 Excitation 4 : 0.17734264 Residual Norm: 0.00065572 Excitation 5 : 0.18282905 Residual Norm: 0.00078735 Excitation 6 : 0.18620150 Residual Norm: 0.00044073 Excitation 7 : 0.19826352 Residual Norm: 0.00069217 Excitation 8 : 0.19914343 Residual Norm: 0.00114760 Excitation 9 : 0.20116545 Residual Norm: 0.00087484 Excitation 10 : 0.21565194 Residual Norm: 0.00154950 * Info * Processing 10 Fock builds... * Info * 90 gerade trial vectors in reduced space * Info * 90 ungerade trial vectors in reduced space * Info * 33.27 MB of memory used for subspace procedure on the master node * Info * 111.72 GB of memory available for the solver on the master node *** Iteration: 7 * Residuals (Max,Min): 5.26e-04 and 4.91e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00004909 converged Excitation 2 : 0.13782396 Residual Norm: 0.00005405 converged Excitation 3 : 0.16349377 Residual Norm: 0.00008005 converged Excitation 4 : 0.17734252 Residual Norm: 0.00022498 Excitation 5 : 0.18282891 Residual Norm: 0.00022611 Excitation 6 : 0.18620145 Residual Norm: 0.00014323 Excitation 7 : 0.19826340 Residual Norm: 0.00018926 Excitation 8 : 0.19914309 Residual Norm: 0.00031992 Excitation 9 : 0.20116526 Residual Norm: 0.00025231 Excitation 10 : 0.21565130 Residual Norm: 0.00052576 * Info * Processing 7 Fock builds... * Info * 97 gerade trial vectors in reduced space * Info * 97 ungerade trial vectors in reduced space * Info * 35.73 MB of memory used for subspace procedure on the master node * Info * 111.67 GB of memory available for the solver on the master node *** Iteration: 8 * Residuals (Max,Min): 1.57e-04 and 3.01e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00003852 converged Excitation 2 : 0.13782396 Residual Norm: 0.00004271 converged Excitation 3 : 0.16349377 Residual Norm: 0.00006528 converged Excitation 4 : 0.17734252 Residual Norm: 0.00004464 converged Excitation 5 : 0.18282890 Residual Norm: 0.00005993 converged Excitation 6 : 0.18620145 Residual Norm: 0.00003009 converged Excitation 7 : 0.19826339 Residual Norm: 0.00004193 converged Excitation 8 : 0.19914306 Residual Norm: 0.00007371 converged Excitation 9 : 0.20116525 Residual Norm: 0.00006159 converged Excitation 10 : 0.21565123 Residual Norm: 0.00015655 * Info * Processing 1 Fock build... * Info * 98 gerade trial vectors in reduced space * Info * 98 ungerade trial vectors in reduced space * Info * 36.08 MB of memory used for subspace procedure on the master node * Info * 111.71 GB of memory available for the solver on the master node *** Iteration: 9 * Residuals (Max,Min): 6.53e-05 and 2.21e-05 Excitation 1 : 0.13660002 Residual Norm: 0.00003840 converged Excitation 2 : 0.13782396 Residual Norm: 0.00004268 converged Excitation 3 : 0.16349377 Residual Norm: 0.00006526 converged Excitation 4 : 0.17734252 Residual Norm: 0.00003517 converged Excitation 5 : 0.18282890 Residual Norm: 0.00005843 converged Excitation 6 : 0.18620145 Residual Norm: 0.00002215 converged Excitation 7 : 0.19826339 Residual Norm: 0.00004145 converged Excitation 8 : 0.19914306 Residual Norm: 0.00006042 converged Excitation 9 : 0.20116525 Residual Norm: 0.00005131 converged Excitation 10 : 0.21565122 Residual Norm: 0.00005240 converged * Info * Checkpoint written to file: tq-uv-vis_rsp.h5 * Info * Time spent in writing checkpoint file: 0.03 sec *** Linear response converged in 9 iterations. Time: 189.53 sec * Info * Running NTO analysis for S1... * Info * Running NTO analysis for S2... * Info * Running NTO analysis for S3... * Info * Running NTO analysis for S4... * Info * Running NTO analysis for S5... * Info * Running NTO analysis for S6... * Info * Running NTO analysis for S7... * Info * Running NTO analysis for S8... * Info * Running NTO analysis for S9... * Info * Running NTO analysis for S10... * Info * Response solution vectors written to file: tq-uv-vis.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -1.180672 -0.119380 -0.156064 Excited State S2: 1.087422 -0.100069 0.017828 Excited State S3: 0.056413 0.177445 -0.363193 Excited State S4: -0.080517 -0.036643 -0.222274 Excited State S5: -1.266151 -0.084379 -0.039396 Excited State S6: -0.204988 0.010827 0.095761 Excited State S7: 0.278171 0.337826 -0.555828 Excited State S8: 0.134900 0.636296 -1.412333 Excited State S9: 0.429068 0.114010 -0.342249 Excited State S10: -0.303557 -0.064556 0.182058 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -1.228033 -0.213849 -0.193743 Excited State S2: 1.124404 -0.204594 -0.030142 Excited State S3: 0.042831 0.144506 -0.307230 Excited State S4: -0.085568 -0.028079 -0.187110 Excited State S5: -1.194813 -0.077877 -0.042270 Excited State S6: -0.197335 0.026874 0.088942 Excited State S7: 0.277137 0.329002 -0.514746 Excited State S8: 0.108927 0.630417 -1.353927 Excited State S9: 0.421533 0.097560 -0.308158 Excited State S10: -0.292813 -0.092813 0.162835 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.052526 -0.149699 -0.164842 Excited State S2: -0.082481 0.258467 -0.172862 Excited State S3: -0.027790 0.209987 0.087200 Excited State S4: -0.003815 -0.453353 0.103725 Excited State S5: 0.087413 -0.598934 -0.280082 Excited State S6: -0.047606 -0.141269 0.246372 Excited State S7: -0.182005 0.656339 0.740226 Excited State S8: -0.104393 1.577745 0.587678 Excited State S9: 0.050987 0.588875 -0.287580 Excited State S10: -0.050528 -0.032645 -0.140608 One-Photon Absorption --------------------- Excited State S1: 0.13660002 a.u. 3.71708 eV Osc.Str. 0.1305 Excited State S2: 0.13782396 a.u. 3.75038 eV Osc.Str. 0.1096 Excited State S3: 0.16349377 a.u. 4.44889 eV Osc.Str. 0.0182 Excited State S4: 0.17734252 a.u. 4.82574 eV Osc.Str. 0.0068 Excited State S5: 0.18282890 a.u. 4.97503 eV Osc.Str. 0.1965 Excited State S6: 0.18620145 a.u. 5.06680 eV Osc.Str. 0.0064 Excited State S7: 0.19826339 a.u. 5.39502 eV Osc.Str. 0.0661 Excited State S8: 0.19914306 a.u. 5.41896 eV Osc.Str. 0.3210 Excited State S9: 0.20116525 a.u. 5.47399 eV Osc.Str. 0.0421 Excited State S10: 0.21565122 a.u. 5.86817 eV Osc.Str. 0.0186 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. 0.128453 a.u. 60.5585 [10**(-40) cgs] Excited State S2: Rot.Str. -0.140413 a.u. -66.1966 [10**(-40) cgs] Excited State S3: Rot.Str. 0.002364 a.u. 1.1144 [10**(-40) cgs] Excited State S4: Rot.Str. -0.006352 a.u. -2.9945 [10**(-40) cgs] Excited State S5: Rot.Str. -0.045959 a.u. -21.6672 [10**(-40) cgs] Excited State S6: Rot.Str. 0.027511 a.u. 12.9697 [10**(-40) cgs] Excited State S7: Rot.Str. -0.215532 a.u. -101.6110 [10**(-40) cgs] Excited State S8: Rot.Str. 0.187593 a.u. 88.4395 [10**(-40) cgs] Excited State S9: Rot.Str. 0.167563 a.u. 78.9966 [10**(-40) cgs] Excited State S10: Rot.Str. -0.005071 a.u. -2.3906 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- HOMO -> LUMO 0.7368 HOMO-2 -> LUMO 0.5258 HOMO-1 -> LUMO 0.3134 Excited state 2 --------------- HOMO -> LUMO -0.6485 HOMO-2 -> LUMO 0.6187 HOMO-1 -> LUMO 0.3353 Excited state 3 --------------- HOMO-3 -> LUMO 0.7092 HOMO -> LUMO+1 -0.5896 HOMO-4 -> LUMO+1 0.2419 Excited state 4 --------------- HOMO-1 -> LUMO 0.7946 HOMO-2 -> LUMO -0.3812 HOMO-1 -> LUMO+2 -0.2141 Excited state 5 --------------- HOMO -> LUMO+2 -0.8576 HOMO-4 -> LUMO 0.3405 HOMO -> LUMO+1 -0.2058 Excited state 6 --------------- HOMO-2 -> LUMO+1 -0.7652 HOMO-1 -> LUMO+1 -0.4027 HOMO-5 -> LUMO -0.2728 HOMO-1 -> LUMO -0.2310 Excited state 7 --------------- HOMO-4 -> LUMO 0.5313 HOMO-5 -> LUMO -0.4986 HOMO -> LUMO+1 0.3668 HOMO-3 -> LUMO 0.3387 Excited state 8 --------------- HOMO -> LUMO+1 0.6030 HOMO-4 -> LUMO -0.4358 HOMO-3 -> LUMO 0.4346 HOMO -> LUMO+2 -0.3472 Excited state 9 --------------- HOMO-5 -> LUMO 0.5879 HOMO-4 -> LUMO 0.5155 HOMO-2 -> LUMO+1 -0.2426 HOMO -> LUMO+2 0.2391 Excited state 10 ---------------- HOMO-1 -> LUMO+2 0.7522 HOMO-2 -> LUMO+2 0.4075 HOMO-2 -> LUMO -0.3011 !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 12:00:05 2026. ! !========================================================================================================================! ! Total execution time is 218.85 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!