!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Jun 3 11:06:03 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file xas-cvs.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 * core_excitation: yes * Info * num_core_orbitals: 8 * Info * nstates: 20 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 1.326024532622 0.471089167011 -1.154937296389 C 0.484399509715 0.908494386259 0.037569541020 C 0.270494167717 -0.188493907246 1.053914467110 O 0.701245126416 -1.308212251798 0.971080711541 C -0.582260522270 0.210893702941 2.291730106998 F -0.731967860619 -0.799813015071 3.135965340271 F -1.800383044157 0.625073687043 1.897202571864 F 0.003899498844 1.231896946553 2.943599980006 H 1.453639490166 1.302028888463 -1.864264306255 H 0.853135331881 -0.368249103011 -1.686230702784 H 2.322713498820 0.134038471332 -0.833394707486 H 0.936346512410 1.764030447212 0.571699332428 H -0.514670521097 1.267150587304 -0.270103071648 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 13 Number of alpha electrons : 32 Number of beta electrons : 32 * 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) O (3S,2P,1D) (7S,4P,1D) F (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 137 Primitive Basis Functions : 227 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: 409.9100889659 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 190914 points generated in 0.14 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: -526.938455740283 a.u. Time: 0.35 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. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -529.586728466450 0.0000000000 0.53374620 0.03593589 0.00000000 2 -529.603124499110 -0.0163960327 0.34722120 0.01846824 0.24699450 3 -529.612890240900 -0.0097657418 0.11504978 0.00660439 0.11657923 4 -529.613961545143 -0.0010713042 0.02982386 0.00173799 0.03726681 5 -529.614036248887 -0.0000747037 0.00809739 0.00064678 0.01189255 6 -529.614042270129 -0.0000060212 0.00116613 0.00004845 0.00281801 7 -529.614042478615 -0.0000002085 0.00038410 0.00002043 0.00090265 8 -529.614042496457 -0.0000000178 0.00012919 0.00000627 0.00018292 9 -529.614042498603 -0.0000000021 0.00004534 0.00000240 0.00009678 10 -529.614042498793 -0.0000000002 0.00001186 0.00000045 0.00002019 11 -529.614042498810 -0.0000000000 0.00000290 0.00000015 0.00000634 12 -529.614042498811 -0.0000000000 0.00000064 0.00000003 0.00000258 * Info * Checkpoint written to file: xas-cvs_scf.h5 * Info * SCF results written to file: xas-cvs.h5 *** SCF converged in 12 iterations. Time: 5.81 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -529.6140424988 a.u. Electronic Energy : -939.5241314647 a.u. Nuclear Repulsion Energy : 409.9100889659 a.u. ------------------------------------ Gradient Norm : 0.0000006381 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. 28: -------------------------- Occupation: 2.000 Energy: -0.47293 a.u. ( 1 C 1p+1: 0.20) ( 3 C 1p+1: -0.25) ( 4 O 1p+1: -0.35) ( 4 O 1p0 : -0.20) ( 4 O 2p+1: -0.22) ( 10 H 1s : -0.16) ( 11 H 1s : 0.16) Molecular Orbital No. 29: -------------------------- Occupation: 2.000 Energy: -0.46119 a.u. ( 1 C 1p0 : 0.32) ( 2 C 1p+1: 0.16) ( 2 C 1p0 : -0.22) ( 3 C 1p0 : 0.18) ( 4 O 1p0 : 0.18) ( 6 F 1p0 : -0.16) ( 9 H 1s : -0.27) Molecular Orbital No. 30: -------------------------- Occupation: 2.000 Energy: -0.45015 a.u. ( 1 C 1p-1: 0.36) ( 2 C 1p-1: -0.20) ( 9 H 1s : 0.22) ( 10 H 1s : -0.20) ( 11 H 1s : -0.20) Molecular Orbital No. 31: -------------------------- Occupation: 2.000 Energy: -0.42831 a.u. ( 1 C 1p+1: 0.25) ( 2 C 1p+1: -0.24) ( 4 O 1p+1: 0.17) ( 10 H 1s : -0.23) ( 11 H 1s : 0.23) ( 12 H 1s : -0.24) ( 13 H 1s : 0.24) Molecular Orbital No. 32: -------------------------- Occupation: 2.000 Energy: -0.35142 a.u. ( 2 C 3s : 0.29) ( 2 C 1p-1: -0.19) ( 2 C 2p-1: -0.18) ( 3 C 1p0 : -0.15) ( 4 O 1p+1: -0.23) ( 4 O 1p0 : 0.47) ( 4 O 2p+1: -0.16) ( 4 O 2p0 : 0.34) ( 5 C 2s : -0.18) ( 5 C 3s : -0.17) ( 5 C 1p0 : 0.20) Molecular Orbital No. 33: -------------------------- Occupation: 0.000 Energy: -0.00279 a.u. ( 3 C 1p+1: 0.42) ( 3 C 1p0 : 0.24) ( 3 C 2p+1: 0.39) ( 3 C 2p0 : 0.23) ( 4 O 1p+1: -0.35) ( 4 O 1p0 : -0.20) ( 4 O 2p+1: -0.36) ( 4 O 2p0 : -0.21) ( 12 H 2s : -0.23) ( 13 H 2s : 0.23) Molecular Orbital No. 34: -------------------------- Occupation: 0.000 Energy: 0.09279 a.u. ( 1 C 3s : -1.85) ( 1 C 2p+1: -0.16) ( 1 C 2p0 : 0.23) ( 2 C 3s : -1.48) ( 2 C 2p+1: 0.34) ( 2 C 2p-1: -0.44) ( 2 C 2p0 : -0.33) ( 3 C 3s : 0.77) ( 4 O 3s : -0.26) ( 5 C 2p0 : 0.17) ( 9 H 2s : 0.91) ( 10 H 2s : 0.75) ( 11 H 2s : 0.75) ( 12 H 2s : 1.02) ( 13 H 2s : 1.02) Molecular Orbital No. 35: -------------------------- Occupation: 0.000 Energy: 0.14075 a.u. ( 1 C 3s : -2.68) ( 1 C 2p0 : -0.21) ( 2 C 3s : 2.54) ( 2 C 2p-1: 0.24) ( 2 C 2p0 : -0.30) ( 3 C 2p0 : 0.20) ( 5 C 3s : -0.38) ( 7 F 3s : 0.15) ( 8 F 3s : 0.15) ( 9 H 2s : 0.59) ( 10 H 2s : 1.08) ( 11 H 2s : 1.08) ( 12 H 2s : -1.12) ( 13 H 2s : -1.12) Molecular Orbital No. 36: -------------------------- Occupation: 0.000 Energy: 0.14605 a.u. ( 1 C 1p+1: -0.15) ( 1 C 2p+1: -0.34) ( 1 C 2p0 : -0.20) ( 2 C 1p+1: -0.26) ( 2 C 1p0 : -0.15) ( 2 C 2p+1: -0.84) ( 2 C 2p-1: -0.29) ( 2 C 2p0 : -0.49) ( 5 C 2p+1: 0.16) ( 10 H 2s : -0.75) ( 11 H 2s : 0.75) ( 12 H 2s : 1.34) ( 13 H 2s : -1.34) Molecular Orbital No. 37: -------------------------- Occupation: 0.000 Energy: 0.16690 a.u. ( 1 C 3s : 0.42) ( 1 C 1p-1: 0.31) ( 1 C 2p+1: -0.19) ( 1 C 2p-1: 1.18) ( 1 C 2p0 : -0.38) ( 2 C 3s : -0.88) ( 2 C 2p-1: -0.15) ( 3 C 3s : 0.80) ( 5 C 3s : -0.38) ( 5 C 2p+1: -0.19) ( 5 C 2p-1: 0.21) ( 5 C 2p0 : 0.20) ( 9 H 2s : -1.93) ( 10 H 2s : 0.80) ( 11 H 2s : 0.81) ( 12 H 2s : 0.31) ( 13 H 2s : 0.31) Ground State Dipole Moment ---------------------------- X : 0.122104 a.u. 0.310358 Debye Y : 0.740678 a.u. 1.882616 Debye Z : -0.649208 a.u. -1.650122 Debye Total : 0.992464 a.u. 2.522591 Debye Linear Response EigenSolver Setup =================================== Number of States : 20 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 190914 points generated in 0.09 sec. * Info * Processing 40 Fock builds... * Info * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space * Info * 1.35 MB of memory used for subspace procedure on the master node * Info * 100.85 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 1.13e-01 and 2.87e-02 Excitation 1 : 10.12518320 Residual Norm: 0.05685842 Excitation 2 : 10.14423703 Residual Norm: 0.09883894 Excitation 3 : 10.14659361 Residual Norm: 0.02872819 Excitation 4 : 10.21680923 Residual Norm: 0.09878303 Excitation 5 : 10.23043316 Residual Norm: 0.09845751 Excitation 6 : 10.25463343 Residual Norm: 0.11130797 Excitation 7 : 10.25636514 Residual Norm: 0.10872345 Excitation 8 : 10.26537540 Residual Norm: 0.11322469 Excitation 9 : 10.28018925 Residual Norm: 0.08779479 Excitation 10 : 10.29020528 Residual Norm: 0.08649717 Excitation 11 : 10.30683796 Residual Norm: 0.07380411 Excitation 12 : 10.31257636 Residual Norm: 0.10126689 Excitation 13 : 10.31909033 Residual Norm: 0.09050023 Excitation 14 : 10.33421020 Residual Norm: 0.07229146 Excitation 15 : 10.34117032 Residual Norm: 0.06559157 Excitation 16 : 10.34498541 Residual Norm: 0.07055622 Excitation 17 : 10.34656349 Residual Norm: 0.07625607 Excitation 18 : 10.36060385 Residual Norm: 0.10022318 Excitation 19 : 10.37937339 Residual Norm: 0.06905981 Excitation 20 : 10.38817435 Residual Norm: 0.07395247 * Info * Processing 20 Fock builds... * Info * 60 gerade trial vectors in reduced space * Info * 60 ungerade trial vectors in reduced space * Info * 1.88 MB of memory used for subspace procedure on the master node * Info * 100.87 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 3.55e-02 and 2.38e-03 Excitation 1 : 10.12438378 Residual Norm: 0.00401063 Excitation 2 : 10.14148120 Residual Norm: 0.01056242 Excitation 3 : 10.14639599 Residual Norm: 0.00237841 Excitation 4 : 10.21531785 Residual Norm: 0.01184517 Excitation 5 : 10.22776115 Residual Norm: 0.01300140 Excitation 6 : 10.24948026 Residual Norm: 0.01139089 Excitation 7 : 10.25100831 Residual Norm: 0.01052000 Excitation 8 : 10.25944678 Residual Norm: 0.01150752 Excitation 9 : 10.27794163 Residual Norm: 0.01609947 Excitation 10 : 10.28759912 Residual Norm: 0.01591585 Excitation 11 : 10.30455747 Residual Norm: 0.00517936 Excitation 12 : 10.30798823 Residual Norm: 0.01124644 Excitation 13 : 10.31645923 Residual Norm: 0.01974598 Excitation 14 : 10.33206557 Residual Norm: 0.00871896 Excitation 15 : 10.33929424 Residual Norm: 0.00542280 Excitation 16 : 10.34184369 Residual Norm: 0.01921494 Excitation 17 : 10.34198290 Residual Norm: 0.03547476 Excitation 18 : 10.35635128 Residual Norm: 0.03488627 Excitation 19 : 10.37719986 Residual Norm: 0.01486755 Excitation 20 : 10.38559817 Residual Norm: 0.01495018 * Info * Processing 20 Fock builds... * Info * 80 gerade trial vectors in reduced space * Info * 80 ungerade trial vectors in reduced space * Info * 2.42 MB of memory used for subspace procedure on the master node * Info * 100.91 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 5.61e-03 and 3.07e-04 Excitation 1 : 10.12438063 Residual Norm: 0.00031336 Excitation 2 : 10.14146370 Residual Norm: 0.00077945 Excitation 3 : 10.14639448 Residual Norm: 0.00030708 Excitation 4 : 10.21531302 Residual Norm: 0.00047380 Excitation 5 : 10.22775132 Residual Norm: 0.00112636 Excitation 6 : 10.24946866 Residual Norm: 0.00093830 Excitation 7 : 10.25098764 Residual Norm: 0.00154902 Excitation 8 : 10.25942163 Residual Norm: 0.00190919 Excitation 9 : 10.27791334 Residual Norm: 0.00108024 Excitation 10 : 10.28757043 Residual Norm: 0.00185419 Excitation 11 : 10.30455317 Residual Norm: 0.00064591 Excitation 12 : 10.30796026 Residual Norm: 0.00184314 Excitation 13 : 10.31642511 Residual Norm: 0.00182661 Excitation 14 : 10.33205486 Residual Norm: 0.00094731 Excitation 15 : 10.33928326 Residual Norm: 0.00107270 Excitation 16 : 10.34153377 Residual Norm: 0.00560801 Excitation 17 : 10.34171908 Residual Norm: 0.00346392 Excitation 18 : 10.35622789 Residual Norm: 0.00412329 Excitation 19 : 10.37708535 Residual Norm: 0.00350123 Excitation 20 : 10.38552059 Residual Norm: 0.00475570 * Info * Processing 20 Fock builds... * Info * 100 gerade trial vectors in reduced space * Info * 100 ungerade trial vectors in reduced space * Info * 2.96 MB of memory used for subspace procedure on the master node * Info * 100.93 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 2.33e-03 and 1.30e-05 Excitation 1 : 10.12438061 Residual Norm: 0.00002595 converged Excitation 2 : 10.14146367 Residual Norm: 0.00003768 converged Excitation 3 : 10.14639446 Residual Norm: 0.00001295 converged Excitation 4 : 10.21531301 Residual Norm: 0.00003189 converged Excitation 5 : 10.22775121 Residual Norm: 0.00011342 Excitation 6 : 10.24946857 Residual Norm: 0.00008877 converged Excitation 7 : 10.25098734 Residual Norm: 0.00011007 Excitation 8 : 10.25942128 Residual Norm: 0.00021703 Excitation 9 : 10.27791314 Residual Norm: 0.00007447 converged Excitation 10 : 10.28757004 Residual Norm: 0.00020889 Excitation 11 : 10.30455310 Residual Norm: 0.00002621 converged Excitation 12 : 10.30795997 Residual Norm: 0.00018530 Excitation 13 : 10.31642484 Residual Norm: 0.00019813 Excitation 14 : 10.33205476 Residual Norm: 0.00010393 Excitation 15 : 10.33928311 Residual Norm: 0.00004748 converged Excitation 16 : 10.34152516 Residual Norm: 0.00077962 Excitation 17 : 10.34171570 Residual Norm: 0.00086306 Excitation 18 : 10.35622618 Residual Norm: 0.00061550 Excitation 19 : 10.37708262 Residual Norm: 0.00042227 Excitation 20 : 10.38550991 Residual Norm: 0.00232719 * Info * Processing 11 Fock builds... * Info * 111 gerade trial vectors in reduced space * Info * 111 ungerade trial vectors in reduced space * Info * 3.25 MB of memory used for subspace procedure on the master node * Info * 100.90 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 2.63e-04 and 7.24e-06 Excitation 1 : 10.12438061 Residual Norm: 0.00000951 converged Excitation 2 : 10.14146367 Residual Norm: 0.00003760 converged Excitation 3 : 10.14639446 Residual Norm: 0.00001734 converged Excitation 4 : 10.21531301 Residual Norm: 0.00002925 converged Excitation 5 : 10.22775121 Residual Norm: 0.00001199 converged Excitation 6 : 10.24946857 Residual Norm: 0.00005972 converged Excitation 7 : 10.25098734 Residual Norm: 0.00000724 converged Excitation 8 : 10.25942128 Residual Norm: 0.00000878 converged Excitation 9 : 10.27791314 Residual Norm: 0.00007987 converged Excitation 10 : 10.28757003 Residual Norm: 0.00002460 converged Excitation 11 : 10.30455310 Residual Norm: 0.00002059 converged Excitation 12 : 10.30795997 Residual Norm: 0.00001257 converged Excitation 13 : 10.31642483 Residual Norm: 0.00001290 converged Excitation 14 : 10.33205476 Residual Norm: 0.00002946 converged Excitation 15 : 10.33928311 Residual Norm: 0.00002150 converged Excitation 16 : 10.34152503 Residual Norm: 0.00010317 Excitation 17 : 10.34171557 Residual Norm: 0.00011562 Excitation 18 : 10.35622617 Residual Norm: 0.00004958 converged Excitation 19 : 10.37708260 Residual Norm: 0.00004000 converged Excitation 20 : 10.38550905 Residual Norm: 0.00026306 * Info * Processing 3 Fock builds... * Info * 114 gerade trial vectors in reduced space * Info * 114 ungerade trial vectors in reduced space * Info * 3.34 MB of memory used for subspace procedure on the master node * Info * 100.89 GB of memory available for the solver on the master node *** Iteration: 6 * Residuals (Max,Min): 7.99e-05 and 7.24e-06 Excitation 1 : 10.12438061 Residual Norm: 0.00000951 converged Excitation 2 : 10.14146367 Residual Norm: 0.00003754 converged Excitation 3 : 10.14639446 Residual Norm: 0.00001734 converged Excitation 4 : 10.21531301 Residual Norm: 0.00002927 converged Excitation 5 : 10.22775121 Residual Norm: 0.00001241 converged Excitation 6 : 10.24946857 Residual Norm: 0.00005970 converged Excitation 7 : 10.25098734 Residual Norm: 0.00000724 converged Excitation 8 : 10.25942128 Residual Norm: 0.00000878 converged Excitation 9 : 10.27791314 Residual Norm: 0.00007991 converged Excitation 10 : 10.28757003 Residual Norm: 0.00002345 converged Excitation 11 : 10.30455310 Residual Norm: 0.00002059 converged Excitation 12 : 10.30795997 Residual Norm: 0.00001244 converged Excitation 13 : 10.31642483 Residual Norm: 0.00001208 converged Excitation 14 : 10.33205476 Residual Norm: 0.00002960 converged Excitation 15 : 10.33928311 Residual Norm: 0.00002149 converged Excitation 16 : 10.34152503 Residual Norm: 0.00001016 converged Excitation 17 : 10.34171557 Residual Norm: 0.00001017 converged Excitation 18 : 10.35622617 Residual Norm: 0.00004910 converged Excitation 19 : 10.37708260 Residual Norm: 0.00004010 converged Excitation 20 : 10.38550904 Residual Norm: 0.00004023 converged * Info * Checkpoint written to file: xas-cvs_rsp.h5 * Info * Time spent in writing checkpoint file: 0.02 sec *** Linear response converged in 6 iterations. Time: 56.68 sec * Info * Response solution vectors written to file: xas-cvs.h5 Electric Transition Dipole Moments (dipole length, a.u.) -------------------------------------------------------- X Y Z Excited State S1: -0.003397 -0.001165 -0.001963 Excited State S2: -0.076544 -0.026165 -0.044342 Excited State S3: 0.000613 0.000217 0.000382 Excited State S4: 0.012904 0.002821 -0.023932 Excited State S5: 0.017983 -0.037066 -0.009101 Excited State S6: -0.007424 0.059446 -0.021063 Excited State S7: -0.050243 -0.016571 -0.029284 Excited State S8: -0.058341 -0.020055 -0.033793 Excited State S9: 0.005412 -0.018110 0.001368 Excited State S10: 0.005672 0.025207 -0.024887 Excited State S11: -0.023409 -0.008178 -0.013886 Excited State S12: 0.034721 -0.011860 -0.052663 Excited State S13: -0.001038 0.022519 -0.011579 Excited State S14: -0.014425 0.014284 0.016524 Excited State S15: -0.014381 -0.004959 -0.008213 Excited State S16: -0.030188 -0.010295 -0.017430 Excited State S17: -0.005014 0.007224 0.004303 Excited State S18: -0.012420 -0.033695 0.041517 Excited State S19: -0.010941 0.018463 0.007888 Excited State S20: 0.007489 -0.021081 -0.000531 Electric Transition Dipole Moments (dipole velocity, a.u.) ---------------------------------------------------------- X Y Z Excited State S1: -0.002559 -0.000877 -0.001477 Excited State S2: -0.075486 -0.025801 -0.043728 Excited State S3: 0.000701 0.000246 0.000432 Excited State S4: 0.013032 0.002560 -0.024002 Excited State S5: 0.018241 -0.038054 -0.008960 Excited State S6: -0.008128 0.060877 -0.020667 Excited State S7: -0.051349 -0.016933 -0.029918 Excited State S8: -0.059357 -0.020406 -0.034389 Excited State S9: 0.003569 -0.017001 0.003891 Excited State S10: 0.003800 0.026934 -0.022683 Excited State S11: -0.023791 -0.008307 -0.014103 Excited State S12: 0.034086 -0.011472 -0.051793 Excited State S13: -0.000921 0.021613 -0.011244 Excited State S14: -0.014603 0.014687 0.016595 Excited State S15: -0.014562 -0.005015 -0.008317 Excited State S16: -0.030105 -0.010268 -0.017382 Excited State S17: -0.005140 0.008789 0.003600 Excited State S18: -0.012630 -0.031884 0.040811 Excited State S19: -0.011158 0.018607 0.008175 Excited State S20: 0.007070 -0.019155 -0.000943 Magnetic Transition Dipole Moments (a.u.) ----------------------------------------- X Y Z Excited State S1: -0.010934 0.003757 0.016712 Excited State S2: 0.342091 -0.650362 -0.206797 Excited State S3: 0.005214 -0.014143 -0.000435 Excited State S4: -0.077462 0.162996 -0.024671 Excited State S5: -0.063604 0.048989 -0.337562 Excited State S6: 0.589387 0.357005 0.820555 Excited State S7: -0.328342 0.985564 0.005099 Excited State S8: -0.296748 0.161377 0.416524 Excited State S9: -0.174219 -0.090585 -0.236027 Excited State S10: -0.207543 0.109092 0.094767 Excited State S11: -0.158219 0.448611 0.002646 Excited State S12: -0.368934 0.284712 -0.305861 Excited State S13: -0.105992 0.053266 0.111074 Excited State S14: 0.144686 -0.082844 0.200649 Excited State S15: -0.072824 0.036969 0.105249 Excited State S16: 0.193618 -0.771699 0.120458 Excited State S17: -0.096345 -0.062266 0.014269 Excited State S18: 0.374147 -0.198212 -0.039068 Excited State S19: 0.247546 0.019751 0.292928 Excited State S20: 0.208636 0.078635 -0.032663 One-Photon Absorption --------------------- Excited State S1: 10.12438061 a.u. 275.49843 eV Osc.Str. 0.0001 Excited State S2: 10.14146367 a.u. 275.96328 eV Osc.Str. 0.0575 Excited State S3: 10.14639446 a.u. 276.09746 eV Osc.Str. 0.0000 Excited State S4: 10.21531301 a.u. 277.97283 eV Osc.Str. 0.0051 Excited State S5: 10.22775121 a.u. 278.31129 eV Osc.Str. 0.0121 Excited State S6: 10.24946857 a.u. 278.90225 eV Osc.Str. 0.0276 Excited State S7: 10.25098734 a.u. 278.94358 eV Osc.Str. 0.0250 Excited State S8: 10.25942128 a.u. 279.17308 eV Osc.Str. 0.0338 Excited State S9: 10.27791314 a.u. 279.67626 eV Osc.Str. 0.0025 Excited State S10: 10.28757003 a.u. 279.93904 eV Osc.Str. 0.0088 Excited State S11: 10.30455310 a.u. 280.40117 eV Osc.Str. 0.0055 Excited State S12: 10.30795997 a.u. 280.49388 eV Osc.Str. 0.0283 Excited State S13: 10.31642483 a.u. 280.72422 eV Osc.Str. 0.0044 Excited State S14: 10.33205476 a.u. 281.14953 eV Osc.Str. 0.0047 Excited State S15: 10.33928311 a.u. 281.34623 eV Osc.Str. 0.0021 Excited State S16: 10.34152503 a.u. 281.40723 eV Osc.Str. 0.0091 Excited State S17: 10.34171557 a.u. 281.41242 eV Osc.Str. 0.0007 Excited State S18: 10.35622617 a.u. 281.80727 eV Osc.Str. 0.0208 Excited State S19: 10.37708260 a.u. 282.37480 eV Osc.Str. 0.0036 Excited State S20: 10.38550904 a.u. 282.60410 eV Osc.Str. 0.0035 Electronic Circular Dichroism ----------------------------- Excited State S1: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S2: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S3: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S4: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S5: Rot.Str. 0.000000 a.u. 0.0000 [10**(-40) cgs] Excited State S6: Rot.Str. -0.000016 a.u. -0.0074 [10**(-40) cgs] Excited State S7: Rot.Str. 0.000019 a.u. 0.0088 [10**(-40) cgs] Excited State S8: Rot.Str. -0.000003 a.u. -0.0014 [10**(-40) cgs] Excited State S9: Rot.Str. 0.000000 a.u. 0.0000 [10**(-40) cgs] Excited State S10: Rot.Str. 0.000000 a.u. 0.0000 [10**(-40) cgs] Excited State S11: Rot.Str. 0.000000 a.u. 0.0001 [10**(-40) cgs] Excited State S12: Rot.Str. -0.000000 a.u. -0.0001 [10**(-40) cgs] Excited State S13: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S14: Rot.Str. 0.000000 a.u. 0.0001 [10**(-40) cgs] Excited State S15: Rot.Str. -0.000000 a.u. -0.0002 [10**(-40) cgs] Excited State S16: Rot.Str. 0.000001 a.u. 0.0005 [10**(-40) cgs] Excited State S17: Rot.Str. -0.000001 a.u. -0.0003 [10**(-40) cgs] Excited State S18: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S19: Rot.Str. -0.000000 a.u. -0.0000 [10**(-40) cgs] Excited State S20: Rot.Str. -0.000000 a.u. -0.0001 [10**(-40) cgs] Character of excitations: Excited state 1 --------------- core_7 -> LUMO 0.9971 Excited state 2 --------------- core_6 -> LUMO -0.9939 Excited state 3 --------------- core_8 -> LUMO -0.9983 Excited state 4 --------------- core_8 -> LUMO+1 -0.9636 Excited state 5 --------------- core_7 -> LUMO+1 0.9526 core_7 -> LUMO+2 -0.2392 Excited state 6 --------------- core_8 -> LUMO+4 0.8748 core_8 -> LUMO+2 0.4631 Excited state 7 --------------- core_8 -> LUMO+3 0.8061 core_8 -> LUMO+5 0.5788 Excited state 8 --------------- core_7 -> LUMO+3 0.9602 core_7 -> LUMO+5 -0.2267 Excited state 9 --------------- core_8 -> LUMO+2 0.8548 core_8 -> LUMO+4 -0.4474 Excited state 10 ---------------- core_7 -> LUMO+2 0.9095 core_7 -> LUMO+8 -0.2090 core_7 -> LUMO+1 0.2063 Excited state 11 ---------------- core_8 -> LUMO+5 0.7957 core_8 -> LUMO+3 -0.5834 Excited state 12 ---------------- core_8 -> LUMO+6 -0.7782 core_8 -> LUMO+10 0.4886 core_8 -> LUMO+7 -0.2837 Excited state 13 ---------------- core_7 -> LUMO+4 0.9160 core_7 -> LUMO+6 0.2959 Excited state 14 ---------------- core_7 -> LUMO+6 0.8528 core_7 -> LUMO+4 -0.2912 core_7 -> LUMO+10 -0.2491 Excited state 15 ---------------- core_7 -> LUMO+5 -0.9672 core_7 -> LUMO+3 -0.2365 Excited state 16 ---------------- core_5 -> LUMO -0.9865 Excited state 17 ---------------- core_6 -> LUMO+1 -0.9277 core_6 -> LUMO+6 0.3381 Excited state 18 ---------------- core_7 -> LUMO+8 0.7107 core_7 -> LUMO+7 -0.4237 core_7 -> LUMO+10 -0.3677 core_7 -> LUMO+2 0.2498 core_7 -> LUMO+4 0.2436 Excited state 19 ---------------- core_8 -> LUMO+8 0.7700 core_8 -> LUMO+7 -0.4534 core_8 -> LUMO+10 -0.3577 Excited state 20 ---------------- core_6 -> LUMO+6 -0.7277 core_6 -> LUMO+2 0.5638 core_6 -> LUMO+4 -0.2991 core_6 -> LUMO+1 -0.2018 !========================================================================================================================! ! VeloxChem execution completed at Wed Jun 3 11:07:06 2026. ! !========================================================================================================================! ! Total execution time is 63.04 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. ! !========================================================================================================================!