!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Jun 3 15:29:52 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file pna-tpa.inp... * Info * @jobs * Info * task: response * Info * @end * Info * @method_settings * Info * xcfun: MN15 * Info * basis: def2-svpd * Info * @end * Info * @response * Info * property: tpa transition * Info * nstates: 5 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 2.737400000000 1.097600000000 -0.000700000000 O 2.737300000000 -1.097600000000 0.000300000000 N 2.129200000000 0.000000000000 -0.000100000000 N -3.490800000000 -0.000100000000 0.000100000000 C 0.709300000000 0.000000000000 0.000500000000 C -2.080400000000 0.000000000000 -0.000500000000 C 0.012000000000 1.208000000000 0.000500000000 C 0.011900000000 -1.208000000000 0.000100000000 C -1.382900000000 1.208000000000 0.000000000000 C -1.383000000000 -1.207900000000 -0.000400000000 H 0.521900000000 2.168000000000 0.000800000000 H 0.521800000000 -2.168000000000 0.000000000000 H -1.915400000000 2.155800000000 0.000300000000 H -1.915400000000 -2.155700000000 -0.000600000000 H -3.997000000000 0.875500000000 -0.001600000000 H -3.997000000000 -0.875600000000 -0.001900000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 16 Number of alpha electrons : 36 Number of beta electrons : 36 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVPD Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVPD Atom Contracted GTOs Primitive GTOs O (4S,3P,2D) (8S,5P,2D) N (4S,2P,2D) (8S,4P,2D) C (4S,2P,2D) (8S,4P,2D) H (2S,2P) (4S,2P) Contracted Basis Functions : 254 Primitive Basis Functions : 366 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 : MN15 Molecular Grid Level : 5 * Info * Nuclear repulsion energy: 493.9030007889 a.u. * Info * Using the MN15 functional. H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) * 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 363522 points generated in 0.24 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. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -488.604886505449 a.u. Time: 0.62 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 -491.148109985323 0.0000000000 0.49610527 0.02591156 0.00000000 2 -491.146696942220 0.0014130431 0.54207283 0.02322075 0.76685733 3 -491.173651785901 -0.0269548437 0.12489493 0.00588541 0.46650128 4 -491.175017715921 -0.0013659300 0.02059079 0.00069360 0.11595498 5 -491.175057420682 -0.0000397048 0.01144410 0.00050686 0.03190523 6 -491.175073813052 -0.0000163924 0.00443620 0.00021672 0.01614779 7 -491.175076539720 -0.0000027267 0.00087565 0.00003275 0.00531642 8 -491.175076630237 -0.0000000905 0.00032130 0.00001846 0.00115197 9 -491.175076645818 -0.0000000156 0.00007722 0.00000344 0.00054326 10 -491.175076646676 -0.0000000009 0.00004920 0.00000195 0.00012162 11 -491.175076646966 -0.0000000003 0.00001677 0.00000069 0.00006521 12 -491.175076646989 -0.0000000000 0.00001093 0.00000049 0.00001778 13 -491.175076647002 -0.0000000000 0.00000248 0.00000011 0.00000986 14 -491.175076647003 -0.0000000000 0.00000100 0.00000004 0.00000560 15 -491.175076647003 0.0000000000 0.00000018 0.00000001 0.00000125 * Info * Checkpoint written to file: pna-tpa_scf.h5 * Info * SCF results written to file: pna-tpa.h5 *** SCF converged in 15 iterations. Time: 33.26 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -491.1750766470 a.u. Electronic Energy : -985.0780774359 a.u. Nuclear Repulsion Energy : 493.9030007889 a.u. ------------------------------------ Gradient Norm : 0.0000001797 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. 32: -------------------------- Occupation: 2.000 Energy: -0.36090 a.u. ( 1 O 1p+1: 0.43) ( 1 O 2p+1: 0.27) ( 2 O 1p+1: 0.43) ( 2 O 2p+1: 0.27) ( 3 N 4s : -0.38) ( 5 C 3s : 0.28) ( 5 C 1p+1: 0.22) ( 5 C 2p+1: 0.21) ( 9 C 3s : -0.24) ( 10 C 3s : -0.24) Molecular Orbital No. 33: -------------------------- Occupation: 2.000 Energy: -0.34597 a.u. ( 1 O 1p0 : 0.46) ( 1 O 2p0 : 0.29) ( 2 O 1p0 : -0.46) ( 2 O 2p0 : -0.29) Molecular Orbital No. 34: -------------------------- Occupation: 2.000 Energy: -0.33603 a.u. ( 1 O 1p+1: -0.36) ( 1 O 1p-1: 0.33) ( 1 O 2p+1: -0.22) ( 1 O 2p-1: 0.23) ( 2 O 1p+1: 0.36) ( 2 O 1p-1: 0.33) ( 2 O 2p+1: 0.22) ( 2 O 2p-1: 0.23) ( 7 C 3s : -0.17) ( 8 C 3s : 0.17) Molecular Orbital No. 35: -------------------------- Occupation: 2.000 Energy: -0.32018 a.u. ( 7 C 1p0 : 0.30) ( 7 C 2p0 : 0.17) ( 8 C 1p0 : -0.30) ( 8 C 2p0 : -0.17) ( 9 C 1p0 : 0.30) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : -0.30) ( 10 C 2p0 : -0.18) Molecular Orbital No. 36: -------------------------- Occupation: 2.000 Energy: -0.27706 a.u. ( 4 N 1p0 : -0.38) ( 4 N 2p0 : 0.27) ( 5 C 1p0 : 0.31) ( 5 C 2p0 : 0.21) ( 6 C 1p0 : -0.20) ( 9 C 1p0 : -0.23) ( 10 C 1p0 : -0.23) Molecular Orbital No. 37: -------------------------- Occupation: 0.000 Energy: -0.07225 a.u. ( 1 O 1p0 : 0.31) ( 1 O 2p0 : 0.24) ( 2 O 1p0 : 0.31) ( 2 O 2p0 : 0.24) ( 3 N 1p0 : 0.41) ( 3 N 2p0 : -0.31) ( 6 C 1p0 : -0.23) ( 6 C 2p0 : -0.19) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) Molecular Orbital No. 38: -------------------------- Occupation: 0.000 Energy: -0.01636 a.u. ( 7 C 1p0 : 0.33) ( 7 C 2p0 : 0.29) ( 8 C 1p0 : -0.33) ( 8 C 2p0 : -0.29) ( 9 C 1p0 : -0.31) ( 9 C 2p0 : -0.27) ( 10 C 1p0 : 0.31) ( 10 C 2p0 : 0.27) Molecular Orbital No. 39: -------------------------- Occupation: 0.000 Energy: 0.02992 a.u. ( 1 O 1p0 : -0.16) ( 2 O 1p0 : -0.16) ( 3 N 1p0 : -0.34) ( 3 N 2p0 : 0.25) ( 5 C 1p0 : -0.33) ( 5 C 2p0 : -0.32) ( 6 C 1p0 : -0.39) ( 6 C 2p0 : -0.34) ( 9 C 1p0 : 0.17) ( 10 C 1p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 0.000 Energy: 0.04788 a.u. ( 1 O 4s : -0.27) ( 2 O 4s : -0.27) ( 3 N 3s : -0.22) ( 3 N 4s : 0.98) ( 3 N 2d+2: -0.17) ( 4 N 2s : 0.26) ( 4 N 4s : -4.97) ( 4 N 2d+2: 0.16) ( 5 C 3s : 0.57) ( 5 C 4s : -0.29) ( 5 C 2p+1: 0.35) ( 6 C 3s : -0.26) ( 6 C 4s : 1.32) ( 6 C 2p+1: 0.33) ( 6 C 2d+2: 0.97) ( 7 C 3s : -0.21) ( 7 C 4s : 0.47) ( 7 C 2p+1: 0.16) ( 7 C 2d+2: -0.34) ( 7 C 2d-2: 0.42) ( 8 C 3s : -0.21) ( 8 C 4s : 0.47) ( 8 C 2p+1: 0.16) ( 8 C 2d+2: -0.34) ( 8 C 2d-2: -0.42) ( 9 C 2s : 0.16) ( 9 C 3s : 0.47) ( 9 C 4s : -2.27) ( 9 C 2p-1: -0.28) ( 9 C 2d+2: 0.68) ( 9 C 2d-2: 0.66) ( 9 C 2d0 : 0.19) ( 10 C 2s : 0.16) ( 10 C 3s : 0.47) ( 10 C 4s : -2.27) ( 10 C 2p-1: 0.28) ( 10 C 2d+2: 0.68) ( 10 C 2d-2: -0.66) ( 10 C 2d0 : 0.19) ( 11 H 2s : -0.81) ( 12 H 2s : -0.81) ( 13 H 2s : 2.53) ( 13 H 2p+1: 0.47) ( 13 H 2p-1: -0.41) ( 14 H 2s : 2.53) ( 14 H 2p+1: 0.47) ( 14 H 2p-1: 0.41) ( 15 H 2s : 1.69) ( 15 H 2p+1: 0.45) ( 15 H 2p-1: -0.51) ( 16 H 2s : 1.69) ( 16 H 2p+1: 0.45) ( 16 H 2p-1: 0.51) Molecular Orbital No. 41: -------------------------- Occupation: 0.000 Energy: 0.07635 a.u. ( 1 O 3s : -0.18) ( 2 O 3s : -0.18) ( 3 N 3s : -0.66) ( 3 N 4s : 0.32) ( 3 N 2p+1: 0.23) ( 3 N 2d+2: -0.24) ( 3 N 2d0 : -0.22) ( 4 N 2s : -0.19) ( 4 N 3s : -0.35) ( 4 N 4s : 1.32) ( 4 N 2p+1: -0.25) ( 4 N 2d+2: -0.19) ( 5 C 3s : -0.43) ( 5 C 4s : 0.29) ( 5 C 2p+1: 0.56) ( 5 C 2d+2: 0.83) ( 6 C 3s : -0.55) ( 6 C 4s : 2.73) ( 6 C 2p+1: -1.11) ( 6 C 2d+2: -0.74) ( 6 C 2d0 : -0.30) ( 7 C 2s : 0.21) ( 7 C 3s : 1.45) ( 7 C 4s : -1.81) ( 7 C 2p-1: -0.28) ( 7 C 2d-2: -0.32) ( 7 C 2d0 : 0.34) ( 8 C 2s : 0.21) ( 8 C 3s : 1.45) ( 8 C 4s : -1.81) ( 8 C 2p-1: 0.28) ( 8 C 2d-2: 0.32) ( 8 C 2d0 : 0.34) ( 9 C 3s : 0.40) ( 9 C 4s : -1.54) ( 9 C 2p+1: 0.23) ( 9 C 2p-1: -0.26) ( 9 C 2d+2: -0.84) ( 10 C 3s : 0.39) ( 10 C 4s : -1.55) ( 10 C 2p+1: 0.24) ( 10 C 2p-1: 0.26) ( 10 C 2d+2: -0.83) ( 11 H 2s : 1.34) ( 11 H 2p-1: -0.39) ( 12 H 2s : 1.35) ( 12 H 2p-1: 0.39) ( 13 H 2s : -0.31) ( 13 H 2p+1: -0.29) ( 13 H 2p-1: -0.24) ( 14 H 2s : -0.30) ( 14 H 2p+1: -0.29) ( 14 H 2p-1: 0.24) ( 15 H 2s : -0.56) ( 15 H 2p+1: -0.34) ( 15 H 2p-1: 0.17) ( 16 H 2s : -0.56) ( 16 H 2p+1: -0.34) ( 16 H 2p-1: -0.17) Ground State Dipole Moment ---------------------------- X : -3.000483 a.u. -7.626467 Debye Y : -0.000103 a.u. -0.000262 Debye Z : -0.001859 a.u. -0.004725 Debye Total : 3.000484 a.u. 7.626469 Debye Quadratic Response Driver Setup ================================= ERI Screening Threshold : 1.0e-12 Convergance Threshold : 1.0e-04 Max. Number of Iterations : 150 Max. Number of Iterations : 150 Linear Response EigenSolver Setup =================================== Number of States : 5 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : MN15 Molecular Grid Level : 5 * Info * Using the MN15 functional. H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) * 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 * 15 gerade trial vectors in reduced space * Info * 15 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.23e-01 and 1.42e-01 * Info * 20 gerade trial vectors in reduced space * Info * 20 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 8.75e-02 and 2.89e-02 * Info * 25 gerade trial vectors in reduced space * Info * 25 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 3.58e-02 and 6.24e-03 * Info * 30 gerade trial vectors in reduced space * Info * 30 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.29e-02 and 1.23e-03 * Info * 35 gerade trial vectors in reduced space * Info * 35 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 4.16e-03 and 3.08e-04 * Info * 40 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 1.13e-03 and 7.73e-05 * Info * 44 gerade trial vectors in reduced space * Info * 44 ungerade trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 3.10e-04 and 3.87e-05 * Info * 46 gerade trial vectors in reduced space * Info * 46 ungerade trial vectors in reduced space *** Iteration: 8 * Residuals (Max,Min): 8.23e-05 and 2.67e-05 * Info * Checkpoint written to file: pna-tpa_rsp_tpatrans_rpa.h5 * Info * Time spent in writing checkpoint file: 0.05 sec *** Linear response converged in 8 iterations. Time: 90.93 sec Complex Response Solver Setup =============================== Number of Frequencies : 1 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : MN15 Molecular Grid Level : 5 * Info * Using the MN15 functional. H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) * 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 * 9 gerade trial vectors in reduced space * Info * 11 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 8.64e-01 and 4.77e-01 * Info * 18 gerade trial vectors in reduced space * Info * 22 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 1.45e-01 and 9.59e-02 * Info * 28 gerade trial vectors in reduced space * Info * 34 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 4.72e-02 and 1.48e-02 * Info * 38 gerade trial vectors in reduced space * Info * 46 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.05e-02 and 1.66e-03 * Info * 48 gerade trial vectors in reduced space * Info * 58 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 2.04e-03 and 3.00e-04 * Info * 59 gerade trial vectors in reduced space * Info * 70 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 2.95e-04 and 4.49e-05 * Info * 66 gerade trial vectors in reduced space * Info * 77 ungerade trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 6.09e-05 and 1.48e-05 * Info * Checkpoint written to file: pna-tpa_rsp_tpatrans_cpp.h5 * Info * Time spent in writing checkpoint file: 0.06 sec *** Complex response converged in 7 iterations. Time: 156.00 sec Fock Matrix Computation ========================= * Info * Processing 20 Fock builds... * Info * Time spent in Fock matrices: 52.61 sec * Info * Checkpoint written to file: pna-tpa_rsp_tpatrans_fock.h5 * Info * Time spent in writing checkpoint file: 0.01 sec Summary of Two-photon Absorption ================================== *** Time spent in quadratic response calculation: 300.61 sec *** Components of TPA Transition Moments (a.u.) -------------------------------------------------------------------------------------------- State Photon Energy Sxx Syy Szz Sxy Sxz Syz -------------------------------------------------------------------------------------------- 1 1.619585 eV -0.0270 0.0020 0.0001 0.0015 -0.0001 0.2084 2 1.994320 eV -0.0043 -0.0002 0.0002 -0.0048 -0.3840 -0.0000 3 2.055920 eV 109.0838 -5.4159 -0.5588 -0.0000 -0.0097 -0.0008 4 2.312411 eV 0.0078 0.0017 0.0002 -2.3831 -0.0008 -0.0009 5 2.610681 eV -0.0252 0.0001 0.0002 0.5844 -0.0008 0.0002 TPA Strength (Linear Polarization) -------------------------------------------------------------------------------------------- State Photon Energy TPA strength -------------------------------------------------------------------------------------------- 1 1.619585 eV 0.011725 a.u. 2 1.994320 eV 0.039339 a.u. 3 2.055920 eV 2299.289226 a.u. 4 2.312411 eV 1.514402 a.u. 5 2.610681 eV 0.091195 a.u. TPA Strength (Circular Polarization) -------------------------------------------------------------------------------------------- State Photon Energy TPA strength -------------------------------------------------------------------------------------------- 1 1.619585 eV 0.017484 a.u. 2 1.994320 eV 0.059006 a.u. 3 2.055920 eV 1677.016745 a.u. 4 2.312411 eV 2.271587 a.u. 5 2.610681 eV 0.136690 a.u. !========================================================================================================================! ! VeloxChem execution completed at Wed Jun 3 15:35:27 2026. ! !========================================================================================================================! ! Total execution time is 334.77 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. ! !========================================================================================================================!