!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 12:46:18 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file pna-tpacs.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 * Info * frequencies: 0.05-0.11 (0.0025) * 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 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -488.604886505449 a.u. Time: 0.53 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 0.02 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 -491.146696942219 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 0.03190522 6 -491.175073813051 -0.0000163924 0.00443620 0.00021672 0.01614779 7 -491.175076539720 -0.0000027267 0.00087565 0.00003275 0.00531642 8 -491.175076630238 -0.0000000905 0.00032130 0.00001846 0.00115197 9 -491.175076645818 -0.0000000156 0.00007722 0.00000344 0.00054326 10 -491.175076646675 -0.0000000009 0.00004920 0.00000195 0.00012162 11 -491.175076646966 -0.0000000003 0.00001677 0.00000069 0.00006521 12 -491.175076646988 -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-tpacs_scf.h5 * Info * SCF results written to file: pna-tpacs.h5 *** SCF converged in 15 iterations. Time: 30.50 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 Two-Photon Absorbtion Driver Setup ==================================== ERI Screening Threshold : 1.0e-12 Convergance Threshold : 1.0e-04 Max. Number of Iterations : 150 Damping Parameter : 4.556335e-03 Exchange-Correlation Functional : MN15 Molecular Grid Level : 5 Complex Response Solver Setup =============================== Number of Frequencies : 25 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 * 11 gerade trial vectors in reduced space * Info * 13 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 8.53e-01 and 4.71e-01 * Info * 22 gerade trial vectors in reduced space * Info * 26 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 1.40e-01 and 9.54e-02 * Info * 35 gerade trial vectors in reduced space * Info * 40 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 4.47e-02 and 1.40e-02 * Info * 49 gerade trial vectors in reduced space * Info * 54 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 7.84e-03 and 1.65e-03 * Info * 62 gerade trial vectors in reduced space * Info * 69 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 1.42e-03 and 3.06e-04 * Info * 77 gerade trial vectors in reduced space * Info * 84 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 2.12e-04 and 5.32e-05 * Info * 82 gerade trial vectors in reduced space * Info * 89 ungerade trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 8.38e-05 and 3.83e-05 * Info * Checkpoint written to file: pna-tpacs_rsp_tpa_1.h5 * Info * Time spent in writing checkpoint file: 0.07 sec *** Complex response converged in 7 iterations. Time: 158.38 sec Fock Matrix Computation ========================= * Info * Processing 150 Fock builds... * Info * Time spent in Fock matrices: 315.32 sec * Info * Checkpoint written to file: pna-tpacs_rsp_tpa_fock_1_red.h5 * Info * Time spent in writing checkpoint file: 0.05 sec Complex Response Solver Setup =============================== Number of Frequencies : 25 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 * 84 gerade trial vectors in reduced space * Info * 83 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 1.86e-01 and 9.28e-02 * Info * 154 gerade trial vectors in reduced space * Info * 159 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 3.51e-02 and 7.56e-03 * Info * 224 gerade trial vectors in reduced space * Info * 229 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 5.93e-03 and 8.18e-04 * Info * 295 gerade trial vectors in reduced space * Info * 297 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 7.42e-04 and 7.92e-05 * Info * 362 gerade trial vectors in reduced space * Info * 364 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 1.10e-04 and 6.25e-06 * Info * 364 gerade trial vectors in reduced space * Info * 366 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 9.97e-05 and 6.25e-06 * Info * Checkpoint written to file: pna-tpacs_rsp_tpa_2_red.h5 * Info * Time spent in writing checkpoint file: 0.25 sec *** Complex response converged in 6 iterations. Time: 688.86 sec Fock Matrix Computation ========================= * Info * Processing 150 Fock builds... * Info * Time spent in Fock matrices: 449.36 sec * Info * Checkpoint written to file: pna-tpacs_rsp_tpa_fock_2_red.h5 * Info * Time spent in writing checkpoint file: 0.08 sec TPA Summary (Reduced Expression) ================================== Photon Energy Re(gamma) Im(gamma) TPA cross-section ---------------------------------------------------------------------------------- 1.36057 eV 40105.59862651 4031.41478381 0.04018903 GM 1.42860 eV 44921.25769310 4977.73245154 0.05470918 GM 1.49663 eV 50901.13834000 6273.78758106 0.07567723 GM 1.56465 eV 58489.81185059 8119.25170971 0.10704385 GM 1.63268 eV 68388.55163198 10877.98071501 0.15615677 GM 1.70071 eV 81774.72410092 15271.91491083 0.23788308 GM 1.76874 eV 100737.05676612 22911.23491175 0.38599816 GM 1.83677 eV 129230.58012375 37922.25371643 0.68898809 GM 1.90480 eV 174680.64083015 73279.74338786 1.43182535 GM 1.97283 eV 239736.88323309 180872.07776646 3.79103303 GM 2.04085 eV 114670.56793575 475729.10009224 10.67068434 GM 2.10888 eV -247394.90647386 291287.97967669 6.97647426 GM 2.17691 eV -201340.57681004 105598.17604070 2.69492336 GM 2.24494 eV -144287.01673404 50397.03172609 1.36780089 GM 2.31297 eV -107979.18461875 29837.92744699 0.85963984 GM 2.38100 eV -83413.71448985 20191.58290591 0.61644807 GM 2.44902 eV -64972.12712299 15307.35016692 0.49441890 GM 2.51705 eV -49955.19075905 12828.35385507 0.43768778 GM 2.58508 eV -36659.70691184 11775.95377356 0.42379256 GM 2.65311 eV -23918.74746214 11735.83772283 0.44487024 GM 2.72114 eV -10711.29583466 12643.95632069 0.50418859 GM 2.78917 eV 3946.20714066 14726.73652299 0.61697032 GM 2.85720 eV 21120.31038737 18699.43217253 0.82208561 GM 2.92522 eV 41886.45377761 24986.73690229 1.15142724 GM 2.99325 eV 70920.17171586 36847.56052023 1.77788694 GM *** Note: The reduced expression is an approximation to the second-order nonlinear hyperpolarizability (gamma) and is intended for use in one-photon off-resonance regions. Reference: K. Ahmadzadeh, M. Scott, M. Brand, O. Vahtras, X. Li, Z. Rinkevicius, and P. Norman, J. Chem. Phys. 154, 024111 (2021) *** Time spent in TPA calculation: 1621.44 sec *** !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 13:13:51 2026. ! !========================================================================================================================! ! Total execution time is 1652.84 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. ! !========================================================================================================================!