!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Tue Jun 2 12:07:01 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file pna-GS-dipole.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * basis: def2-svp * 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-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (7S,4P,1D) N (3S,2P,1D) (7S,4P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 170 Primitive Basis Functions : 282 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Hartree-Fock 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 * Info * Nuclear repulsion energy: 493.9030007889 a.u. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.01 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: -488.592567247947 a.u. Time: 0.50 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. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -488.812539398243 0.0000000000 0.24466269 0.01807103 0.00000000 2 -488.818101765038 -0.0055623668 0.13061048 0.01246708 0.13802843 3 -488.819521473437 -0.0014197084 0.03157301 0.00204613 0.03802162 4 -488.819634003321 -0.0001125299 0.00846369 0.00047315 0.01194059 5 -488.819644938849 -0.0000109355 0.00260317 0.00021588 0.00499699 6 -488.819646419610 -0.0000014808 0.00102077 0.00007139 0.00186071 7 -488.819646711219 -0.0000002916 0.00043418 0.00005357 0.00069835 8 -488.819646809729 -0.0000000985 0.00015531 0.00001606 0.00048838 9 -488.819646826401 -0.0000000167 0.00006757 0.00000706 0.00020085 10 -488.819646828993 -0.0000000026 0.00002386 0.00000189 0.00008058 11 -488.819646829334 -0.0000000003 0.00000863 0.00000058 0.00003040 12 -488.819646829368 -0.0000000000 0.00000368 0.00000025 0.00000971 13 -488.819646829373 -0.0000000000 0.00000132 0.00000010 0.00000302 14 -488.819646829374 -0.0000000000 0.00000035 0.00000002 0.00000156 * Info * Checkpoint written to file: pna-GS-dipole_scf.h5 * Info * SCF results written to file: pna-GS-dipole.h5 *** SCF converged in 14 iterations. Time: 4.66 sec. Spin-Restricted Hartree-Fock: ----------------------------- Total Energy : -488.8196468294 a.u. Electronic Energy : -982.7226476183 a.u. Nuclear Repulsion Energy : 493.9030007889 a.u. ------------------------------------ Gradient Norm : 0.0000003501 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: -0.47616 a.u. ( 4 N 1p0 : 0.39) ( 4 N 2p0 : -0.33) ( 5 C 1p0 : 0.27) ( 5 C 2p0 : 0.19) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : 0.19) Molecular Orbital No. 33: -------------------------- Occupation: 2.000 Energy: -0.47191 a.u. ( 1 O 1p+1: 0.34) ( 1 O 1p-1: -0.32) ( 1 O 2p+1: 0.25) ( 1 O 2p-1: -0.25) ( 2 O 1p+1: -0.34) ( 2 O 1p-1: -0.32) ( 2 O 2p+1: -0.25) ( 2 O 2p-1: -0.25) Molecular Orbital No. 34: -------------------------- Occupation: 2.000 Energy: -0.43266 a.u. ( 1 O 1p0 : -0.44) ( 1 O 2p0 : -0.37) ( 2 O 1p0 : 0.44) ( 2 O 2p0 : 0.37) Molecular Orbital No. 35: -------------------------- Occupation: 2.000 Energy: -0.37326 a.u. ( 7 C 1p0 : -0.27) ( 7 C 2p0 : -0.21) ( 8 C 1p0 : 0.27) ( 8 C 2p0 : 0.21) ( 9 C 1p0 : -0.29) ( 9 C 2p0 : -0.24) ( 10 C 1p0 : 0.29) ( 10 C 2p0 : 0.24) Molecular Orbital No. 36: -------------------------- Occupation: 2.000 Energy: -0.33209 a.u. ( 4 N 1p0 : -0.31) ( 4 N 2p0 : 0.32) ( 5 C 1p0 : 0.31) ( 5 C 2p0 : 0.29) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.16) ( 9 C 1p0 : -0.22) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : -0.22) ( 10 C 2p0 : -0.19) Molecular Orbital No. 37: -------------------------- Occupation: 0.000 Energy: 0.04654 a.u. ( 1 O 1p0 : 0.26) ( 1 O 2p0 : 0.30) ( 2 O 1p0 : 0.26) ( 2 O 2p0 : 0.30) ( 3 N 1p0 : 0.36) ( 3 N 2p0 : -0.35) ( 4 N 2p0 : 0.17) ( 5 C 2p0 : -0.25) ( 6 C 1p0 : -0.24) ( 6 C 2p0 : -0.31) ( 7 C 1p0 : 0.19) ( 7 C 2p0 : 0.30) ( 8 C 1p0 : 0.19) ( 8 C 2p0 : 0.30) Molecular Orbital No. 38: -------------------------- Occupation: 0.000 Energy: 0.10361 a.u. ( 7 C 1p0 : -0.29) ( 7 C 2p0 : -0.52) ( 8 C 1p0 : 0.29) ( 8 C 2p0 : 0.52) ( 9 C 1p0 : 0.27) ( 9 C 2p0 : 0.50) ( 10 C 1p0 : -0.27) ( 10 C 2p0 : -0.50) Molecular Orbital No. 39: -------------------------- Occupation: 0.000 Energy: 0.15559 a.u. ( 4 N 3s : 1.58) ( 4 N 2p+1: -0.23) ( 5 C 3s : -0.44) ( 5 C 2p+1: 0.24) ( 6 C 3s : 0.60) ( 6 C 2p+1: 0.71) ( 7 C 3s : 0.72) ( 7 C 2p-1: -0.19) ( 8 C 3s : 0.72) ( 8 C 2p-1: 0.19) ( 9 C 3s : -0.15) ( 9 C 2p+1: -0.43) ( 9 C 2p-1: 0.65) ( 10 C 3s : -0.15) ( 10 C 2p+1: -0.43) ( 10 C 2p-1: -0.65) ( 13 H 2s : -0.82) ( 14 H 2s : -0.82) ( 15 H 2s : -0.92) ( 16 H 2s : -0.92) Molecular Orbital No. 40: -------------------------- Occupation: 0.000 Energy: 0.17529 a.u. ( 1 O 1p0 : 0.18) ( 1 O 2p0 : 0.24) ( 2 O 1p0 : 0.18) ( 2 O 2p0 : 0.24) ( 3 N 1p0 : 0.37) ( 3 N 2p0 : -0.45) ( 4 N 2p0 : -0.25) ( 5 C 1p0 : 0.28) ( 5 C 2p0 : 0.52) ( 6 C 1p0 : 0.32) ( 6 C 2p0 : 0.62) ( 7 C 2p0 : -0.17) ( 8 C 2p0 : -0.17) ( 9 C 2p0 : -0.32) ( 10 C 2p0 : -0.32) Molecular Orbital No. 41: -------------------------- Occupation: 0.000 Energy: 0.18757 a.u. ( 4 N 3s : -0.75) ( 5 C 2p+1: -0.29) ( 7 C 3s : 0.51) ( 7 C 2p+1: 0.42) ( 7 C 2p-1: 0.40) ( 8 C 3s : 0.51) ( 8 C 2p+1: 0.42) ( 8 C 2p-1: -0.40) ( 9 C 3s : 0.93) ( 9 C 2p+1: -0.17) ( 9 C 2p-1: 0.28) ( 10 C 3s : 0.93) ( 10 C 2p+1: -0.17) ( 10 C 2p-1: -0.28) ( 11 H 2s : -1.03) ( 12 H 2s : -1.03) ( 13 H 2s : -0.98) ( 14 H 2s : -0.98) ( 15 H 2s : 0.58) ( 16 H 2s : 0.58) Ground State Dipole Moment ---------------------------- X : -3.100913 a.u. -7.881735 Debye Y : -0.000142 a.u. -0.000361 Debye Z : -0.002206 a.u. -0.005606 Debye Total : 3.100914 a.u. 7.881737 Debye !========================================================================================================================! ! VeloxChem execution completed at Tue Jun 2 12:07:06 2026. ! !========================================================================================================================! ! Total execution time is 5.19 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. ! !========================================================================================================================!