!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 12:49:38 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file h2o-resp.inp... * Info * @jobs * Info * task: resp charges * Info * @end * Info * @method_settings * Info * basis: 6-31g* * Info * @end * Info * @resp_charges * Info * equal_charges: 2 = 3 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 0.000000000000 0.000000000000 -0.165350700000 H 0.749368200000 0.000000000000 0.442432900000 H -0.749368200000 0.000000000000 0.442432900000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 3 Number of alpha electrons : 5 Number of beta electrons : 5 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/6-31G_D_ Molecular Basis (Atomic Basis) ================================ Basis: 6-31G* Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (10S,4P,1D) H (2S) (4S) Contracted Basis Functions : 18 Primitive Basis Functions : 35 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: 9.1282837280 a.u. * 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: -75.982640036712 a.u. Time: 0.01 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. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -76.008009667314 0.0000000000 0.05964447 0.00908867 0.00000000 2 -76.008421947432 -0.0004122801 0.01300100 0.00204705 0.01706352 3 -76.008442948964 -0.0000210015 0.00370094 0.00086534 0.00390624 4 -76.008444590131 -0.0000016412 0.00185910 0.00042601 0.00133069 5 -76.008444945418 -0.0000003553 0.00014914 0.00003422 0.00047149 6 -76.008444950920 -0.0000000055 0.00001978 0.00000372 0.00007699 7 -76.008444951004 -0.0000000001 0.00000177 0.00000035 0.00000960 8 -76.008444951005 -0.0000000000 0.00000035 0.00000007 0.00000118 * Info * Checkpoint written to file: h2o-resp_scf.h5 * Info * SCF results written to file: h2o-resp.h5 *** SCF converged in 8 iterations. Time: 0.03 sec. Spin-Restricted Hartree-Fock: ----------------------------- Total Energy : -76.0084449510 a.u. Electronic Energy : -85.1367286790 a.u. Nuclear Repulsion Energy : 9.1282837280 a.u. ------------------------------------ Gradient Norm : 0.0000003481 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. 1: -------------------------- Occupation: 2.000 Energy: -20.55788 a.u. ( 1 O 1s : 1.00) Molecular Orbital No. 2: -------------------------- Occupation: 2.000 Energy: -1.33967 a.u. ( 1 O 1s : 0.21) ( 1 O 2s : -0.47) ( 1 O 3s : -0.49) Molecular Orbital No. 3: -------------------------- Occupation: 2.000 Energy: -0.69769 a.u. ( 1 O 1p+1: -0.51) ( 1 O 2p+1: -0.31) ( 2 H 1s : -0.23) ( 3 H 1s : 0.23) Molecular Orbital No. 4: -------------------------- Occupation: 2.000 Energy: -0.57494 a.u. ( 1 O 2s : -0.17) ( 1 O 3s : -0.29) ( 1 O 1p0 : 0.55) ( 1 O 2p0 : 0.40) Molecular Orbital No. 5: -------------------------- Occupation: 2.000 Energy: -0.49811 a.u. ( 1 O 1p-1: -0.64) ( 1 O 2p-1: -0.51) Molecular Orbital No. 6: -------------------------- Occupation: 0.000 Energy: 0.21250 a.u. ( 1 O 3s : -1.18) ( 1 O 1p0 : -0.22) ( 1 O 2p0 : -0.50) ( 2 H 2s : 0.99) ( 3 H 2s : 0.99) Molecular Orbital No. 7: -------------------------- Occupation: 0.000 Energy: 0.30215 a.u. ( 1 O 1p+1: -0.33) ( 1 O 2p+1: -0.82) ( 2 H 2s : 1.38) ( 3 H 2s : -1.38) Molecular Orbital No. 8: -------------------------- Occupation: 0.000 Energy: 1.00780 a.u. ( 1 O 2p+1: 0.62) ( 1 O 1d+1: -0.19) ( 2 H 1s : -0.84) ( 2 H 2s : 0.50) ( 3 H 1s : 0.84) ( 3 H 2s : -0.50) Molecular Orbital No. 9: -------------------------- Occupation: 0.000 Energy: 1.16758 a.u. ( 1 O 1p-1: -0.96) ( 1 O 2p-1: 1.04) Molecular Orbital No. 10: -------------------------- Occupation: 0.000 Energy: 1.16882 a.u. ( 1 O 2s : -0.30) ( 1 O 1p0 : -0.45) ( 1 O 1d+2: 0.21) ( 2 H 1s : 0.86) ( 2 H 2s : -0.50) ( 3 H 1s : 0.86) ( 3 H 2s : -0.50) Ground State Dipole Moment ---------------------------- X : -0.000000 a.u. -0.000000 Debye Y : -0.000000 a.u. -0.000000 Debye Z : 0.893373 a.u. 2.270727 Debye Total : 0.893373 a.u. 2.270727 Debye RESP Charges Driver Setup =========================== Number of Conformers : 1 Number of Layers : 4 Points per Square Angstrom : 1.0 Total Number of Grid Points : 287 First Stage Fit ----------------- Restraint Strength : 0.0005 Restrained Hydrogens : No Max. Number of Iterations : 50 Convergence Threshold (a.u.) : 1e-06 *** Charge fitting converged in 4 iterations. No. | Atom | Constraints | Charges (a.u.) -------------------------------------------- 1 O -0.792355 2 H 0.396178 3 H 2 0.396178 -------------------------------------------- Total Charge : 0.000000 Fit Quality ------------- Relative Root-Mean-Square Error : 0.105084 *** No refitting in second stage needed. Reference: J. Phys. Chem. 1993, 97, 10269-10280. !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 12:49:38 2025. ! !========================================================================================================================! ! Total execution time is 0.10 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. ! !========================================================================================================================!