!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Wed Jun 17 10:54:27 2026. ! !========================================================================================================================! * 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/vlxsrc/lib/python3.13/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 * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -75.982640018201 a.u. Time: 0.03 sec. Iter. | Hartree-Fock Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -76.008010048314 0.0000000000 0.05963282 0.00908933 0.00000000 2 -76.008421151224 -0.0004111029 0.01307000 0.00210605 0.01685973 3 -76.008442909603 -0.0000217584 0.00360140 0.00085291 0.00391239 4 -76.008444647900 -0.0000017383 0.00154210 0.00036250 0.00123070 5 -76.008444944508 -0.0000002966 0.00015743 0.00003665 0.00046523 6 -76.008444950888 -0.0000000064 0.00002243 0.00000455 0.00008361 7 -76.008444951004 -0.0000000001 0.00000182 0.00000037 0.00001158 8 -76.008444951005 -0.0000000000 0.00000041 0.00000009 0.00000117 * Info * Checkpoint written to file: h2o-resp_scf.h5 * Info * SCF results written to file: h2o-resp.h5 *** SCF converged in 8 iterations. Time: 0.05 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 : 0.0000004074 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 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 Wed Jun 17 10:54:27 2026. ! !========================================================================================================================! ! Total execution time is 0.13 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. ! !========================================================================================================================!