!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Tue Oct 6 14:36:17 2026. ! !========================================================================================================================! * Info * Using 10 OpenMP threads per MPI process. * Info * Reading input file furan-gostshyp.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * basis: def2-svp * Info * xcfun: b3lyp * Info * pressure: 50 * Info * pressure_units: GPa * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C 1.263508000000 0.553747000000 -1.899688000000 C 0.075870000000 1.120048000000 -1.486750000000 O -0.901359000000 0.256504000000 -1.640416000000 C -0.410431000000 -0.855575000000 -2.136972000000 C 0.949830000000 -0.720590000000 -2.319101000000 H 2.241662000000 1.015668000000 -1.895242000000 H -0.048058000000 2.120474000000 -1.094289000000 H -0.997252000000 -1.735683000000 -2.363437000000 H 1.631419000000 -1.463477000000 -2.711184000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 9 Number of alpha electrons : 18 Number of beta electrons : 18 * Info * Reading basis set from file: /Users/bfriis/code/miniconda3/envs/vlxtest/lib/python3.14/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs C (3S,2P,1D) (7S,4P,1D) O (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 90 Primitive Basis Functions : 148 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 : B3LYP Molecular Grid Level : 4 Pressure Model : GOSTSHYP Input Pressure : 50.0 GPa vDW Cavity Switching Function : SWIG vdW Sphere Scaling Factor : 1.2 Grid Points per vdW Sphere : 110 Extension radius for OCC : 0.25 * Info * Nuclear repulsion energy: 163.3228611793 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v7.1.2). 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 130140 points generated in 0.02 sec. * Info * Using GOSTSHYP for the application of hydrostatic pressure. M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon, T. Stauch, J. Chem. Theory Comput. 2021, 17, 583-597. A. Pausch, F. Zeller, T. Neudecker, J. Chem. Theory Comput. 2025, 21, 747-761. * Info * Van der Waals cavity with 524 grid points generated in 0.00 sec. * Info * Using the Outer Cavity Correction with exterior radius of 0.25 angstrom. * Info * The total surface area of the van der Waals cavity is 94.64 Angstrom^2. * Info * GOSTSHYP grid points with negative amplitudes are excluded from the pressure potential. * 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: -228.326494831186 a.u. Time: 0.07 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. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change | Neg. Amp. Points --------------------------------------------------------------------------------------------------------------- 1 -229.562728582486 0.0000000000 0.37995810 0.03472532 0.00000000 0 2 -229.572778845421 -0.0100502629 0.22561477 0.01726646 0.18291778 0 3 -229.578276618606 -0.0054977732 0.06003935 0.00722121 0.07394669 0 4 -229.578547628149 -0.0002710095 0.02130647 0.00216954 0.01757152 0 5 -229.578596275892 -0.0000486477 0.00458677 0.00042139 0.00799751 0 6 -229.578599001988 -0.0000027261 0.00122399 0.00008350 0.00194409 0 7 -229.578599180889 -0.0000001789 0.00007767 0.00000683 0.00033726 0 8 -229.578599181798 -0.0000000009 0.00001373 0.00000118 0.00004621 0 9 -229.578599181827 -0.0000000000 0.00000210 0.00000015 0.00001021 0 10 -229.578599181828 -0.0000000000 0.00000154 0.00000011 0.00000133 0 11 -229.578599181828 -0.0000000000 0.00000027 0.00000002 0.00000059 0 * Info * Checkpoint written to file: furan-gostshyp_scf.h5 * Info * SCF results written to file: furan-gostshyp.h5 *** SCF converged in 11 iterations. Time: 2.67 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -229.5785991818 a.u. Electronic Energy : -393.1628161911 a.u. GOSTSHYP Pressure Energy : 0.2613558300 a.u. Nuclear Repulsion Energy : 163.3228611793 a.u. ------------------------------------ Gradient Norm : 0.0000002719 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. 14: -------------------------- Occupation: 2.000 Energy: -0.39364 a.u. ( 1 C 1p+1: -0.18) ( 1 C 1p-1: -0.28) ( 3 O 1p+1: -0.34) ( 3 O 2p+1: -0.20) ( 5 C 1p-1: 0.32) ( 6 H 1s : -0.22) ( 9 H 1s : -0.22) Molecular Orbital No. 15: -------------------------- Occupation: 2.000 Energy: -0.38232 a.u. ( 1 C 1p+1: -0.29) ( 2 C 1p+1: 0.19) ( 2 C 1p-1: -0.19) ( 4 C 1p+1: -0.26) ( 5 C 1p+1: 0.28) ( 6 H 1s : -0.24) ( 9 H 1s : 0.24) Molecular Orbital No. 16: -------------------------- Occupation: 2.000 Energy: -0.35201 a.u. ( 1 C 1p-1: -0.23) ( 2 C 1p+1: -0.24) ( 3 O 3s : -0.17) ( 3 O 1p+1: 0.37) ( 3 O 2p+1: 0.25) ( 4 C 1p+1: -0.25) ( 5 C 1p+1: 0.23) ( 5 C 1p-1: 0.17) ( 7 H 1s : 0.16) ( 8 H 1s : 0.16) Molecular Orbital No. 17: -------------------------- Occupation: 2.000 Energy: -0.27252 a.u. ( 1 C 1p0 : -0.34) ( 1 C 2p0 : -0.21) ( 3 O 1p0 : 0.31) ( 3 O 2p0 : 0.24) ( 5 C 1p0 : -0.34) ( 5 C 2p0 : -0.21) Molecular Orbital No. 18: -------------------------- Occupation: 2.000 Energy: -0.21213 a.u. ( 1 C 1p0 : -0.20) ( 2 C 1p0 : -0.37) ( 2 C 2p0 : -0.26) ( 4 C 1p0 : 0.37) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : 0.20) Molecular Orbital No. 19: -------------------------- Occupation: 0.000 Energy: 0.03112 a.u. ( 1 C 1p0 : -0.19) ( 1 C 2p0 : -0.23) ( 2 C 1p0 : 0.37) ( 2 C 2p-1: -0.15) ( 2 C 2p0 : 0.42) ( 3 O 1p0 : -0.32) ( 3 O 2p0 : -0.35) ( 4 C 1p0 : 0.37) ( 4 C 2p-1: -0.15) ( 4 C 2p0 : 0.41) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.23) Molecular Orbital No. 20: -------------------------- Occupation: 0.000 Energy: 0.09114 a.u. ( 1 C 1p0 : 0.38) ( 1 C 2p-1: -0.23) ( 1 C 2p0 : 0.63) ( 2 C 1p0 : -0.24) ( 2 C 2p0 : -0.36) ( 4 C 1p0 : 0.24) ( 4 C 2p0 : 0.37) ( 5 C 1p0 : -0.38) ( 5 C 2p-1: 0.23) ( 5 C 2p0 : -0.63) Molecular Orbital No. 21: -------------------------- Occupation: 0.000 Energy: 0.17588 a.u. ( 1 C 3s : -0.45) ( 1 C 1p+1: -0.16) ( 1 C 2p+1: -0.30) ( 2 C 2s : -0.22) ( 2 C 3s : -0.97) ( 2 C 2p+1: 0.16) ( 2 C 2p-1: -0.22) ( 3 O 3s : 0.42) ( 4 C 2s : -0.21) ( 4 C 3s : -0.94) ( 4 C 2p+1: 0.25) ( 5 C 3s : -0.44) ( 5 C 2p+1: -0.23) ( 5 C 2p-1: 0.16) ( 6 H 2s : 0.69) ( 7 H 1s : 0.22) ( 7 H 2s : 0.97) ( 8 H 1s : 0.22) ( 8 H 2s : 0.95) ( 9 H 2s : 0.68) Molecular Orbital No. 22: -------------------------- Occupation: 0.000 Energy: 0.17938 a.u. ( 1 C 3s : 0.22) ( 1 C 2p+1: 0.32) ( 2 C 3s : -0.38) ( 2 C 1p+1: 0.20) ( 2 C 2p+1: 0.62) ( 2 C 2p-1: 0.16) ( 3 O 2s : 0.28) ( 3 O 3s : 1.10) ( 3 O 1p+1: 0.16) ( 3 O 2p+1: 0.25) ( 4 C 3s : -0.39) ( 4 C 2p+1: 0.49) ( 4 C 2p-1: -0.35) ( 4 C 2p0 : -0.21) ( 5 C 3s : 0.21) ( 5 C 2p+1: 0.28) ( 6 H 1s : -0.19) ( 6 H 2s : -0.71) ( 7 H 2s : 0.23) ( 8 H 2s : 0.23) ( 9 H 1s : -0.19) ( 9 H 2s : -0.71) Molecular Orbital No. 23: -------------------------- Occupation: 0.000 Energy: 0.22570 a.u. ( 1 C 3s : 0.32) ( 1 C 2p+1: 0.26) ( 2 C 3s : 0.90) ( 2 C 1p-1: 0.27) ( 2 C 2p-1: 0.51) ( 2 C 2p0 : 0.20) ( 4 C 3s : -0.89) ( 4 C 1p+1: 0.17) ( 4 C 1p-1: 0.24) ( 4 C 2p+1: 0.29) ( 4 C 2p-1: 0.45) ( 5 C 3s : -0.35) ( 5 C 2p+1: -0.21) ( 5 C 2p-1: 0.15) ( 6 H 2s : -0.56) ( 7 H 2s : -1.29) ( 8 H 1s : 0.15) ( 8 H 2s : 1.29) ( 9 H 2s : 0.58) Ground State Dipole Moment ---------------------------- X : 0.217877 a.u. 0.553787 Debye Y : -0.037187 a.u. -0.094521 Debye Z : -0.050859 a.u. -0.129271 Debye Total : 0.226803 a.u. 0.576477 Debye !========================================================================================================================! ! VeloxChem execution completed at Tue Oct 6 14:36:20 2026. ! !========================================================================================================================! ! Total execution time is 2.78 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. ! !========================================================================================================================!