!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Apr 13 19:54:44 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file acro-raman.inp... * Info * @jobs * Info * task: vibrational * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * @end * Info * @vibrational * Info * do_raman: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C -7.193469896121 -0.606513185315 0.051392766908 C -5.875615515175 -0.849065291590 0.042481132685 C -4.889535693619 0.245221229217 -0.080553519627 O -3.691300371749 0.086578691883 -0.094301147046 H -5.343436560117 1.269725354663 -0.163335974501 H -7.932396644059 -1.406925824035 0.141819097832 H -7.577705619481 0.416356866537 -0.032850542800 H -5.465794362629 -1.861160187416 0.125149091897 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 8 Number of alpha electrons : 15 Number of beta electrons : 15 * Info * Reading basis set from file: /home/xinli/gitlab/VeloxChem.codex/vlxenv-cx/lib/python3.13/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 : 76 Primitive Basis Functions : 124 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 * Info * Nuclear repulsion energy: 102.7338220016 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 (v7.0.0). 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 113597 points generated in 0.04 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: -190.519433463218 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 -------------------------------------------------------------------------------------------- 1 -191.757777878525 0.0000000000 0.34733978 0.04274726 0.00000000 2 -191.757338339512 0.0004395390 0.36613990 0.03902061 0.22308380 3 -191.770372141671 -0.0130338022 0.11299698 0.01005689 0.14638332 4 -191.771576832552 -0.0012046909 0.01753487 0.00149328 0.05036261 5 -191.771606855027 -0.0000300225 0.00926663 0.00084319 0.01235935 6 -191.771618715535 -0.0000118605 0.00092649 0.00006018 0.00308154 7 -191.771618823408 -0.0000001079 0.00018470 0.00001041 0.00033715 8 -191.771618827647 -0.0000000042 0.00005269 0.00000350 0.00008781 9 -191.771618828000 -0.0000000004 0.00001141 0.00000090 0.00001988 10 -191.771618828017 -0.0000000000 0.00000173 0.00000013 0.00000816 11 -191.771618828017 -0.0000000000 0.00000018 0.00000001 0.00000129 * Info * Checkpoint written to file: acro-raman_scf.h5 * Info * SCF results written to file: acro-raman.h5 *** SCF converged in 11 iterations. Time: 0.91 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -191.7716188280 a.u. Electronic Energy : -294.5054408296 a.u. Nuclear Repulsion Energy : 102.7338220016 a.u. ------------------------------------ Gradient Norm : 0.0000001821 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. 11: -------------------------- Occupation: 2.000 Energy: -0.42478 a.u. ( 1 C 1p+1: -0.23) ( 2 C 1p+1: 0.21) ( 3 C 1p+1: -0.32) ( 4 O 2s : 0.17) ( 4 O 3s : 0.20) ( 4 O 1p+1: 0.44) ( 4 O 2p+1: 0.24) ( 5 H 1s : 0.16) Molecular Orbital No. 12: -------------------------- Occupation: 2.000 Energy: -0.40675 a.u. ( 2 C 1p0 : 0.18) ( 3 C 1p0 : 0.37) ( 3 C 2p0 : 0.21) ( 4 O 1p0 : 0.43) ( 4 O 2p0 : 0.26) Molecular Orbital No. 13: -------------------------- Occupation: 2.000 Energy: -0.39677 a.u. ( 1 C 1p-1: -0.31) ( 2 C 1p-1: 0.28) ( 3 C 1p-1: -0.16) ( 4 O 1p-1: -0.16) ( 6 H 1s : 0.22) ( 7 H 1s : -0.28) ( 7 H 2s : -0.16) ( 8 H 1s : -0.30) Molecular Orbital No. 14: -------------------------- Occupation: 2.000 Energy: -0.30083 a.u. ( 1 C 1p0 : 0.38) ( 1 C 2p0 : 0.26) ( 2 C 1p0 : 0.37) ( 2 C 2p0 : 0.24) ( 4 O 1p0 : -0.27) ( 4 O 2p0 : -0.19) Molecular Orbital No. 15: -------------------------- Occupation: 2.000 Energy: -0.26272 a.u. ( 2 C 3s : 0.41) ( 2 C 1p+1: 0.16) ( 2 C 1p-1: 0.16) ( 4 O 1p-1: 0.57) ( 4 O 2p-1: 0.40) ( 5 H 1s : -0.25) ( 5 H 2s : -0.21) Molecular Orbital No. 16: -------------------------- Occupation: 0.000 Energy: -0.07239 a.u. ( 1 C 1p0 : 0.38) ( 1 C 2p0 : 0.45) ( 2 C 1p0 : -0.23) ( 2 C 2p0 : -0.29) ( 3 C 1p0 : -0.33) ( 3 C 2p0 : -0.29) ( 4 O 1p0 : 0.34) ( 4 O 2p0 : 0.32) Molecular Orbital No. 17: -------------------------- Occupation: 0.000 Energy: 0.04687 a.u. ( 1 C 1p0 : 0.21) ( 1 C 2p0 : 0.47) ( 2 C 1p0 : -0.41) ( 2 C 2p0 : -0.68) ( 3 C 1p0 : 0.42) ( 3 C 2p0 : 0.60) ( 4 O 1p0 : -0.26) ( 4 O 2p0 : -0.33) Molecular Orbital No. 18: -------------------------- Occupation: 0.000 Energy: 0.06972 a.u. ( 1 C 2s : 0.24) ( 1 C 3s : 1.89) ( 1 C 1p+1: -0.16) ( 1 C 2p+1: -0.40) ( 1 C 2p-1: 0.28) ( 2 C 3s : -0.28) ( 2 C 2p+1: 0.17) ( 3 C 3s : 0.79) ( 3 C 1p-1: 0.18) ( 3 C 2p+1: -0.20) ( 3 C 2p-1: 0.44) ( 5 H 2s : -1.00) ( 6 H 2s : -1.02) ( 7 H 2s : -1.43) Molecular Orbital No. 19: -------------------------- Occupation: 0.000 Energy: 0.07473 a.u. ( 1 C 3s : 0.66) ( 1 C 1p-1: -0.20) ( 1 C 2p+1: -0.36) ( 1 C 2p-1: -0.52) ( 2 C 3s : 1.11) ( 2 C 1p-1: -0.19) ( 2 C 2p+1: 0.31) ( 2 C 2p-1: -0.36) ( 3 C 3s : -0.52) ( 3 C 2p+1: 0.22) ( 5 H 2s : 0.65) ( 6 H 2s : -1.31) ( 7 H 2s : 0.32) ( 8 H 2s : -1.38) Molecular Orbital No. 20: -------------------------- Occupation: 0.000 Energy: 0.12164 a.u. ( 1 C 3s : 1.05) ( 1 C 2p-1: 0.27) ( 2 C 3s : -0.18) ( 2 C 1p-1: 0.16) ( 2 C 2p-1: 0.68) ( 3 C 2s : -0.23) ( 3 C 3s : -1.52) ( 3 C 1p-1: -0.18) ( 3 C 2p+1: 0.79) ( 3 C 2p-1: -0.51) ( 4 O 3s : -0.30) ( 5 H 2s : 1.82) ( 6 H 2s : -0.19) ( 7 H 2s : -1.19) ( 8 H 2s : 0.78) Ground State Dipole Moment ---------------------------- X : -1.195367 a.u. -3.038321 Debye Y : -0.098606 a.u. -0.250631 Debye Z : 0.037150 a.u. 0.094426 Debye Total : 1.200003 a.u. 3.050103 Debye Vibrational Analysis Driver ============================= The following will be computed: - Vibrational frequencies and normal modes - Force constants - IR intensities - Raman activity SCF Hessian Driver Setup ========================== Hessian Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Computing analytical Hessian... Reference: P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511-518. * 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 (v7.0.0). 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 113597 points generated in 0.04 sec. * Info * CPHF/CPKS integral derivatives computed in 1.47 sec. * Info * CPHF/CPKS right-hand side computed in 1.61 sec. Coupled-Perturbed Kohn-Sham Solver Setup ------------------------------------------ Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Processing 21 Fock builds... * Info * 21 trial vectors in reduced space * Info * 491.82 kB of memory used for subspace procedure on the master node * Info * 27.07 GB of memory available for the solver on the master node *** Iteration: 1 * Residuals (Max,Min): 6.67e-01 and 5.78e-02 * Info * Processing 21 Fock builds... * Info * 42 trial vectors in reduced space * Info * 799.26 kB of memory used for subspace procedure on the master node * Info * 27.08 GB of memory available for the solver on the master node *** Iteration: 2 * Residuals (Max,Min): 5.09e-02 and 7.19e-03 * Info * Processing 21 Fock builds... * Info * 63 trial vectors in reduced space * Info * 1.11 MB of memory used for subspace procedure on the master node * Info * 27.11 GB of memory available for the solver on the master node *** Iteration: 3 * Residuals (Max,Min): 4.70e-03 and 4.69e-04 * Info * Processing 17 Fock builds... * Info * 80 trial vectors in reduced space * Info * 1.42 MB of memory used for subspace procedure on the master node * Info * 27.12 GB of memory available for the solver on the master node *** Iteration: 4 * Residuals (Max,Min): 3.42e-04 and 3.57e-05 * Info * Processing 16 Fock builds... * Info * 96 trial vectors in reduced space * Info * 1.77 MB of memory used for subspace procedure on the master node * Info * 27.14 GB of memory available for the solver on the master node *** Iteration: 5 * Residuals (Max,Min): 9.31e-05 and 7.00e-06 * Info * Checkpoint written to file: acro-raman_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 8.73 sec * Info * First order derivative contributions to the Hessian computed in 0.00 sec. * Info * Second order derivative contributions to the Hessian computed in 13.34 sec. *** Time spent in Hessian calculation: 22.09 sec *** Linear Response Solver Setup ============================== Number of Frequencies : 1 Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 ERI Screening Threshold : 1.0e-12 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * 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 (v7.0.0). 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 * 0 gerade trial vectors in reduced space * Info * 3 ungerade trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 1.09e+00 and 4.10e-01 * Info * 0 gerade trial vectors in reduced space * Info * 6 ungerade trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 1.61e-01 and 4.42e-02 * Info * 0 gerade trial vectors in reduced space * Info * 9 ungerade trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 7.08e-02 and 9.86e-03 * Info * 0 gerade trial vectors in reduced space * Info * 12 ungerade trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.70e-02 and 2.10e-03 * Info * 0 gerade trial vectors in reduced space * Info * 15 ungerade trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 4.01e-03 and 4.78e-04 * Info * 0 gerade trial vectors in reduced space * Info * 18 ungerade trial vectors in reduced space *** Iteration: 6 * Residuals (Max,Min): 5.19e-04 and 6.78e-05 * Info * 0 gerade trial vectors in reduced space * Info * 19 ungerade trial vectors in reduced space *** Iteration: 7 * Residuals (Max,Min): 8.28e-05 and 6.78e-05 * Info * Checkpoint written to file: acro-raman_rsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Linear response converged in 7 iterations. Time: 1.37 sec Polarizability Gradient Driver ================================ Polarizability gradient type : Real Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * 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 (v7.0.0). 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 * Building RHS for w = 0.000 * Info * 4.66 kB of memory used for subspace procedure on the master node * Info * 26.26 GB of memory available for the solver on the master node * Info * 1.57 MB of memory used for subspace procedure on the master node * Info * 26.26 GB of memory available for the solver on the master node * Info * ** Time spent on constructing the orbrsp RHS for 1 frequencies: 1.62 sec ** Coupled-Perturbed Kohn-Sham Solver Setup ------------------------------------------ Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 Number of frequencies : 1 Vector components : xyz * Info * 6 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 2.16e-01 and 5.70e-02 * Info * 12 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 4.00e-02 and 1.28e-02 * Info * 18 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 4.80e-03 and 2.01e-03 * Info * 24 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 6.66e-04 and 3.01e-04 * Info * 30 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 9.63e-05 and 3.21e-05 * Info * Checkpoint written to file: acro-raman_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 3.51 sec * 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 (v7.0.0). 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 * Building omega for w = 0.000 * Info * 277.56 kB of memory used for subspace procedure on the master node * Info * 26.28 GB of memory available for the solver on the master node ** Time spent on constructing omega multipliers for 1 frequencies: 0.57 sec ** * Info * Building gradient for frequency = 0.000 * Info * 396.00 bytes of memory used for subspace procedure on the master node * Info * 26.42 GB of memory available for the solver on the master node * Info * ** Time spent on constructing the analytical gradient for 1 frequencies: 20.58 sec ** *** Time spent in polarizability gradient driver: 24.70 sec *** Free Energy Analysis ====================== Note: Rotational symmetry is set to 1 regardless of true symmetry No Imaginary Frequencies Free energy contributions calculated at @ 298.15 K: Zero-point vibrational energy: 38.3765 kcal/mol H (Trans + Rot + Vib = Tot): 1.4812 + 0.8887 + 0.9563 = 3.3263 kcal/mol S (Trans + Rot + Vib = Tot): 38.0172 + 23.3616 + 5.0960 = 66.4748 cal/mol/K TS (Trans + Rot + Vib = Tot): 11.3348 + 6.9653 + 1.5194 = 19.8195 kcal/mol Ground State Electronic Energy : E0 = -191.77161883 au ( -120338.5077 kcal/mol) Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = 0.03487334 au ( 21.8834 kcal/mol) Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -191.73674549 au ( -120316.6243 kcal/mol) Vibrational Analysis ====================== * Info * The 5 dominant normal modes are printed below. Vibrational Mode 5 ---------------------------------------------------- Harmonic frequency: 917.12 cm**-1 Reduced mass: 1.5439 amu Force constant: 0.7651 mdyne/A IR intensity: 20.1353 km/mol Raman activity: static 1.2868 A**4/amu Normal mode: X Y Z 1 C -0.0819 -0.1086 0.0118 2 C -0.0443 -0.0728 0.0077 3 C 0.0448 0.1359 -0.0134 4 O 0.0376 -0.0128 0.0003 5 H 0.1816 0.1955 -0.0221 6 H -0.6102 0.3734 -0.0197 7 H 0.5193 0.1247 -0.0236 8 H 0.2819 0.0510 -0.0113 Vibrational Mode 6 ---------------------------------------------------- Harmonic frequency: 989.59 cm**-1 Reduced mass: 1.3102 amu Force constant: 0.7560 mdyne/A IR intensity: 38.3194 km/mol Raman activity: static 0.8275 A**4/amu Normal mode: X Y Z 1 C 0.0037 0.0144 0.1577 2 C -0.0004 -0.0017 -0.0186 3 C -0.0010 -0.0039 -0.0430 4 O 0.0003 0.0011 0.0122 5 H 0.0037 0.0143 0.1566 6 H -0.0150 -0.0582 -0.6377 7 H -0.0169 -0.0653 -0.7162 8 H -0.0033 -0.0129 -0.1410 Vibrational Mode 9 ---------------------------------------------------- Harmonic frequency: 1160.76 cm**-1 Reduced mass: 1.9404 amu Force constant: 1.5404 mdyne/A IR intensity: 34.4919 km/mol Raman activity: static 11.6587 A**4/amu Normal mode: X Y Z 1 C 0.0471 0.0374 -0.0045 2 C -0.0199 -0.1754 0.0165 3 C 0.0388 0.2147 -0.0205 4 O -0.0121 -0.0334 0.0033 5 H 0.1155 0.2552 -0.0260 6 H 0.2115 -0.1169 0.0057 7 H -0.2002 -0.0595 0.0101 8 H -0.7202 -0.4607 0.0590 Vibrational Mode 14 ---------------------------------------------------- Harmonic frequency: 1823.73 cm**-1 Reduced mass: 10.0893 amu Force constant: 19.7713 mdyne/A IR intensity: 221.7930 km/mol Raman activity: static 57.0510 A**4/amu Normal mode: X Y Z 1 C 0.0228 -0.0111 0.0005 2 C -0.0985 -0.0009 0.0024 3 C 0.7110 -0.0421 -0.0129 4 O -0.4720 0.0583 0.0058 5 H -0.2394 -0.3729 0.0397 6 H -0.0063 0.0163 -0.0013 7 H -0.0395 -0.0248 0.0032 8 H 0.2129 0.1003 -0.0142 Vibrational Mode 15 ---------------------------------------------------- Harmonic frequency: 2866.31 cm**-1 Reduced mass: 1.0842 amu Force constant: 5.2481 mdyne/A IR intensity: 105.5592 km/mol Raman activity: static 108.0997 A**4/amu Normal mode: X Y Z 1 C -0.0010 0.0002 0.0000 2 C 0.0028 0.0013 -0.0002 3 C 0.0277 -0.0783 0.0065 4 O 0.0020 0.0003 -0.0001 5 H -0.3787 0.9186 -0.0749 6 H -0.0023 0.0056 -0.0005 7 H -0.0032 -0.0093 0.0009 8 H 0.0025 -0.0053 0.0004 * Info * Full vibrational analysis results written to: acro-raman-vib-results.out * Info * Vibrational analysis results written to file: acro-raman.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Apr 13 19:55:33 2026. ! !========================================================================================================================! ! Total execution time is 49.19 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. ! !========================================================================================================================!