2024-06-22:06:10:26,261 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'function_kwargs': {}} 2024-06-22:06:10:26,263 INFO [psi4.driver.driver:523] Compute energy(): method=hf3c, basis=(auto), molecule=default, nre=9.168193296424347 2024-06-22:06:10:26,722 INFO [psi4.driver.driver:526] Return energy(): -75.51179001562714 2024-06-22:06:10:26,733 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {}} 2024-06-22:06:10:26,735 INFO [psi4.driver.driver:523] Compute energy(): method=pbeh3c, basis=(auto), molecule=default, nre=9.168193296424347 2024-06-22:06:10:27,111 INFO [psi4.driver.driver:526] Return energy(): -76.25794311950531 2024-06-22:06:10:27,123 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {}} 2024-06-22:06:10:27,125 INFO [psi4.driver.driver:523] Compute energy(): method=b973c, basis=(auto), molecule=default, nre=9.168193296424347 2024-06-22:06:10:27,569 INFO [psi4.driver.driver:526] Return energy(): -76.397690483936 2024-06-22:06:10:27,581 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {}} 2024-06-22:06:10:27,583 INFO [psi4.driver.driver:523] Compute energy(): method=r2scan3c, basis=(auto), molecule=default, nre=9.168193296424347 2024-06-22:06:10:28,438 INFO [psi4.driver.driver:526] Return energy(): -76.41834613518611 2024-06-22:06:10:28,450 INFO [psi4.driver.task_planner:285] PLANNING Atomic: keywords={'SCF__INTS_TOLERANCE': 1e-12, 'function_kwargs': {}} 2024-06-22:06:10:28,452 INFO [psi4.driver.driver:523] Compute energy(): method=wb97x3c, basis=(auto), molecule=default, nre=9.168193296424347 2024-06-22:06:10:28,900 INFO [psi4.driver.driver:526] Return energy(): -17.27093036339403 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on Hidetoshis-MacBook-Pro.local *** at Sat Jun 22 06:10:26 2024 => Loading Basis Set <= Name: MINIX Role: ORBITAL Keyword: BASIS atoms 1 entry O line 102 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/minix.gbs atoms 2-3 entry H line 24 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/minix.gbs => HF3C: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.877700 a1 = 0.417100 a2 = 2.914900 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.065775570547 15.994914619570 H 0.000000000000 -0.759061990794 0.521953018286 1.007825032230 H 0.000000000000 0.759061990794 0.521953018286 1.007825032230 Running in c2v symmetry. Rotational constants: A = 27.26297 B = 14.51533 C = 9.47217 [cm^-1] Rotational constants: A = 817323.21126 B = 435158.60141 C = 283968.37536 [MHz] Nuclear repulsion = 9.168193296424347 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: MINIX Blend: MINIX Number of shells: 5 Number of basis functions: 7 Number of Cartesian functions: 7 Spherical Harmonics?: true Max angular momentum: 1 => Loading Basis Set <= Name: (MINIX AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 318 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-3 entry H line 18 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (MINIX AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 37 Number of basis functions: 113 Number of Cartesian functions: 133 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.9601686244E-01. Reciprocal condition number of the overlap matrix is 1.7061688493E-01. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A1 4 4 A2 0 0 B1 1 1 B2 2 2 ------------------------- Total 7 7 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -74.82601466539137 -7.48260e+01 0.00000e+00 @DF-RHF iter 1: -75.46976333301021 -6.43749e-01 5.15845e-02 ADIIS/DIIS @DF-RHF iter 2: -75.51096646112693 -4.12031e-02 7.98413e-03 ADIIS/DIIS @DF-RHF iter 3: -75.51173118884284 -7.64728e-04 1.85722e-03 ADIIS/DIIS @DF-RHF iter 4: -75.51178970142618 -5.85126e-05 1.02586e-04 ADIIS/DIIS @DF-RHF iter 5: -75.51179001380370 -3.12378e-07 8.90094e-06 DIIS @DF-RHF iter 6: -75.51179001562714 -1.82344e-09 5.58431e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -20.301540 2A1 -1.313931 1B2 -0.663988 3A1 -0.523426 1B1 -0.470507 Virtual: 4A1 0.600034 2B2 0.692399 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 3, 0, 1, 1 ] NA [ 3, 0, 1, 1 ] NB [ 3, 0, 1, 1 ] @DF-RHF Final Energy: -75.51179001562714 => Energetics <= Nuclear Repulsion Energy = 9.1681932964243469 One-Electron Energy = -122.7961925309005693 Two-Electron Energy = 38.1247088015469018 Total Energy = -75.5117900156271418 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : -0.1206465 0.9783140 0.8576675 Magnitude : 0.8576675 ------------------------------------------------------------------------------------ *** tstop() called on Hidetoshis-MacBook-Pro.local at Sat Jun 22 06:10:26 2024 Module time: user time = 0.28 seconds = 0.00 minutes system time = 0.05 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.28 seconds = 0.00 minutes system time = 0.05 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Scratch directory: /tmp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on Hidetoshis-MacBook-Pro.local *** at Sat Jun 22 06:10:26 2024 => Loading Basis Set <= Name: DEF2-MSVP Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-msvp.gbs atoms 2-3 entry H line 26 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-msvp.gbs => PBEH3C: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 0.000000 a1 = 0.486000 a2 = 4.500000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.065775570547 15.994914619570 H 0.000000000000 -0.759061990794 0.521953018286 1.007825032230 H 0.000000000000 0.759061990794 0.521953018286 1.007825032230 Running in c2v symmetry. Rotational constants: A = 27.26297 B = 14.51533 C = 9.47217 [cm^-1] Rotational constants: A = 817323.21126 B = 435158.60141 C = 283968.37536 [MHz] Nuclear repulsion = 9.168193296424347 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-MSVP Blend: DEF2-MSVP Number of shells: 11 Number of basis functions: 19 Number of Cartesian functions: 20 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBEH3C <= PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ) Grimme et. al., J. Chem. Phys., 143, 054107, 2015 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.5800 XC_GGA_X_PBE => Exact (HF) Exchange <= 0.4200 HF => Correlation Functionals <= 1.0000 XC_GGA_C_PBE => LibXC Density Thresholds <== XC_GGA_C_PBE: 1.00E-12 XC_GGA_X_PBE: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 65739 Total Blocks = 552 Max Points = 255 Max Functions = 19 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-MSVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 318 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-3 entry H line 18 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.332 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 339 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-MSVP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 37 Number of basis functions: 113 Number of Cartesian functions: 133 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.035 [GiB]. Minimum eigenvalue in the overlap matrix is 5.6739677046E-02. Reciprocal condition number of the overlap matrix is 1.8324358202E-02. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A1 10 10 A2 1 1 B1 3 3 B2 5 5 ------------------------- Total 19 19 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -75.91965722935488 -7.59197e+01 0.00000e+00 @DF-RKS iter 1: -76.15555714824612 -2.35900e-01 4.54903e-02 ADIIS/DIIS @DF-RKS iter 2: -76.14651391426739 9.04323e-03 4.91563e-02 ADIIS/DIIS @DF-RKS iter 3: -76.25789862276679 -1.11385e-01 9.01235e-04 ADIIS/DIIS @DF-RKS iter 4: -76.25794054711989 -4.19244e-05 2.20212e-04 ADIIS/DIIS @DF-RKS iter 5: -76.25794307491284 -2.52779e-06 2.67989e-05 DIIS @DF-RKS iter 6: -76.25794311930294 -4.43901e-08 1.05147e-06 DIIS @DF-RKS iter 7: -76.25794311950531 -2.02377e-10 1.97082e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 10.0000001270 ; deviation = 1.270e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -19.474069 2A1 -1.102685 1B2 -0.582055 3A1 -0.434381 1B1 -0.356523 Virtual: 4A1 0.131591 2B2 0.209769 3B2 0.874208 5A1 0.980543 2B1 0.991825 6A1 1.027260 4B2 1.183597 7A1 1.744033 8A1 1.805995 1A2 1.807060 3B1 1.843490 9A1 2.415235 5B2 2.688319 10A1 25.279031 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 3, 0, 1, 1 ] NA [ 3, 0, 1, 1 ] NB [ 3, 0, 1, 1 ] @DF-RKS Final Energy: -76.25794311950531 => Energetics <= Nuclear Repulsion Energy = 9.1681932964243469 One-Electron Energy = -123.1110093252851669 Two-Electron Energy = 43.1378099887937836 DFT Exchange-Correlation Energy = -5.4540793216503616 Empirical Dispersion Energy = 0.0011422422120643 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -76.2579431195053417 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : -0.1290378 0.9783140 0.8492762 Magnitude : 0.8492762 ------------------------------------------------------------------------------------ *** tstop() called on Hidetoshis-MacBook-Pro.local at Sat Jun 22 06:10:27 2024 Module time: user time = 0.35 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.65 seconds = 0.01 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Scratch directory: /tmp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on Hidetoshis-MacBook-Pro.local *** at Sat Jun 22 06:10:27 2024 => Loading Basis Set <= Name: DEF2-MTZVP Role: ORBITAL Keyword: BASIS atoms 1 entry O line 161 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-mtzvp.gbs atoms 2-3 entry H line 9 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-mtzvp.gbs => B973C: Empirical Dispersion <= Grimme's -D3 (BJ-damping) Dispersion Correction with ATM Grimme S.; Ehrlich S.; Goerigk L. (2011), J. Comput. Chem., 32: 1456 s6 = 1.000000 s8 = 1.500000 a1 = 0.370000 a2 = 4.100000 s9 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.065775570547 15.994914619570 H 0.000000000000 -0.759061990794 0.521953018286 1.007825032230 H 0.000000000000 0.759061990794 0.521953018286 1.007825032230 Running in c2v symmetry. Rotational constants: A = 27.26297 B = 14.51533 C = 9.47217 [cm^-1] Rotational constants: A = 817323.21126 B = 435158.60141 C = 283968.37536 [MHz] Nuclear repulsion = 9.168193296424347 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-MTZVP Blend: DEF2-MTZVP Number of shells: 16 Number of basis functions: 30 Number of Cartesian functions: 32 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B973C <= B97-3c GGA-based 3C composite method with a TZ basis set, D3 and short-range basis set correction. (10.1063/1.5012601) J. G. Brandenburg, C.Bannwarth, A. Hansen, S. Grimme J. Chem. Phys. 148, 064104, 2018 Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 Becke 97-3c by Grimme et. al. => LibXC Density Thresholds <== XC_GGA_XC_B97_3C: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 66333 Total Blocks = 555 Max Points = 256 Max Functions = 30 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-MTZVP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 318 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-3 entry H line 18 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.310 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 1 Memory [MiB]: 317 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-MTZVP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 37 Number of basis functions: 113 Number of Cartesian functions: 133 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.056 [GiB]. Minimum eigenvalue in the overlap matrix is 8.3100311911E-03. Reciprocal condition number of the overlap matrix is 1.9373716111E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A1 15 15 A2 2 2 B1 5 5 B2 8 8 ------------------------- Total 30 30 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -76.08284645105681 -7.60828e+01 0.00000e+00 @DF-RKS iter 1: -76.18587054033716 -1.03024e-01 4.41191e-02 ADIIS/DIIS @DF-RKS iter 2: -75.54611228493152 6.39758e-01 8.15065e-02 ADIIS/DIIS @DF-RKS iter 3: -76.36939620424144 -8.23284e-01 1.67797e-02 ADIIS/DIIS @DF-RKS iter 4: -76.39752047560819 -2.81243e-02 1.31553e-03 ADIIS/DIIS @DF-RKS iter 5: -76.39768932550670 -1.68850e-04 1.03735e-04 ADIIS/DIIS @DF-RKS iter 6: -76.39769047439268 -1.14889e-06 8.92909e-06 DIIS @DF-RKS iter 7: -76.39769048393600 -9.54333e-09 2.22566e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 10.0000000476 ; deviation = 4.765e-08 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -18.743473 2A1 -0.931793 1B2 -0.483536 3A1 -0.337004 1B1 -0.256296 Virtual: 4A1 0.006306 2B2 0.079980 3B2 0.260001 5A1 0.277599 6A1 0.322589 2B1 0.332283 1A2 0.332690 7A1 0.421005 3B1 0.421505 8A1 0.478314 4B2 0.522610 5B2 0.725447 9A1 0.750723 10A1 1.890928 6B2 1.923373 11A1 2.011341 2A2 2.029735 4B1 2.057553 12A1 2.323870 5B1 2.442039 7B2 2.459057 13A1 2.596869 14A1 3.236424 8B2 3.512295 15A1 42.927204 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 3, 0, 1, 1 ] NA [ 3, 0, 1, 1 ] NB [ 3, 0, 1, 1 ] @DF-RKS Final Energy: -76.39769048393600 => Energetics <= Nuclear Repulsion Energy = 9.1681932964243469 One-Electron Energy = -123.0536426774302754 Two-Electron Energy = 46.7727237704726306 DFT Exchange-Correlation Energy = -9.2785414861989448 Empirical Dispersion Energy = -0.0064233872037717 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -76.3976904839360031 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : -0.2622082 0.9783140 0.7161058 Magnitude : 0.7161058 ------------------------------------------------------------------------------------ *** tstop() called on Hidetoshis-MacBook-Pro.local at Sat Jun 22 06:10:27 2024 Module time: user time = 0.41 seconds = 0.01 minutes system time = 0.03 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.07 seconds = 0.02 minutes system time = 0.10 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Scratch directory: /tmp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on Hidetoshis-MacBook-Pro.local *** at Sat Jun 22 06:10:27 2024 => Loading Basis Set <= Name: DEF2-MTZVPP Role: ORBITAL Keyword: BASIS atoms 1 entry O line 166 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-mtzvpp.gbs atoms 2-3 entry H line 10 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-mtzvpp.gbs => R2SCAN3C: Empirical Dispersion <= Grimme's -D4 (BJ-damping) Dispersion Correction with ATM Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimmme, S., J. Chem. Phys. 150, 154122 (2019) a1 = 0.420000 a2 = 5.650000 alp = 16.000000 s6 = 1.000000 s8 = 0.000000 s9 = 2.000000 ga = 2.000000 gc = 1.000000 wf = 6.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.065775570547 15.994914619570 H 0.000000000000 -0.759061990794 0.521953018286 1.007825032230 H 0.000000000000 0.759061990794 0.521953018286 1.007825032230 Running in c2v symmetry. Rotational constants: A = 27.26297 B = 14.51533 C = 9.47217 [cm^-1] Rotational constants: A = 817323.21126 B = 435158.60141 C = 283968.37536 [MHz] Nuclear repulsion = 9.168193296424347 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-MTZVPP Blend: DEF2-MTZVPP Number of shells: 16 Number of basis functions: 34 Number of Cartesian functions: 36 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: R2SCAN3C <= r2SCAN Meta-GGA based 3C composite method with a TZ basis set, gCP and D4 (10.1063/5.0040021) S. Grimme, A. Hansen, S. Ehlert, J.-M. Mewes J. Chem. Phys. 154, 064103, 2021 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_R2SCAN => Correlation Functionals <= 1.0000 XC_MGGA_C_R2SCAN => LibXC Density Thresholds <== XC_MGGA_C_R2SCAN: 1.00E-15 XC_MGGA_X_R2SCAN: 1.00E-11 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 65927 Total Blocks = 554 Max Points = 256 Max Functions = 34 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-MTZVPP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 318 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-3 entry H line 18 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.001 GiB; user supplied 0.209 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 1 Memory [MiB]: 213 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-MTZVPP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 37 Number of basis functions: 113 Number of Cartesian functions: 133 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.158 [GiB]. Minimum eigenvalue in the overlap matrix is 5.8473227215E-03. Reciprocal condition number of the overlap matrix is 1.4684521921E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A1 16 16 A2 3 3 B1 6 6 B2 9 9 ------------------------- Total 34 34 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -76.13308867434284 -7.61331e+01 0.00000e+00 @DF-RKS iter 1: -76.25494030655940 -1.21852e-01 3.54960e-02 ADIIS/DIIS @DF-RKS iter 2: -75.92442917914630 3.30511e-01 5.88059e-02 ADIIS/DIIS @DF-RKS iter 3: -76.41320025640937 -4.88771e-01 6.77677e-03 ADIIS/DIIS @DF-RKS iter 4: -76.41834105564368 -5.14080e-03 2.01823e-04 ADIIS/DIIS @DF-RKS iter 5: -76.41834574559351 -4.68995e-06 5.78415e-05 DIIS @DF-RKS iter 6: -76.41834613184268 -3.86249e-07 4.85208e-06 DIIS @DF-RKS iter 7: -76.41834613518611 -3.34343e-09 1.52569e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 10.0000001381 ; deviation = 1.381e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -18.950344 2A1 -0.975031 1B2 -0.496027 3A1 -0.352263 1B1 -0.273064 Virtual: 4A1 0.071760 2B2 0.157707 5A1 0.401982 2B1 0.424985 3B2 0.435779 6A1 0.444008 1A2 0.474810 7A1 0.516147 3B1 0.520432 4B2 0.694038 8A1 0.729059 9A1 1.218888 5B2 1.376543 2A2 2.031538 10A1 2.054755 6B2 2.070736 4B1 2.121696 7B2 2.410518 11A1 2.575805 5B1 2.631781 12A1 2.672057 8B2 2.885371 13A1 3.019483 6B1 3.082110 3A2 3.098980 14A1 3.400117 15A1 4.299519 9B2 4.743779 16A1 43.265016 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 3, 0, 1, 1 ] NA [ 3, 0, 1, 1 ] NB [ 3, 0, 1, 1 ] @DF-RKS Final Energy: -76.41834613518611 => Energetics <= Nuclear Repulsion Energy = 9.1681932964243469 One-Electron Energy = -123.0545184836947783 Two-Electron Energy = 46.7675156101033949 DFT Exchange-Correlation Energy = -9.3012604699458308 Empirical Dispersion Energy = 0.0017239119267536 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -76.4183461351861126 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : -0.2515275 0.9783140 0.7267865 Magnitude : 0.7267865 ------------------------------------------------------------------------------------ *** tstop() called on Hidetoshis-MacBook-Pro.local at Sat Jun 22 06:10:28 2024 Module time: user time = 0.80 seconds = 0.01 minutes system time = 0.05 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1.89 seconds = 0.03 minutes system time = 0.15 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Scratch directory: /tmp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on Hidetoshis-MacBook-Pro.local *** at Sat Jun 22 06:10:28 2024 => Loading Basis Set <= Name: VDZP Role: ORBITAL Keyword: BASIS atoms 1 entry O line 159 (ECP: line 2352) file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/vdzp.gbs atoms 2-3 entry H line 22 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/vdzp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! => WB97X3C: Empirical Dispersion <= Grimme's -D4 (BJ-damping) Dispersion Correction with ATM Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimmme, S., J. Chem. Phys. 150, 154122 (2019) a1 = 0.246400 a2 = 4.737000 alp = 16.000000 s6 = 1.000000 s8 = 0.000000 s9 = 1.000000 ga = 3.000000 gc = 2.000000 wf = 6.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 -0.065775570547 15.994914619570 H 0.000000000000 -0.759061990794 0.521953018286 1.007825032230 H 0.000000000000 0.759061990794 0.521953018286 1.007825032230 Running in c2v symmetry. Rotational constants: A = 27.26297 B = 14.51533 C = 9.47217 [cm^-1] Rotational constants: A = 817323.21126 B = 435158.60141 C = 283968.37536 [MHz] Nuclear repulsion = 6.963288251966015 Charge = 0 Multiplicity = 1 Electrons = 8 Nalpha = 4 Nbeta = 4 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: VDZP Blend: VDZP Number of shells: 11 Number of basis functions: 23 Number of Cartesian functions: 24 Spherical Harmonics?: true Max angular momentum: 2 Core potential: VDZP Number of shells: 4 Number of ECP primitives: 4 Number of ECP core electrons: 2 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 6.2.2 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97X3C <= wB97X basied 3C composite method with a small basis set, gCP and D4 (10.1063/5.0133026) M. Muller, A. Hansen, S. Grimme, J. Chem. Phys. 158, 014103 (2023) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97X-V range-separated functional => Exact (HF) Exchange <= 0.8330 HF,LR [omega = 0.3000] 0.1670 HF => LibXC Density Thresholds <== XC_HYB_GGA_XC_WB97X_V: 1.00E-14 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 66710 Total Blocks = 559 Max Points = 255 Max Functions = 23 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (VDZP AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 318 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-3 entry H line 18 file /Users/hidetoshi/.pyenv/versions/mambaforge-22.9.0-3/envs/psi4/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.002 GiB; user supplied 0.321 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 1 Memory [MiB]: 328 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (VDZP AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 37 Number of basis functions: 113 Number of Cartesian functions: 133 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.045 [GiB]. Minimum eigenvalue in the overlap matrix is 2.4792046281E-02. Reciprocal condition number of the overlap matrix is 7.1629949560E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A1 10 10 A2 2 2 B1 4 4 B2 7 7 ------------------------- Total 23 23 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -16.01540196130481 -1.60154e+01 0.00000e+00 @DF-RKS iter 1: -16.94681290019103 -9.31411e-01 6.63040e-02 ADIIS/DIIS @DF-RKS iter 2: -16.91240265585755 3.44102e-02 7.21515e-02 ADIIS/DIIS @DF-RKS iter 3: -17.27078260196478 -3.58380e-01 8.96008e-04 ADIIS/DIIS @DF-RKS iter 4: -17.27091790482284 -1.35303e-04 2.02680e-04 ADIIS/DIIS @DF-RKS iter 5: -17.27092975491147 -1.18501e-05 4.65928e-05 DIIS @DF-RKS iter 6: -17.27093030770748 -5.52796e-07 1.40627e-05 DIIS @DF-RKS iter 7: -17.27093036339403 -5.56865e-08 9.75147e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 8.0000003716 ; deviation = 3.716e-07 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -1.135361 1B2 -0.651897 2A1 -0.507124 1B1 -0.433804 Virtual: 3A1 0.064306 2B2 0.127013 4A1 0.482673 3B2 0.522669 2B1 0.593870 5A1 0.628781 4B2 0.698543 6A1 0.871033 1A2 0.980236 3B1 1.149090 7A1 1.175610 5B2 1.598202 6B2 1.927662 8A1 1.959959 4B1 2.368679 2A2 2.413687 9A1 2.492754 10A1 2.737785 7B2 3.188198 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 2, 0, 1, 1 ] NA [ 2, 0, 1, 1 ] NB [ 2, 0, 1, 1 ] @DF-RKS Final Energy: -17.27093036339403 => Energetics <= Nuclear Repulsion Energy = 6.9632882519660146 One-Electron Energy = -41.4602549848494846 Two-Electron Energy = 19.8001134206819103 DFT Exchange-Correlation Energy = -2.5738130677642856 Empirical Dispersion Energy = -0.0002639834281790 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -17.2709303633940259 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : -0.4247328 1.2269096 0.8021768 Magnitude : 0.8021768 ------------------------------------------------------------------------------------ *** tstop() called on Hidetoshis-MacBook-Pro.local at Sat Jun 22 06:10:28 2024 Module time: user time = 0.43 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 2.33 seconds = 0.04 minutes system time = 0.17 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes