hessian() using ref_gradient to assess stationary point. Based on options and gradient (rms=1.26E-05), recommend projecting translations and projecting rotations. hessian() will perform analytic frequency computation. *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:09 2022 => Loading Basis Set <= Name: 6-31G(D) Role: ORBITAL Keyword: BASIS atoms 1 entry O line 145 file /usr/local/share/psi4/basis/6-31g_d_.gbs atoms 2-3 entry H line 44 file /usr/local/share/psi4/basis/6-31g_d_.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -0.000000000000 0.064168202725 15.994914619570 H 0.754065268877 -0.000000000000 -0.509197971435 1.007825032230 H -0.754065268877 0.000000000000 -0.509197971365 1.007825032230 Running in c1 symmetry. Rotational constants: A = 28.64591 B = 14.70833 C = 9.71839 [cm^-1] Rotational constants: A = 858782.78430 B = 440944.75998 C = 291350.11439 [MHz] Nuclear repulsion = 9.288813693812973 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-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 => Loading Basis Set <= Name: (6-31G(D) AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /usr/local/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.001 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: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 2.1929055452E-02. Reciprocal condition number of the overlap matrix is 4.6701309350E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 19 19 ------------------------- Total 19 19 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.53864391684448 -7.55386e+01 0.00000e+00 @DF-RHF iter 1: -75.94078955447355 -4.02146e-01 2.14810e-02 DIIS @DF-RHF iter 2: -75.99236534741350 -5.15758e-02 1.23472e-02 DIIS @DF-RHF iter 3: -76.01036912956076 -1.80038e-02 1.09737e-03 DIIS @DF-RHF iter 4: -76.01070245758252 -3.33328e-04 2.48029e-04 DIIS @DF-RHF iter 5: -76.01071975346804 -1.72959e-05 4.62156e-05 DIIS @DF-RHF iter 6: -76.01072063186750 -8.78399e-07 7.33495e-06 DIIS @DF-RHF iter 7: -76.01072065618698 -2.43195e-08 1.16401e-06 DIIS @DF-RHF iter 8: -76.01072065680496 -6.17987e-10 2.46032e-07 DIIS @DF-RHF iter 9: -76.01072065683432 -2.93596e-11 3.39554e-08 DIIS @DF-RHF iter 10: -76.01072065683474 -4.12115e-13 4.04516e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.557862 2A -1.346146 3A -0.714289 4A -0.570783 5A -0.498202 Virtual: 6A 0.213027 7A 0.306888 8A 1.031796 9A 1.133452 10A 1.168066 11A 1.178546 12A 1.385216 13A 1.431246 14A 2.021216 15A 2.031102 16A 2.067958 17A 2.636165 18A 2.966121 19A 3.977762 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.01072065683474 => Energetics <= Nuclear Repulsion Energy = 9.2888136938129726 One-Electron Energy = -123.2245054533705968 Two-Electron Energy = 37.9249711027228784 Total Energy = -76.0107206568347493 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: -0.9544 Electronic Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: 0.0893 Dipole Moment: [e a0] X: -0.0000 Y: -0.0000 Z: -0.8651 Total: 0.8651 Dipole Moment: [D] X: -0.0000 Y: -0.0000 Z: -2.1990 Total: 2.1990 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:09 2022 Module time: user time = 0.27 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 1.46 seconds = 0.02 minutes system time = 0.11 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes *** tstart() called on 7eae7342188f *** at Thu Feb 24 02:20:09 2022 ------------------------------------------------------------ SCF HESS Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C2v Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -0.000000000000 0.064168202725 15.994914619570 H 0.754065268877 -0.000000000000 -0.509197971435 1.007825032230 H -0.754065268877 0.000000000000 -0.509197971365 1.007825032230 Nuclear repulsion = 9.288813693812973 ==> Basis Set <== Basis Set: 6-31G(D) Blend: 6-31G(D) Number of shells: 10 Number of basis functions: 19 Number of Cartesian functions: 19 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 2 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 DFHelper Memory: AOs need 0.001 GiB; user supplied 0.439 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]: 450 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G(D) AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis functions: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 ==> Coupled-Perturbed RHF Solver <== Maxiter = 100 Convergence = 1.000E-06 Number of equations = 9 ----------------------------------------------------- Iter Residual RMS Max RMS Remain Time [s] ----------------------------------------------------- 1 5.640e-01 7.913e-01 9 0 2 1.281e-01 1.617e-01 9 0 3 2.847e-02 4.581e-02 9 0 4 3.616e-03 5.983e-03 9 0 5 6.562e-04 9.566e-04 9 0 6 1.268e-04 1.936e-04 9 0 7 1.771e-05 3.157e-05 8 0 8 3.463e-06 7.070e-06 5 0 9 8.386e-07 1.535e-06 4 0 10 2.671e-07 1.862e-07 0 0 ## Total Hessian (Symmetry 0) ## Irrep: 1 Size: 9 x 9 1 2 3 4 5 1 0.78541000858814 0.00000000000000 0.00000000008228 -0.39270500419460 -0.00000000000000 2 0.00000000000000 -0.00002306005217 -0.00000000000000 -0.00000000000000 0.00001153001124 3 0.00000000008228 -0.00000000000000 0.53425105894361 0.22592400670925 0.00000000000000 4 -0.39270500419460 -0.00000000000000 0.22592400670925 0.42557623728460 0.00000000000000 5 -0.00000000000000 0.00001153001124 0.00000000000000 0.00000000000000 -0.00001130499881 6 0.29860860315819 0.00000000000000 -0.26712552943915 -0.26226630492913 -0.00000000000000 7 -0.39270500436736 -0.00000000000000 -0.22592400678268 -0.03287123307737 -0.00000000000000 8 -0.00000000000000 0.00001153003880 -0.00000000000000 0.00000000000000 -0.00000022501776 9 -0.29860860322843 -0.00000000000000 -0.26712552947832 0.03634229820537 0.00000000000000 6 7 8 9 1 0.29860860315819 -0.39270500436736 -0.00000000000000 -0.29860860322843 2 0.00000000000000 -0.00000000000000 0.00001153003880 -0.00000000000000 3 -0.26712552943915 -0.22592400678268 -0.00000000000000 -0.26712552947832 4 -0.26226630492913 -0.03287123307737 0.00000000000000 0.03634229820537 5 -0.00000000000000 -0.00000000000000 -0.00000022501776 0.00000000000000 6 0.24708325440514 -0.03634229823184 -0.00000000000000 0.02004227503677 7 -0.03634229823184 0.42557623744282 0.00000000000000 0.26226630501947 8 -0.00000000000000 0.00000000000000 -0.00001130502592 0.00000000000000 9 0.02004227503677 0.26226630501947 0.00000000000000 0.24708325444976 *** tstop() called on 7eae7342188f at Thu Feb 24 02:20:10 2022 Module time: user time = 0.48 seconds = 0.01 minutes system time = 0.53 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1.94 seconds = 0.03 minutes system time = 0.64 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 0 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 0 (0) pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0071 [cm^-1] pre-proj low-frequency mode: 0.0076 [cm^-1] pre-proj all modes:['18.4501i' '17.5340i' '17.0444i' '0.0043i' '0.0071' '0.0076' '1826.6105' '4070.6545' '4188.9434'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 0.0001i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj all modes:['0.0001i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '1826.6105' '4070.6545' '4188.9434'] Vibration 7 8 9 Freq [cm^-1] 1826.6105 4070.6545 4188.9434 Irrep A A A Reduced mass [u] 1.0823 1.0455 1.0829 Force const [mDyne/A] 2.1276 10.2073 11.1951 Turning point v=0 [a0] 0.2468 0.1682 0.1629 RMS dev v=0 [a0 u^1/2] 0.1815 0.1216 0.1199 IR activ [km/mol] 107.2840 18.2225 58.1722 Char temp [K] 2628.0858 5856.7656 6026.9569 ---------------------------------------------------------------------------------- 1 O -0.00 0.00 -0.07 -0.00 -0.00 0.05 -0.07 -0.00 -0.00 2 H 0.43 0.00 0.56 0.58 0.00 -0.40 0.56 -0.00 -0.43 3 H -0.43 0.00 0.56 -0.58 0.00 -0.40 0.56 -0.00 0.43 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 34.608 [cal/(mol K)] 144.801 [J/(mol K)] 0.05515177 [mEh/K] (mol. weight = 18.0106 [u], P = 101325.00 [Pa]) Rotational S 10.376 [cal/(mol K)] 43.411 [J/(mol K)] 0.01653455 [mEh/K] (symmetry no. = 2) Vibrational S 0.003 [cal/(mol K)] 0.012 [J/(mol K)] 0.00000462 [mEh/K] Total S 44.987 [cal/(mol K)] 188.225 [J/(mol K)] 0.07169094 [mEh/K] Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 0.023 [cal/(mol K)] 0.096 [J/(mol K)] 0.00003657 [mEh/K] Total Cv 5.985 [cal/(mol K)] 25.039 [J/(mol K)] 0.00953700 [mEh/K] Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791703 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 0.023 [cal/(mol K)] 0.096 [J/(mol K)] 0.00003657 [mEh/K] Total Cp 7.972 [cal/(mol K)] 33.354 [J/(mol K)] 0.01270381 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -76.01072066 [Eh] Zero-point energy, ZPE_vib = Sum_i nu_i / 2 Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Vibrational ZPE 14.419 [kcal/mol] 60.329 [kJ/mol] 0.02297807 [Eh] 5043.104 [cm^-1] Correction ZPE 14.419 [kcal/mol] 60.329 [kJ/mol] 0.02297807 [Eh] 5043.104 [cm^-1] Total ZPE, Electronic energy at 0 [K] -75.98774258 [Eh] Thermal Energy, E (includes ZPE) Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational E 14.420 [kcal/mol] 60.332 [kJ/mol] 0.02297931 [Eh] Correction E 16.197 [kcal/mol] 67.769 [kJ/mol] 0.02581186 [Eh] Total E, Electronic energy at 298.15 [K] -75.98490879 [Eh] Enthalpy, H_trans = E_trans + k_B * T Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational H 14.420 [kcal/mol] 60.332 [kJ/mol] 0.02297931 [Eh] Correction H 16.790 [kcal/mol] 70.248 [kJ/mol] 0.02675605 [Eh] Total H, Enthalpy at 298.15 [K] -75.98396461 [Eh] Gibbs free energy, G = H - T * S Electronic G 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational G -8.837 [kcal/mol] -36.975 [kJ/mol] -0.01408304 [Eh] Rotational G -2.205 [kcal/mol] -9.225 [kJ/mol] -0.00351350 [Eh] Vibrational G 14.419 [kcal/mol] 60.329 [kJ/mol] 0.02297793 [Eh] Correction G 3.377 [kcal/mol] 14.129 [kJ/mol] 0.00538139 [Eh] Total G, Free enthalpy at 298.15 [K] -76.00533926 [Eh]