----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Tuesday, 26 May 2020 05:55PM Process ID: 3335 Host: donald-HP-Notebook PSIDATADIR: /home/donald/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 600 mb molecule h2o { O 0 0 0 H 1 0 0 H -0.7 0.7 0 } set reference rhf set basis 6-31g optimize("scf") #E,wfn=energy("scf",return_wfn=True) set normal_modes_write on E,wfn=frequency("scf",return_wfn=True,dertype=1) Fock=wfn.Fa_subset("AO") core.Matrix.save(Fock,"h2o.Fock",append=True,saveLowerTriangle=True,saveSubBlocks=False) #core.Matrix.print_out(Fock) fchk(wfn,"h2o.fchk") molden(wfn,"h2o.molden") #nbo=NBOWriter(wfn) #nbo.write("h2o.47") -------------------------------------------------------------------------- Memory set to 572.205 MiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:49 2020 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.016787230993 -0.039170205651 0.000000000000 15.994914619570 H 0.983212769007 -0.039170205651 0.000000000000 1.007825032230 H -0.716787230993 0.660829794349 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 64.96259 B = 9.89712 C = 8.58863 [cm^-1] Rotational constants: A = 1947529.37580 B = 296708.11369 C = 257480.66778 [MHz] Nuclear repulsion = 8.797649789389610 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 8.1079265245E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.44481354414761 -7.54448e+01 0.00000e+00 @DF-RHF iter 1: -75.90084636821294 -4.56033e-01 3.55961e-02 DIIS @DF-RHF iter 2: -75.94766928613410 -4.68229e-02 2.10381e-02 DIIS @DF-RHF iter 3: -75.96696346907896 -1.92942e-02 1.67313e-03 DIIS @DF-RHF iter 4: -75.96732572951881 -3.62260e-04 3.63377e-04 DIIS @DF-RHF iter 5: -75.96734987587652 -2.41464e-05 6.92129e-05 DIIS @DF-RHF iter 6: -75.96735103982466 -1.16395e-06 1.78488e-05 DIIS @DF-RHF iter 7: -75.96735111246537 -7.26407e-08 2.33017e-06 DIIS @DF-RHF iter 8: -75.96735111331961 -8.54243e-10 3.06918e-07 DIIS @DF-RHF iter 9: -75.96735111332804 -8.42704e-12 3.16506e-08 DIIS @DF-RHF iter 10: -75.96735111332809 -5.68434e-14 4.17854e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.539214 2Ap -1.304902 3Ap -0.725300 4Ap -0.499795 1App -0.480732 Virtual: 5Ap 0.188810 6Ap 0.296420 7Ap 0.980176 2App 1.179181 8Ap 1.201073 9Ap 1.227317 10Ap 1.466260 11Ap 1.632944 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.96735111332809 => Energetics <= Nuclear Repulsion Energy = 8.7976497893896095 One-Electron Energy = -122.4301166477952734 Two-Electron Energy = 37.6651157450775784 Total Energy = -75.9673511133280783 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: 0.2497 Y: 0.5826 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0532 Y: 0.1333 Z: 0.0000 Dipole Moment: [e a0] X: 0.3029 Y: 0.7159 Z: 0.0000 Total: 0.7773 Dipole Moment: [D] X: 0.7698 Y: 1.8196 Z: 0.0000 Total: 1.9757 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:51 2020 Module time: user time = 1.51 seconds = 0.03 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1.51 seconds = 0.03 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:51 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.016787230993 -0.039170205651 0.000000000000 15.994914619570 H 0.983212769007 -0.039170205651 0.000000000000 1.007825032230 H -0.716787230993 0.660829794349 0.000000000000 1.007825032230 Nuclear repulsion = 8.797649789389610 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002821126395 0.013517604385 0.000000000000 2 0.059538355521 -0.028920225376 0.000000000000 3 -0.056717229126 0.015402620991 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:52 2020 Module time: user time = 0.47 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1.98 seconds = 0.03 minutes system time = 0.02 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 ---Fragment 1 Bond Connectivity--- 1 : 2 3 2 : 1 3 : 1 ---Fragment 1 Geometry and Gradient--- O -0.0317232690 -0.0740209610 0.0000000000 H 1.8580028565 -0.0740209610 0.0000000000 H -1.3545315568 1.2487873269 0.0000000000 -0.0028211264 0.0135176044 0.0000000000 0.0595383555 -0.0289202254 0.0000000000 -0.0567172291 0.0154026210 0.0000000000 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.889726 1.000000 R(1,3) = 1.870733 0.989949 B(2,1,3) = 2.356194 135.000000 Current energy : -75.9673511133 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.32867 Projected energy change by RFO approximation: -0.0276833771 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.000000 -0.490520 -0.062417 0.937583 2 R(1,3) = 0.989949 -0.420145 -0.051609 0.938340 3 B(2,1,3) = 135.000000 -0.004159 -16.665342 118.334658 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -75.96735111 -7.60e+01 5.95e-02 5.52e-02 o 2.91e-01 1.90e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -0.0388944330 -0.1021544772 0.0000000000 H 0.8886350773 0.0347825956 0.0000000000 H -0.6001023383 0.6498612623 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: O -0.020498418085 -0.049743520869 0.000000000000 H 0.907031095860 0.087193552479 0.000000000000 H -0.581706325571 0.702272221575 0.000000000000 gradient() will perform analytic gradient computation. *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:52 2020 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.020498418085 -0.049743520869 0.000000000000 15.994914619570 H 0.907031095860 0.087193552479 0.000000000000 1.007825032230 H -0.581706325571 0.702272221575 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 40.74871 B = 12.89320 C = 9.79423 [cm^-1] Rotational constants: A = 1221615.69630 B = 386528.28630 C = 293623.59758 [MHz] Nuclear repulsion = 9.355365819562156 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 READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8948427877E-02. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -76.05342687265261 -7.60534e+01 1.16103e-02 @DF-RHF iter 1: -75.98355934814427 6.98675e-02 2.77317e-03 DIIS @DF-RHF iter 2: -75.98397870577590 -4.19358e-04 1.30988e-03 DIIS @DF-RHF iter 3: -75.98406550236321 -8.67966e-05 3.11464e-04 DIIS @DF-RHF iter 4: -75.98407586481399 -1.03625e-05 6.37103e-05 DIIS @DF-RHF iter 5: -75.98407669666076 -8.31847e-07 6.57118e-06 DIIS @DF-RHF iter 6: -75.98407670619051 -9.52974e-09 8.98831e-07 DIIS @DF-RHF iter 7: -75.98407670631904 -1.28537e-10 1.42112e-07 DIIS @DF-RHF iter 8: -75.98407670632163 -2.58638e-12 9.49430e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.545804 2Ap -1.351265 3Ap -0.743807 4Ap -0.537244 1App -0.495624 Virtual: 5Ap 0.210565 6Ap 0.306304 7Ap 1.127838 8Ap 1.163635 2App 1.169787 9Ap 1.202038 10Ap 1.399988 11Ap 1.663510 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98407670632163 => Energetics <= Nuclear Repulsion Energy = 9.3553658195621558 One-Electron Energy = -123.3313984251780226 Two-Electron Energy = 37.9919558992942470 Total Energy = -75.9840767063216163 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: 0.3049 Y: 0.7399 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0490 Y: 0.1180 Z: 0.0000 Dipole Moment: [e a0] X: 0.3539 Y: 0.8579 Z: 0.0000 Total: 0.9280 Dipole Moment: [D] X: 0.8995 Y: 2.1806 Z: 0.0000 Total: 2.3588 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:53 2020 Module time: user time = 0.73 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2.74 seconds = 0.05 minutes system time = 0.04 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:53 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.020498418085 -0.049743520869 0.000000000000 15.994914619570 H 0.907031095860 0.087193552479 0.000000000000 1.007825032230 H -0.581706325571 0.702272221575 0.000000000000 1.007825032230 Nuclear repulsion = 9.355365819562156 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.010748897536 0.023928007012 0.000000000000 2 -0.007856472652 -0.011203839609 0.000000000000 3 -0.002892424883 -0.012724167402 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:53 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 3.20 seconds = 0.05 minutes system time = 0.06 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O -0.0387363962 -0.0940016310 0.0000000000 H 1.7140403584 0.1647719341 0.0000000000 H -1.0992656408 1.3271021643 0.0000000000 0.0107488975 0.0239280070 0.0000000000 -0.0078564727 -0.0112038396 0.0000000000 -0.0028924249 -0.0127241674 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.771776 0.937583 R(1,3) = 1.773206 0.938340 B(2,1,3) = 2.065329 118.334658 Current energy : -75.9840767063 Energy change for the previous step: Projected : -0.0276833771 Actual : -0.0167255930 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.13550 Projected energy change by RFO approximation: -0.0022072501 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.937583 0.077515 0.008151 0.945734 2 R(1,3) = 0.938340 0.069762 0.007197 0.945537 3 B(2,1,3) = 118.334658 -0.001340 -7.674079 110.660579 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -75.98407671 -1.67e-02 1.76e-02 1.25e-02 o 1.34e-01 7.82e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -0.0353550812 -0.0848536334 0.0000000000 H 0.8889321544 0.1154115030 0.0000000000 H -0.5487507222 0.7091643807 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: O -0.022992440460 -0.055637536624 0.000000000000 H 0.901294798716 0.144627600604 0.000000000000 H -0.536388083476 0.738380480645 0.000000000000 gradient() will perform analytic gradient computation. *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:53 2020 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022992440460 -0.055637536624 0.000000000000 15.994914619570 H 0.901294798716 0.144627600604 0.000000000000 1.007825032230 H -0.536388083476 0.738380480645 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.54556 B = 13.82676 C = 9.70405 [cm^-1] Rotational constants: A = 975691.28090 B = 414515.69521 C = 290920.24178 [MHz] Nuclear repulsion = 9.293798738787633 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 READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.7833499034E-02. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -75.97386405777765 -7.59739e+01 3.11747e-03 @DF-RHF iter 1: -75.98519605775998 -1.13320e-02 8.27714e-04 DIIS @DF-RHF iter 2: -75.98526411676036 -6.80590e-05 3.16882e-04 DIIS @DF-RHF iter 3: -75.98527648912943 -1.23724e-05 1.78159e-04 DIIS @DF-RHF iter 4: -75.98527991114202 -3.42201e-06 2.64074e-05 DIIS @DF-RHF iter 5: -75.98528005841726 -1.47275e-07 2.06182e-06 DIIS @DF-RHF iter 6: -75.98528005890942 -4.92165e-10 2.65312e-07 DIIS @DF-RHF iter 7: -75.98528005891801 -8.58336e-12 3.08027e-08 DIIS @DF-RHF iter 8: -75.98528005891809 -8.52651e-14 5.21879e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553420 2Ap -1.355678 3Ap -0.727347 4Ap -0.550501 1App -0.499008 Virtual: 5Ap 0.207848 6Ap 0.303795 7Ap 1.101197 2App 1.166822 8Ap 1.172550 9Ap 1.204591 10Ap 1.389424 11Ap 1.678650 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98528005891809 => Energetics <= Nuclear Repulsion Energy = 9.2937987387876326 One-Electron Energy = -123.1862488664203568 Two-Electron Energy = 37.9071700687146276 Total Energy = -75.9852800589181072 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: 0.3420 Y: 0.8275 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0359 Y: 0.0872 Z: 0.0000 Dipole Moment: [e a0] X: 0.3779 Y: 0.9147 Z: 0.0000 Total: 0.9897 Dipole Moment: [D] X: 0.9605 Y: 2.3249 Z: 0.0000 Total: 2.5155 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:54 2020 Module time: user time = 0.72 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3.94 seconds = 0.07 minutes system time = 0.08 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:54 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022992440460 -0.055637536624 0.000000000000 15.994914619570 H 0.901294798716 0.144627600604 0.000000000000 1.007825032230 H -0.536388083476 0.738380480645 0.000000000000 1.007825032230 Nuclear repulsion = 9.293798738787633 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000859171085 0.002578427024 0.000000000000 2 -0.005244333143 0.000770606192 0.000000000000 3 0.004385162058 -0.003349033216 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:55 2020 Module time: user time = 0.47 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4.41 seconds = 0.07 minutes system time = 0.08 seconds = 0.00 minutes total time = 6 seconds = 0.10 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O -0.0434494154 -0.1051397065 0.0000000000 H 1.7032003279 0.2733065553 0.0000000000 H -1.0136265747 1.3953368848 0.0000000000 0.0008591711 0.0025784270 0.0000000000 -0.0052443331 0.0007706062 0.0000000000 0.0043851621 -0.0033490332 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.787178 0.945734 R(1,3) = 1.786805 0.945537 B(2,1,3) = 1.931391 110.660579 Current energy : -75.9852800589 Energy change for the previous step: Projected : -0.0022072501 Actual : -0.0012033526 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02627 Projected energy change by RFO approximation: -0.0002218374 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.945734 0.040882 0.004257 0.949991 2 R(1,3) = 0.945537 0.042787 0.004465 0.950002 3 B(2,1,3) = 110.660579 0.000253 1.348611 112.009191 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -75.98528006 -1.20e-03 5.19e-03 4.57e-03 o 2.35e-02 1.52e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -0.0212066812 -0.0515051353 0.0000000000 H 0.9095356319 0.1387622513 0.0000000000 H -0.5464146773 0.7401134254 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: O -0.022692660935 -0.054943820909 0.000000000000 H 0.908049655823 0.135323566490 0.000000000000 H -0.547900659185 0.736674742952 0.000000000000 gradient() will perform analytic gradient computation. *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:55 2020 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022692660935 -0.054943820909 0.000000000000 15.994914619570 H 0.908049655823 0.135323566490 0.000000000000 1.007825032230 H -0.547900659185 0.736674742952 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 33.37819 B = 13.48162 C = 9.60294 [cm^-1] Rotational constants: A = 1000653.07261 B = 404168.74719 C = 287888.96430 [MHz] Nuclear repulsion = 9.248424104981815 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 READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8814945901E-02. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -75.98103370821956 -7.59810e+01 1.00198e-03 @DF-RHF iter 1: -75.98533534063628 -4.30163e-03 1.60493e-04 DIIS @DF-RHF iter 2: -75.98533697712902 -1.63649e-06 6.66231e-05 DIIS @DF-RHF iter 3: -75.98533721841849 -2.41289e-07 2.24151e-05 DIIS @DF-RHF iter 4: -75.98533726041899 -4.20005e-08 4.10165e-06 DIIS @DF-RHF iter 5: -75.98533726384046 -3.42148e-09 3.99118e-07 DIIS @DF-RHF iter 6: -75.98533726387612 -3.56550e-11 6.19325e-08 DIIS @DF-RHF iter 7: -75.98533726387686 -7.38964e-13 9.51890e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553180 2Ap -1.351816 3Ap -0.726886 4Ap -0.547298 1App -0.498029 Virtual: 5Ap 0.206958 6Ap 0.302884 7Ap 1.108614 8Ap 1.157731 2App 1.167396 9Ap 1.204529 10Ap 1.389408 11Ap 1.674956 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98533726387686 => Energetics <= Nuclear Repulsion Energy = 9.2484241049818152 One-Electron Energy = -123.1131043444178630 Two-Electron Energy = 37.8793429755591760 Total Energy = -75.9853372638768576 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: 0.3375 Y: 0.8172 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0367 Y: 0.0889 Z: 0.0000 Dipole Moment: [e a0] X: 0.3743 Y: 0.9061 Z: 0.0000 Total: 0.9804 Dipole Moment: [D] X: 0.9513 Y: 2.3032 Z: 0.0000 Total: 2.4919 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:55 2020 Module time: user time = 0.71 seconds = 0.01 minutes system time = 0.03 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 5.13 seconds = 0.09 minutes system time = 0.12 seconds = 0.00 minutes total time = 6 seconds = 0.10 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:55 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022692660935 -0.054943820909 0.000000000000 15.994914619570 H 0.908049655823 0.135323566490 0.000000000000 1.007825032230 H -0.547900659185 0.736674742952 0.000000000000 1.007825032230 Nuclear repulsion = 9.248424104981815 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000220030637 0.000506136502 0.000000000000 2 0.000868176720 -0.000660795996 0.000000000000 3 -0.001088207357 0.000154659494 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:56 2020 Module time: user time = 0.45 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 5.59 seconds = 0.09 minutes system time = 0.12 seconds = 0.00 minutes total time = 7 seconds = 0.12 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O -0.0428829142 -0.1038287738 0.0000000000 H 1.7159651578 0.2557244790 0.0000000000 H -1.0353821898 1.3921135077 0.0000000000 0.0002200306 0.0005061365 0.0000000000 0.0008681767 -0.0006607960 0.0000000000 -0.0010882074 0.0001546595 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.795223 0.949991 R(1,3) = 1.795243 0.950002 B(2,1,3) = 1.954929 112.009191 Current energy : -75.9853372639 Energy change for the previous step: Projected : -0.0002218374 Actual : -0.0000572050 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00892 Projected energy change by RFO approximation: -0.0000197604 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.949991 -0.005917 -0.000360 0.949631 2 R(1,3) = 0.950002 -0.006018 -0.000360 0.949642 3 B(2,1,3) = 112.009191 -0.000112 -0.507830 111.501360 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -75.98533726 -5.72e-05 1.47e-03 1.04e-03 o 8.86e-03 5.15e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) O -0.0235277914 -0.0569666469 0.0000000000 H 0.9060093298 0.1373500497 0.0000000000 H -0.5450252041 0.7366710826 0.0000000000 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: O -0.022832856223 -0.055283397421 0.000000000000 H 0.906704268604 0.139033299937 0.000000000000 H -0.544330271007 0.738354335162 0.000000000000 gradient() will perform analytic gradient computation. *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:56 2020 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.906704268604 0.139033299937 0.000000000000 1.007825032230 H -0.544330271007 0.738354335162 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.96943 B = 13.57312 C = 9.61481 [cm^-1] Rotational constants: A = 988398.56355 B = 406911.80580 C = 288244.86163 [MHz] Nuclear repulsion = 9.252940673158296 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 READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8621974723E-02. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -75.98553310141999 -7.59855e+01 1.93788e-04 @DF-RHF iter 1: -75.98534345866450 1.89643e-04 5.14170e-05 DIIS @DF-RHF iter 2: -75.98534367000494 -2.11340e-07 2.12956e-05 DIIS @DF-RHF iter 3: -75.98534370855857 -3.85536e-08 9.90943e-06 DIIS @DF-RHF iter 4: -75.98534372029144 -1.17329e-08 1.64940e-06 DIIS @DF-RHF iter 5: -75.98534372087614 -5.84706e-10 7.09893e-08 DIIS @DF-RHF iter 6: -75.98534372087657 -4.26326e-13 1.22607e-08 DIIS @DF-RHF iter 7: -75.98534372087657 0.00000e+00 1.45735e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553518 2Ap -1.352576 3Ap -0.726301 4Ap -0.548314 1App -0.498315 Virtual: 5Ap 0.206984 6Ap 0.302909 7Ap 1.105215 8Ap 1.161559 2App 1.167189 9Ap 1.204723 10Ap 1.388977 11Ap 1.676235 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98534372087657 => Energetics <= Nuclear Repulsion Energy = 9.2529406731582959 One-Electron Energy = -123.1185218289184462 Two-Electron Energy = 37.8802374348835826 Total Energy = -75.9853437208765712 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: 0.3396 Y: 0.8223 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0361 Y: 0.0873 Z: 0.0000 Dipole Moment: [e a0] X: 0.3757 Y: 0.9096 Z: 0.0000 Total: 0.9841 Dipole Moment: [D] X: 0.9549 Y: 2.3120 Z: 0.0000 Total: 2.5014 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:57 2020 Module time: user time = 0.72 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 6.33 seconds = 0.11 minutes system time = 0.15 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:57 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.906704268604 0.139033299937 0.000000000000 1.007825032230 H -0.544330271007 0.738354335162 0.000000000000 1.007825032230 Nuclear repulsion = 9.252940673158296 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000028600523 -0.000098051489 0.000000000000 2 -0.000036523492 0.000065967659 0.000000000000 3 0.000065124015 0.000032083830 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:57 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 6.79 seconds = 0.11 minutes system time = 0.15 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- O -0.0431478449 -0.1044704804 0.0000000000 H 1.7134227444 0.2627348592 0.0000000000 H -1.0286351340 1.3952874770 0.0000000000 -0.0000286005 -0.0000980515 0.0000000000 -0.0000365235 0.0000659677 0.0000000000 0.0000651240 0.0000320838 0.0000000000 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 1.794542 0.949631 R(1,3) = 1.794564 0.949642 B(2,1,3) = 1.946066 111.501360 Current energy : -75.9853437209 Energy change for the previous step: Projected : -0.0000197604 Actual : -0.0000064570 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 4 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.00074 Projected energy change by RFO approximation: -0.0000001210 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 0.949631 0.000183 -0.000004 0.949627 2 R(1,3) = 0.949642 0.000074 -0.000020 0.949622 3 B(2,1,3) = 111.501360 0.000010 0.042291 111.543652 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 5 -75.98534372 -6.46e-06 1.29e-04 * 7.59e-05 o 7.38e-04 * 4.27e-04 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 5 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -75.967351113328 -75.967351113328 0.05953836 0.05517311 0.29086509 0.18975985 ~ 2 -75.984076706322 -0.016725592994 0.01760478 0.01251866 0.13393794 0.07823376 ~ 3 -75.985280058918 -0.001203352596 0.00519336 0.00457122 0.02353771 0.01516500 ~ 4 -75.985337263877 -0.000057204959 0.00147440 0.00103655 0.00886331 0.00514729 ~ 5 -75.985343720877 -0.000006457000 0.00012929 0.00007592 0.00073813 0.00042674 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -75.9853437208766 Final (previous) structure: Cartesian Geometry (in Angstrom) O -0.0228328561 -0.0552833972 0.0000000000 H 0.9067042650 0.1390332994 0.0000000000 H -0.5443302689 0.7383543323 0.0000000000 Saving final (previous) structure. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: O -0.022832856223 -0.055283397421 0.000000000000 H 0.906704268604 0.139033299937 0.000000000000 H -0.544330271007 0.738354335162 0.000000000000 Removing binary optimization data file. Cleaning optimization helper files. gradient() will perform analytic gradient computation. *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:57 2020 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.906704268604 0.139033299937 0.000000000000 1.007825032230 H -0.544330271007 0.738354335162 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.96943 B = 13.57312 C = 9.61481 [cm^-1] Rotational constants: A = 988398.56355 B = 406911.80580 C = 288244.86163 [MHz] Nuclear repulsion = 9.252940673158296 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8621974723E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52841154674201 -7.55284e+01 0.00000e+00 @DF-RHF iter 1: -75.91449151937751 -3.86080e-01 3.60266e-02 DIIS @DF-RHF iter 2: -75.96689785778460 -5.24063e-02 2.05186e-02 DIIS @DF-RHF iter 3: -75.98502228362467 -1.81244e-02 1.69990e-03 DIIS @DF-RHF iter 4: -75.98533228076438 -3.09997e-04 2.96256e-04 DIIS @DF-RHF iter 5: -75.98534329409294 -1.10133e-05 4.75176e-05 DIIS @DF-RHF iter 6: -75.98534370155613 -4.07463e-07 9.90421e-06 DIIS @DF-RHF iter 7: -75.98534372032634 -1.87702e-08 1.77347e-06 DIIS @DF-RHF iter 8: -75.98534372086881 -5.42471e-10 2.73492e-07 DIIS @DF-RHF iter 9: -75.98534372087650 -7.68807e-12 2.74345e-08 DIIS @DF-RHF iter 10: -75.98534372087661 -1.13687e-13 2.82908e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553518 2Ap -1.352576 3Ap -0.726301 4Ap -0.548314 1App -0.498315 Virtual: 5Ap 0.206984 6Ap 0.302909 7Ap 1.105215 8Ap 1.161559 2App 1.167189 9Ap 1.204723 10Ap 1.388977 11Ap 1.676235 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98534372087661 => Energetics <= Nuclear Repulsion Energy = 9.2529406731582959 One-Electron Energy = -123.1185218251932270 Two-Electron Energy = 37.8802374311583350 Total Energy = -75.9853437208765996 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: 0.3396 Y: 0.8223 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0361 Y: 0.0873 Z: 0.0000 Dipole Moment: [e a0] X: 0.3757 Y: 0.9096 Z: 0.0000 Total: 0.9841 Dipole Moment: [D] X: 0.9549 Y: 2.3120 Z: 0.0000 Total: 2.5014 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:59 2020 Module time: user time = 1.43 seconds = 0.02 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 8.25 seconds = 0.14 minutes system time = 0.18 seconds = 0.00 minutes total time = 10 seconds = 0.17 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:55:59 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.906704268604 0.139033299937 0.000000000000 1.007825032230 H -0.544330271007 0.738354335162 0.000000000000 1.007825032230 Nuclear repulsion = 9.252940673158296 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000028600514 -0.000098051360 0.000000000000 2 -0.000036523466 0.000065967596 0.000000000000 3 0.000065123980 0.000032083763 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:55:59 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 8.72 seconds = 0.15 minutes system time = 0.18 seconds = 0.00 minutes total time = 10 seconds = 0.17 minutes Based on options and gradient (rms=4.87E-05), recommend projecting translations and projecting rotations. hessian() will perform frequency computation by finite difference of analytic gradients. ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Using finite-differences of gradients to determine vibrational frequencies and normal modes. Resulting frequencies are only valid at stationary points. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 3. Number of irreps is 2. Number of SALCs is 3. Translations projected? 1. Rotations projected? 1. Index of SALCs per irrep: 1 : 0 1 2 2 : Number of SALCs per irrep: Irrep 1: 3 Irrep 2: 0 Number of geometries (including reference) is 7. Number of displacements per irrep: Irrep 1: 6 Irrep 2: 0 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.906704268604 0.139033299937 0.000000000000 1.007825032230 H -0.544330271007 0.738354335162 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.96943 B = 13.57312 C = 9.61481 [cm^-1] Rotational constants: A = 988398.56355 B = 406911.80580 C = 288244.86163 [MHz] Nuclear repulsion = 9.252940673158296 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8621974723E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52841154674201 -7.55284e+01 0.00000e+00 @DF-RHF iter 1: -75.91449151937751 -3.86080e-01 3.60266e-02 DIIS @DF-RHF iter 2: -75.96689785778460 -5.24063e-02 2.05186e-02 DIIS @DF-RHF iter 3: -75.98502228362467 -1.81244e-02 1.69990e-03 DIIS @DF-RHF iter 4: -75.98533228076438 -3.09997e-04 2.96256e-04 DIIS @DF-RHF iter 5: -75.98534329409294 -1.10133e-05 4.75176e-05 DIIS @DF-RHF iter 6: -75.98534370155613 -4.07463e-07 9.90421e-06 DIIS @DF-RHF iter 7: -75.98534372032634 -1.87702e-08 1.77347e-06 DIIS @DF-RHF iter 8: -75.98534372086881 -5.42471e-10 2.73492e-07 DIIS @DF-RHF iter 9: -75.98534372087650 -7.68807e-12 2.74345e-08 DIIS @DF-RHF iter 10: -75.98534372087661 -1.13687e-13 2.82908e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553518 2Ap -1.352576 3Ap -0.726301 4Ap -0.548314 1App -0.498315 Virtual: 5Ap 0.206984 6Ap 0.302909 7Ap 1.105215 8Ap 1.161559 2App 1.167189 9Ap 1.204723 10Ap 1.388977 11Ap 1.676235 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98534372087661 => Energetics <= Nuclear Repulsion Energy = 9.2529406731582959 One-Electron Energy = -123.1185218251932270 Two-Electron Energy = 37.8802374311583350 Total Energy = -75.9853437208765996 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: 0.3396 Y: 0.8223 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0361 Y: 0.0873 Z: 0.0000 Dipole Moment: [e a0] X: 0.3757 Y: 0.9096 Z: 0.0000 Total: 0.9841 Dipole Moment: [D] X: 0.9549 Y: 2.3120 Z: 0.0000 Total: 2.5014 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:02 2020 Module time: user time = 1.48 seconds = 0.02 minutes system time = 0.01 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 10.87 seconds = 0.18 minutes system time = 0.22 seconds = 0.00 minutes total time = 13 seconds = 0.22 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:02 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.906704268604 0.139033299937 0.000000000000 1.007825032230 H -0.544330271007 0.738354335162 0.000000000000 1.007825032230 Nuclear repulsion = 9.252940673158296 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000028600514 -0.000098051360 0.000000000000 2 -0.000036523466 0.000065967596 0.000000000000 3 0.000065123980 0.000032083763 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:02 2020 Module time: user time = 0.47 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 11.34 seconds = 0.19 minutes system time = 0.22 seconds = 0.00 minutes total time = 13 seconds = 0.22 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.023024637469 -0.055309678033 0.000000000000 15.994914619570 H 0.908571031566 0.140076916342 0.000000000000 1.007825032230 H -0.543153326419 0.737727811145 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.86281 B = 13.57295 C = 9.60564 [cm^-1] Rotational constants: A = 985202.30512 B = 406906.84668 C = 287969.92161 [MHz] Nuclear repulsion = 9.248366559413824 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8663240727E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52776587305112 -7.55278e+01 0.00000e+00 @DF-RHF iter 1: -75.91443632971190 -3.86670e-01 3.60261e-02 DIIS @DF-RHF iter 2: -75.96686390389657 -5.24276e-02 2.05328e-02 DIIS @DF-RHF iter 3: -75.98501426302974 -1.81504e-02 1.70096e-03 DIIS @DF-RHF iter 4: -75.98532499978928 -3.10737e-04 2.96904e-04 DIIS @DF-RHF iter 5: -75.98533604846195 -1.10487e-05 4.75283e-05 DIIS @DF-RHF iter 6: -75.98533645561969 -4.07158e-07 9.90593e-06 DIIS @DF-RHF iter 7: -75.98533647439216 -1.87725e-08 1.77762e-06 DIIS @DF-RHF iter 8: -75.98533647493802 -5.45867e-10 2.74533e-07 DIIS @DF-RHF iter 9: -75.98533647494578 -7.75913e-12 2.75282e-08 DIIS @DF-RHF iter 10: -75.98533647494598 -1.98952e-13 2.83552e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553680 2Ap -1.352413 3Ap -0.725870 4Ap -0.548407 1App -0.498327 Virtual: 5Ap 0.206847 6Ap 0.302777 7Ap 1.104335 8Ap 1.161513 2App 1.167159 9Ap 1.204837 10Ap 1.388746 11Ap 1.676413 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98533647494598 => Energetics <= Nuclear Repulsion Energy = 9.2483665594138245 One-Electron Energy = -123.1100117895158803 Two-Electron Energy = 37.8763087551560815 Total Energy = -75.9853364749459672 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: 0.3425 Y: 0.8226 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0345 Y: 0.0872 Z: 0.0000 Dipole Moment: [e a0] X: 0.3769 Y: 0.9099 Z: 0.0000 Total: 0.9849 Dipole Moment: [D] X: 0.9581 Y: 2.3127 Z: 0.0000 Total: 2.5033 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:04 2020 Module time: user time = 1.39 seconds = 0.02 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 12.74 seconds = 0.21 minutes system time = 0.24 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:04 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.023024637469 -0.055309678033 0.000000000000 15.994914619570 H 0.908571031566 0.140076916342 0.000000000000 1.007825032230 H -0.543153326419 0.737727811145 0.000000000000 1.007825032230 Nuclear repulsion = 9.248366559413824 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003325207419 0.000496335937 0.000000000000 2 0.002340787246 0.000674977924 0.000000000000 3 0.000984420173 -0.001171313861 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:04 2020 Module time: user time = 0.44 seconds = 0.01 minutes system time = 0.02 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 13.19 seconds = 0.22 minutes system time = 0.26 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022641074977 -0.055257116808 0.000000000000 15.994914619570 H 0.904837505642 0.137989683532 0.000000000000 1.007825032230 H -0.545507215595 0.738980859179 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 33.07780 B = 13.57295 C = 9.62393 [cm^-1] Rotational constants: A = 991647.47101 B = 406906.81600 C = 288518.02091 [MHz] Nuclear repulsion = 9.257573993325611 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8576776699E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52904998827344 -7.55290e+01 0.00000e+00 @DF-RHF iter 1: -75.91452963009448 -3.85480e-01 3.60276e-02 DIIS @DF-RHF iter 2: -75.96691652163599 -5.23869e-02 2.05048e-02 DIIS @DF-RHF iter 3: -75.98501595599717 -1.80994e-02 1.69890e-03 DIIS @DF-RHF iter 4: -75.98532526444490 -3.09308e-04 2.95661e-04 DIIS @DF-RHF iter 5: -75.98533624761271 -1.09832e-05 4.75177e-05 DIIS @DF-RHF iter 6: -75.98533665559597 -4.07983e-07 9.90529e-06 DIIS @DF-RHF iter 7: -75.98533667437408 -1.87781e-08 1.76968e-06 DIIS @DF-RHF iter 8: -75.98533667491324 -5.39160e-10 2.72525e-07 DIIS @DF-RHF iter 9: -75.98533667492089 -7.64544e-12 2.73540e-08 DIIS @DF-RHF iter 10: -75.98533667492110 -2.13163e-13 2.83007e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553356 2Ap -1.352745 3Ap -0.726733 4Ap -0.548220 1App -0.498303 Virtual: 5Ap 0.207115 6Ap 0.303041 7Ap 1.106006 8Ap 1.161690 2App 1.167220 9Ap 1.204619 10Ap 1.389230 11Ap 1.676060 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98533667492110 => Energetics <= Nuclear Repulsion Energy = 9.2575739933256109 One-Electron Energy = -123.1271090932782926 Two-Electron Energy = 37.8841984250315704 Total Energy = -75.9853366749211148 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: 0.3368 Y: 0.8219 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0377 Y: 0.0875 Z: 0.0000 Dipole Moment: [e a0] X: 0.3744 Y: 0.9093 Z: 0.0000 Total: 0.9834 Dipole Moment: [D] X: 0.9517 Y: 2.3113 Z: 0.0000 Total: 2.4995 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:06 2020 Module time: user time = 1.39 seconds = 0.02 minutes system time = 0.02 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 14.60 seconds = 0.24 minutes system time = 0.28 seconds = 0.00 minutes total time = 17 seconds = 0.28 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:06 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022641074977 -0.055257116808 0.000000000000 15.994914619570 H 0.904837505642 0.137989683532 0.000000000000 1.007825032230 H -0.545507215595 0.738980859179 0.000000000000 1.007825032230 Nuclear repulsion = 9.257573993325611 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.003302929380 -0.000675829654 0.000000000000 2 -0.002452744552 -0.000548742350 0.000000000000 3 -0.000850184828 0.001224572004 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:06 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 15.06 seconds = 0.25 minutes system time = 0.29 seconds = 0.00 minutes total time = 17 seconds = 0.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055498364849 0.000000000000 15.994914619570 H 0.906535014332 0.140329357771 0.000000000000 1.007825032230 H -0.544161016736 0.740469966412 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.75163 B = 13.57308 C = 9.59618 [cm^-1] Rotational constants: A = 981869.07961 B = 406910.58609 C = 287686.32816 [MHz] Nuclear repulsion = 9.243566397507047 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8709865064E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52709993508992 -7.55271e+01 0.00000e+00 @DF-RHF iter 1: -75.91439158714499 -3.87292e-01 3.60252e-02 DIIS @DF-RHF iter 2: -75.96683967830170 -5.24481e-02 2.05473e-02 DIIS @DF-RHF iter 3: -75.98501635187117 -1.81767e-02 1.70200e-03 DIIS @DF-RHF iter 4: -75.98532781445158 -3.11463e-04 2.97532e-04 DIIS @DF-RHF iter 5: -75.98533889543465 -1.10810e-05 4.75294e-05 DIIS @DF-RHF iter 6: -75.98533930207680 -4.06642e-07 9.90486e-06 DIIS @DF-RHF iter 7: -75.98533932084104 -1.87642e-08 1.78157e-06 DIIS @DF-RHF iter 8: -75.98533932139019 -5.49150e-10 2.75556e-07 DIIS @DF-RHF iter 9: -75.98533932139811 -7.92966e-12 2.76134e-08 DIIS @DF-RHF iter 10: -75.98533932139827 -1.56319e-13 2.83545e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553849 2Ap -1.352239 3Ap -0.725423 4Ap -0.548503 1App -0.498340 Virtual: 5Ap 0.206710 6Ap 0.302638 7Ap 1.103506 8Ap 1.161379 2App 1.167128 9Ap 1.204953 10Ap 1.388488 11Ap 1.676598 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98533932139827 => Energetics <= Nuclear Repulsion Energy = 9.2435663975070472 One-Electron Energy = -123.1011057639401827 Two-Electron Energy = 37.8722000450348588 Total Energy = -75.9853393213982713 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: 0.3396 Y: 0.8255 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0362 Y: 0.0857 Z: 0.0000 Dipole Moment: [e a0] X: 0.3758 Y: 0.9112 Z: 0.0000 Total: 0.9856 Dipole Moment: [D] X: 0.9551 Y: 2.3160 Z: 0.0000 Total: 2.5052 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:07 2020 Module time: user time = 1.40 seconds = 0.02 minutes system time = 0.00 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 16.48 seconds = 0.27 minutes system time = 0.29 seconds = 0.00 minutes total time = 18 seconds = 0.30 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:07 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055498364849 0.000000000000 15.994914619570 H 0.906535014332 0.140329357771 0.000000000000 1.007825032230 H -0.544161016736 0.740469966412 0.000000000000 1.007825032230 Nuclear repulsion = 9.243566397507047 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000889099860 -0.002067077613 0.000000000000 2 -0.000071929953 0.000284758878 0.000000000000 3 -0.000817169906 0.001782318735 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:08 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 16.94 seconds = 0.28 minutes system time = 0.30 seconds = 0.01 minutes total time = 19 seconds = 0.32 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055068429992 0.000000000000 15.994914619570 H 0.906873522875 0.137737242103 0.000000000000 1.007825032230 H -0.544499525279 0.736238703913 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 33.18971 B = 13.57308 C = 9.63344 [cm^-1] Rotational constants: A = 995002.37057 B = 406910.62930 C = 288803.25726 [MHz] Nuclear repulsion = 9.262327744274854 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8533751426E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52971681909948 -7.55297e+01 0.00000e+00 @DF-RHF iter 1: -75.91458205117465 -3.84865e-01 3.60282e-02 DIIS @DF-RHF iter 2: -75.96694720816572 -5.23652e-02 2.04902e-02 DIIS @DF-RHF iter 3: -75.98502009454000 -1.80729e-02 1.69782e-03 DIIS @DF-RHF iter 4: -75.98532864581445 -3.08551e-04 2.94998e-04 DIIS @DF-RHF iter 5: -75.98533959323083 -1.09474e-05 4.75076e-05 DIIS @DF-RHF iter 6: -75.98534000155084 -4.08320e-07 9.90353e-06 DIIS @DF-RHF iter 7: -75.98534002032633 -1.87755e-08 1.76539e-06 DIIS @DF-RHF iter 8: -75.98534002086201 -5.35678e-10 2.71462e-07 DIIS @DF-RHF iter 9: -75.98534002086959 -7.57439e-12 2.72584e-08 DIIS @DF-RHF iter 10: -75.98534002086974 -1.56319e-13 2.82437e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553187 2Ap -1.352914 3Ap -0.727181 4Ap -0.548124 1App -0.498290 Virtual: 5Ap 0.207256 6Ap 0.303177 7Ap 1.106914 8Ap 1.161737 2App 1.167251 9Ap 1.204509 10Ap 1.389473 11Ap 1.675877 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98534002086974 => Energetics <= Nuclear Repulsion Energy = 9.2623277442748542 One-Electron Energy = -123.1359444037814797 Two-Electron Energy = 37.8882766386368957 Total Energy = -75.9853400208697281 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: 0.3396 Y: 0.8191 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0360 Y: 0.0890 Z: 0.0000 Dipole Moment: [e a0] X: 0.3756 Y: 0.9080 Z: 0.0000 Total: 0.9826 Dipole Moment: [D] X: 0.9547 Y: 2.3080 Z: 0.0000 Total: 2.4976 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:09 2020 Module time: user time = 1.40 seconds = 0.02 minutes system time = 0.02 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 18.35 seconds = 0.31 minutes system time = 0.32 seconds = 0.01 minutes total time = 20 seconds = 0.33 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:09 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055068429992 0.000000000000 15.994914619570 H 0.906873522875 0.137737242103 0.000000000000 1.007825032230 H -0.544499525279 0.736238703913 0.000000000000 1.007825032230 Nuclear repulsion = 9.262327744274854 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000966971854 0.001888864445 0.000000000000 2 0.000001446200 -0.000152305089 0.000000000000 3 0.000965525654 -0.001736559356 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:10 2020 Module time: user time = 0.45 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 18.80 seconds = 0.31 minutes system time = 0.33 seconds = 0.01 minutes total time = 21 seconds = 0.35 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.904981763818 0.139744746373 0.000000000000 1.007825032230 H -0.542607766221 0.737642888727 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.96943 B = 13.63780 C = 9.64722 [cm^-1] Rotational constants: A = 988398.56355 B = 408850.86804 C = 289216.51463 [MHz] Nuclear repulsion = 9.268224046286541 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8373731890E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.53082705740174 -7.55308e+01 0.00000e+00 @DF-RHF iter 1: -75.91449233927331 -3.83665e-01 3.60424e-02 DIIS @DF-RHF iter 2: -75.96694956884986 -5.24572e-02 2.04894e-02 DIIS @DF-RHF iter 3: -75.98501843322403 -1.80689e-02 1.69755e-03 DIIS @DF-RHF iter 4: -75.98532618598308 -3.07753e-04 2.94186e-04 DIIS @DF-RHF iter 5: -75.98533702052785 -1.08345e-05 4.72467e-05 DIIS @DF-RHF iter 6: -75.98533742213095 -4.01603e-07 9.78351e-06 DIIS @DF-RHF iter 7: -75.98533744038760 -1.82566e-08 1.75383e-06 DIIS @DF-RHF iter 8: -75.98533744091705 -5.29454e-10 2.71228e-07 DIIS @DF-RHF iter 9: -75.98533744092464 -7.58860e-12 2.71888e-08 DIIS @DF-RHF iter 10: -75.98533744092479 -1.56319e-13 2.80612e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553326 2Ap -1.353545 3Ap -0.727022 4Ap -0.548781 1App -0.498482 Virtual: 5Ap 0.207350 6Ap 0.303273 7Ap 1.105045 8Ap 1.164468 2App 1.167125 9Ap 1.204579 10Ap 1.389326 11Ap 1.676671 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98533744092479 => Energetics <= Nuclear Repulsion Energy = 9.2682240462865408 One-Electron Energy = -123.1448107814037769 Two-Electron Energy = 37.8912492941924270 Total Energy = -75.9853374409248090 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: 0.3396 Y: 0.8223 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0363 Y: 0.0880 Z: 0.0000 Dipole Moment: [e a0] X: 0.3759 Y: 0.9102 Z: 0.0000 Total: 0.9848 Dipole Moment: [D] X: 0.9556 Y: 2.3136 Z: 0.0000 Total: 2.5031 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:11 2020 Module time: user time = 1.40 seconds = 0.02 minutes system time = 0.03 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 20.21 seconds = 0.34 minutes system time = 0.37 seconds = 0.01 minutes total time = 22 seconds = 0.37 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:11 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.904981763818 0.139744746373 0.000000000000 1.007825032230 H -0.542607766221 0.737642888727 0.000000000000 1.007825032230 Nuclear repulsion = 9.268224046286541 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000528145348 0.001249653358 0.000000000000 2 -0.001866605564 0.000032965980 0.000000000000 3 0.001338460216 -0.001282619337 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:12 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 20.67 seconds = 0.34 minutes system time = 0.38 seconds = 0.01 minutes total time = 23 seconds = 0.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 7 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry O line 117 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs atoms 2-3 entry H line 26 file /home/donald/psi4conda/share/psi4/basis/6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.908426773389 0.138321853501 0.000000000000 1.007825032230 H -0.546052775793 0.739065781598 0.000000000000 1.007825032230 Running in cs symmetry. Rotational constants: A = 32.96943 B = 13.50890 C = 9.58254 [cm^-1] Rotational constants: A = 988398.56355 B = 404986.50553 C = 287277.42905 [MHz] Nuclear repulsion = 9.237697147557231 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 = 0.00e+00 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 221 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2-3 entry H line 51 file /home/donald/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 11 11 0 0 0 0 A" 2 2 0 0 0 0 ------------------------------------------------------- Total 13 13 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 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]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.8870635330E-02. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.52599250983747 -7.55260e+01 0.00000e+00 @DF-RHF iter 1: -75.91447739833922 -3.88485e-01 3.60112e-02 DIIS @DF-RHF iter 2: -75.96683376172551 -5.23564e-02 2.05480e-02 DIIS @DF-RHF iter 3: -75.98501433642529 -1.81806e-02 1.70229e-03 DIIS @DF-RHF iter 4: -75.98532660197345 -3.12266e-04 2.98333e-04 DIIS @DF-RHF iter 5: -75.98533779613079 -1.11942e-05 4.77901e-05 DIIS @DF-RHF iter 6: -75.98533820953585 -4.13405e-07 1.00263e-05 DIIS @DF-RHF iter 7: -75.98533822883354 -1.92977e-08 1.79318e-06 DIIS @DF-RHF iter 8: -75.98533822938901 -5.55474e-10 2.75776e-07 DIIS @DF-RHF iter 9: -75.98533822939689 -7.87281e-12 2.76818e-08 DIIS @DF-RHF iter 10: -75.98533822939696 -7.10543e-14 2.85210e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.553709 2Ap -1.351610 3Ap -0.725579 4Ap -0.547848 1App -0.498148 Virtual: 5Ap 0.206614 6Ap 0.302544 7Ap 1.105375 8Ap 1.158669 2App 1.167254 9Ap 1.204870 10Ap 1.388646 11Ap 1.675795 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -75.98533822939696 => Energetics <= Nuclear Repulsion Energy = 9.2376971475572311 One-Electron Energy = -123.0922821522927251 Two-Electron Energy = 37.8692467753385458 Total Energy = -75.9853382293969446 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: 0.3396 Y: 0.8223 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0358 Y: 0.0867 Z: 0.0000 Dipole Moment: [e a0] X: 0.3754 Y: 0.9090 Z: 0.0000 Total: 0.9834 Dipole Moment: [D] X: 0.9542 Y: 2.3104 Z: 0.0000 Total: 2.4997 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:13 2020 Module time: user time = 1.43 seconds = 0.02 minutes system time = 0.00 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 22.11 seconds = 0.37 minutes system time = 0.38 seconds = 0.01 minutes total time = 24 seconds = 0.40 minutes *** tstart() called on donald-HP-Notebook *** at Tue May 26 17:56:13 2020 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.022832856223 -0.055283397421 0.000000000000 15.994914619570 H 0.908426773389 0.138321853501 0.000000000000 1.007825032230 H -0.546052775793 0.739065781598 0.000000000000 1.007825032230 Nuclear repulsion = 9.237697147557231 ==> Basis Set <== Basis Set: 6-31G Blend: 6-31G Number of shells: 9 Number of basis function: 13 Number of Cartesian functions: 13 Spherical Harmonics?: false Max angular momentum: 1 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 429 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 42 Number of basis function: 131 Number of Cartesian functions: 131 Spherical Harmonics?: false Max angular momentum: 3 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000576649853 -0.001424701798 0.000000000000 2 0.001775187722 0.000094233331 0.000000000000 3 -0.001198537869 0.001330468467 0.000000000000 *** tstop() called on donald-HP-Notebook at Tue May 26 17:56:14 2020 Module time: user time = 0.46 seconds = 0.01 minutes system time = 0.00 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 22.57 seconds = 0.38 minutes system time = 0.38 seconds = 0.01 minutes total time = 25 seconds = 0.42 minutes ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates. 7 gradients passed in, including the reference geometry. Generating complete list of displacements from unique ones. ------------------------------------------------------------- ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (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? 6 (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: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj all modes:['0.0001i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '1737.6481' '3988.5360' '4145.1380'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) 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: 0.0000i [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:['0.0000i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '1737.6481' '3988.5360' '4145.1380'] Vibration 7 8 9 Freq [cm^-1] 1737.6481 3988.5360 4145.1380 Irrep Ap Ap Ap Reduced mass [u] 1.0915 1.0371 1.0887 Force const [mDyne/A] 1.9418 9.7204 11.0213 Turning point v=0 [a0] 0.2520 0.1706 0.1633 RMS dev v=0 [a0 u^1/2] 0.1861 0.1229 0.1205 Char temp [K] 2500.0888 5738.6153 5963.9308 ---------------------------------------------------------------------------------- 1 O -0.03 -0.07 -0.00 -0.02 -0.04 -0.00 -0.07 0.03 0.00 2 H -0.13 0.69 0.00 0.70 0.09 -0.00 0.69 0.14 -0.00 3 H 0.58 0.40 -0.00 -0.43 0.56 0.00 0.39 -0.59 0.00 ==> 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 11.704 [cal/(mol K)] 48.969 [J/(mol K)] 0.01865119 [mEh/K] (symmetry no. = 1) Vibrational S 0.004 [cal/(mol K)] 0.018 [J/(mol K)] 0.00000678 [mEh/K] Total S 46.316 [cal/(mol K)] 193.787 [J/(mol K)] 0.07380974 [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 0.032 [cal/(mol K)] 0.133 [J/(mol K)] 0.00005084 [mEh/K] Total Cv 5.994 [cal/(mol K)] 25.077 [J/(mol K)] 0.00955127 [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 0.032 [cal/(mol K)] 0.133 [J/(mol K)] 0.00005084 [mEh/K] Total Cp 7.981 [cal/(mol K)] 33.391 [J/(mol K)] 0.01271808 [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] -75.98534372 [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 14.112 [kcal/mol] 59.044 [kJ/mol] 0.02248853 [Eh] 4935.661 [cm^-1] Correction ZPE 14.112 [kcal/mol] 59.044 [kJ/mol] 0.02248853 [Eh] 4935.661 [cm^-1] Total ZPE, Electronic energy at 0 [K] -75.96285519 [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 14.113 [kcal/mol] 59.048 [kJ/mol] 0.02249033 [Eh] Correction E 15.890 [kcal/mol] 66.485 [kJ/mol] 0.02532289 [Eh] Total E, Electronic energy at 298.15 [K] -75.96002083 [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 14.113 [kcal/mol] 59.048 [kJ/mol] 0.02249033 [Eh] Correction H 16.483 [kcal/mol] 68.964 [kJ/mol] 0.02626707 [Eh] Total H, Enthalpy at 298.15 [K] -75.95907665 [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 -2.601 [kcal/mol] -10.882 [kJ/mol] -0.00414457 [Eh] Vibrational G 14.112 [kcal/mol] 59.043 [kJ/mol] 0.02248831 [Eh] Correction G 2.674 [kcal/mol] 11.186 [kJ/mol] 0.00426070 [Eh] Total G, Free enthalpy at 298.15 [K] -75.98108302 [Eh] Psi4 stopped on: Tuesday, 26 May 2020 05:56PM Psi4 wall time for execution: 0:00:25.28 *** Psi4 exiting successfully. 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