----------------------------------------------------------------------- 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, 23 February 2021 06:53PM Process ID: 27677 Host: euawsvdcpcapp01 PSIDATADIR: /usr/local/miniconda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 15000 mb set_num_threads (4) molecule mol { 0 1 C -1.393852143065 -0.448182806807 0.000000000000 C 0.020706814644 0.080666281277 0.000000000000 O 0.237599947165 1.294682757373 0.000000000000 C 1.142719351301 -0.920517959929 0.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 H 1.071934885514 -1.565049400518 0.878325435704 H 1.071934885514 -1.565049400518 -0.878325435704 H -1.431366613082 -1.534743789971 0.000000000000 H -1.919080888815 -0.070395132935 0.877121496922 H -1.919080888815 -0.070395132935 -0.877121496922 } set scf_type df set basis 6-311G set reference uks mol.update_geometry() mol.symmetrize(1e-3) e, wfn = optimize('wB97M-V', return_wfn=True) oeprop(wfn, "MULLIKEN_CHARGES") mol.print_out() print_variables()-------------------------------------------------------------------------- Memory set to 13.970 GiB by Python driver. Threads set to 4 by Python driver. gradient() will perform gradient computation by finite difference of analytic energies. ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Using finite-differences of energies to determine gradients. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 10. Number of symmetric SALCs is 15. Translations projected? 1. Rotations projected? 1. Number of geometries (including reference) is 31. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.878325435704 1.007825032230 H 1.071934885514 -1.565049400518 -0.878325435704 1.007825032230 H -1.431366613082 -1.534743789971 0.000000000000 1.007825032230 H -1.919080888815 -0.070395132935 0.877121496922 1.007825032230 H -1.919080888815 -0.070395132935 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33941 B = 0.28269 C = 0.16353 [cm^-1] Rotational constants: A = 10175.31446 B = 8474.93414 C = 4902.40621 [MHz] Nuclear repulsion = 119.182693469262276 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3665390216E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35112798344119 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82385370229088 -4.72726e-01 1.28458e-02 DIIS @DF-UKS iter 2: -192.88069553413311 -5.68418e-02 1.24555e-02 DIIS @DF-UKS iter 3: -193.04235457222052 -1.61659e-01 2.78387e-03 DIIS @DF-UKS iter 4: -193.05163449156902 -9.27992e-03 5.12725e-04 DIIS @DF-UKS iter 5: -193.05207615682252 -4.41665e-04 8.76948e-05 DIIS @DF-UKS iter 6: -193.05209495673461 -1.87999e-05 2.84539e-05 DIIS @DF-UKS iter 7: -193.05209728054786 -2.32381e-06 7.43505e-06 DIIS @DF-UKS iter 8: -193.05209745801602 -1.77468e-07 1.20381e-06 DIIS @DF-UKS iter 9: -193.05209746195493 -3.93891e-09 2.47196e-07 DIIS @DF-UKS iter 10: -193.05209746207680 -1.21872e-10 8.69638e-08 DIIS @DF-UKS iter 11: -193.05209746209158 -1.47793e-11 1.31232e-08 DIIS @DF-UKS iter 12: -193.05209746209187 -2.84217e-13 2.36901e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -5.684341886E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -5.684341886E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322502 2Ap -10.448991 3Ap -10.349916 4Ap -10.349732 5Ap -1.182877 6Ap -0.901547 7Ap -0.842233 8Ap -0.650069 9Ap -0.575317 1App -0.574239 10Ap -0.563694 2App -0.513534 11Ap -0.498630 12Ap -0.484656 3App -0.443674 13Ap -0.352095 Alpha Virtual: 4App 0.066923 14Ap 0.101231 15Ap 0.149345 16Ap 0.170318 5App 0.171498 17Ap 0.184833 6App 0.185345 18Ap 0.257612 19Ap 0.322689 20Ap 0.338294 7App 0.396509 21Ap 0.408159 8App 0.415454 22Ap 0.437256 23Ap 0.546717 9App 0.557127 24Ap 0.574653 25Ap 0.624336 26Ap 0.642561 10App 0.657900 11App 0.660682 27Ap 0.664808 28Ap 0.677874 29Ap 0.717635 30Ap 0.730012 31Ap 0.790546 32Ap 0.895483 33Ap 0.938431 12App 1.006033 34Ap 1.021841 35Ap 1.147139 36Ap 1.613367 37Ap 2.260125 13App 2.260836 14App 2.293229 38Ap 2.296370 39Ap 2.309751 40Ap 2.333353 15App 2.670784 41Ap 2.794327 42Ap 2.871922 43Ap 2.964890 44Ap 2.968233 16App 2.971585 45Ap 3.081252 17App 3.088945 46Ap 3.244299 18App 4.996610 47Ap 5.068645 48Ap 5.085221 49Ap 23.614510 50Ap 23.830954 51Ap 23.856045 52Ap 50.421812 Beta Occupied: 1Ap -19.322502 2Ap -10.448991 3Ap -10.349916 4Ap -10.349732 5Ap -1.182877 6Ap -0.901547 7Ap -0.842233 8Ap -0.650069 9Ap -0.575317 1App -0.574239 10Ap -0.563694 2App -0.513534 11Ap -0.498630 12Ap -0.484656 3App -0.443674 13Ap -0.352095 Beta Virtual: 4App 0.066923 14Ap 0.101231 15Ap 0.149345 16Ap 0.170318 5App 0.171498 17Ap 0.184833 6App 0.185345 18Ap 0.257612 19Ap 0.322689 20Ap 0.338294 7App 0.396509 21Ap 0.408159 8App 0.415454 22Ap 0.437256 23Ap 0.546717 9App 0.557127 24Ap 0.574653 25Ap 0.624336 26Ap 0.642561 10App 0.657900 11App 0.660682 27Ap 0.664808 28Ap 0.677874 29Ap 0.717635 30Ap 0.730012 31Ap 0.790546 32Ap 0.895483 33Ap 0.938431 12App 1.006033 34Ap 1.021841 35Ap 1.147139 36Ap 1.613367 37Ap 2.260125 13App 2.260836 14App 2.293229 38Ap 2.296370 39Ap 2.309751 40Ap 2.333353 15App 2.670784 41Ap 2.794327 42Ap 2.871922 43Ap 2.964890 44Ap 2.968233 16App 2.971585 45Ap 3.081252 17App 3.088945 46Ap 3.244299 18App 4.996610 47Ap 5.068645 48Ap 5.085221 49Ap 23.614510 50Ap 23.830954 51Ap 23.856045 52Ap 50.421812 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209746209187 => Energetics <= Nuclear Repulsion Energy = 119.1826934692622757 One-Electron Energy = -496.5418636627969136 Two-Electron Energy = 203.1748206814100968 DFT Exchange-Correlation Energy = -18.9945337055414534 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267857555740923 Total Energy = -193.0520974620918651 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6748 Z: 0.0000 Dipole Moment: [e a0] X: -0.2658 Y: -1.2043 Z: 0.0000 Total: 1.2332 Dipole Moment: [D] X: -0.6755 Y: -3.0609 Z: 0.0000 Total: 3.1346 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 18:54:48 2021 Module time: user time = 327.51 seconds = 5.46 minutes system time = 2.12 seconds = 0.04 minutes total time = 90 seconds = 1.50 minutes Total time: user time = 327.51 seconds = 5.46 minutes system time = 2.12 seconds = 0.04 minutes total time = 90 seconds = 1.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.394522319839 -0.448246108729 0.000000000000 12.000000000000 C 0.020883125913 0.080667221679 0.000000000000 12.000000000000 O 0.237721123765 1.294693547996 0.000000000000 15.994914619570 C 1.142941131443 -0.920466063226 0.000000000000 12.000000000000 H 2.098616061427 -0.405420773054 0.000000000000 1.007825032230 H 1.072185937110 -1.565000718498 0.878325435704 1.007825032230 H 1.072185937110 -1.565000718498 -0.878325435704 1.007825032230 H -1.431116937818 -1.534808795616 0.000000000000 1.007825032230 H -1.918897717078 -0.070482288168 0.877121496922 1.007825032230 H -1.918897717078 -0.070482288168 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33939 B = 0.28257 C = 0.16348 [cm^-1] Rotational constants: A = 10174.70826 B = 8471.21671 C = 4901.02142 [MHz] Nuclear repulsion = 119.172290678148983 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3691498382E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35038086680225 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82385607643539 -4.73475e-01 1.28466e-02 DIIS @DF-UKS iter 2: -192.88062263137647 -5.67666e-02 1.24584e-02 DIIS @DF-UKS iter 3: -193.04234744650444 -1.61725e-01 2.78469e-03 DIIS @DF-UKS iter 4: -193.05163328638560 -9.28584e-03 5.12632e-04 DIIS @DF-UKS iter 5: -193.05207474864062 -4.41462e-04 8.79353e-05 DIIS @DF-UKS iter 6: -193.05209360790406 -1.88593e-05 2.84681e-05 DIIS @DF-UKS iter 7: -193.05209593744246 -2.32954e-06 7.42984e-06 DIIS @DF-UKS iter 8: -193.05209611479000 -1.77348e-07 1.20545e-06 DIIS @DF-UKS iter 9: -193.05209611872783 -3.93783e-09 2.54715e-07 DIIS @DF-UKS iter 10: -193.05209611885505 -1.27216e-10 8.89162e-08 DIIS @DF-UKS iter 11: -193.05209611887045 -1.54046e-11 1.29600e-08 DIIS @DF-UKS iter 12: -193.05209611887119 -7.38964e-13 2.36912e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 7.815970093E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 7.815970093E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322532 2Ap -10.449031 3Ap -10.349868 4Ap -10.349758 5Ap -1.182886 6Ap -0.901469 7Ap -0.842234 8Ap -0.650013 9Ap -0.575246 1App -0.574247 10Ap -0.563687 2App -0.513633 11Ap -0.498635 12Ap -0.484692 3App -0.443739 13Ap -0.352069 Alpha Virtual: 4App 0.066955 14Ap 0.101238 15Ap 0.149377 16Ap 0.170344 5App 0.171496 17Ap 0.184822 6App 0.185346 18Ap 0.257478 19Ap 0.322686 20Ap 0.338246 7App 0.396512 21Ap 0.408080 8App 0.415495 22Ap 0.437118 23Ap 0.546676 9App 0.557104 24Ap 0.574562 25Ap 0.624415 26Ap 0.642626 10App 0.658068 11App 0.660686 27Ap 0.664796 28Ap 0.677824 29Ap 0.717553 30Ap 0.729992 31Ap 0.790541 32Ap 0.895441 33Ap 0.938386 12App 1.005983 34Ap 1.021814 35Ap 1.147084 36Ap 1.613250 37Ap 2.260115 13App 2.260818 14App 2.293223 38Ap 2.296499 39Ap 2.309731 40Ap 2.333358 15App 2.670779 41Ap 2.794402 42Ap 2.872255 43Ap 2.964741 44Ap 2.967392 16App 2.971741 45Ap 3.081232 17App 3.088978 46Ap 3.244158 18App 4.996562 47Ap 5.068594 48Ap 5.085156 49Ap 23.614628 50Ap 23.830902 51Ap 23.855786 52Ap 50.421744 Beta Occupied: 1Ap -19.322532 2Ap -10.449031 3Ap -10.349868 4Ap -10.349758 5Ap -1.182886 6Ap -0.901469 7Ap -0.842234 8Ap -0.650013 9Ap -0.575246 1App -0.574247 10Ap -0.563687 2App -0.513633 11Ap -0.498635 12Ap -0.484692 3App -0.443739 13Ap -0.352069 Beta Virtual: 4App 0.066955 14Ap 0.101238 15Ap 0.149377 16Ap 0.170344 5App 0.171496 17Ap 0.184822 6App 0.185346 18Ap 0.257478 19Ap 0.322686 20Ap 0.338246 7App 0.396512 21Ap 0.408080 8App 0.415495 22Ap 0.437118 23Ap 0.546676 9App 0.557104 24Ap 0.574562 25Ap 0.624415 26Ap 0.642626 10App 0.658068 11App 0.660686 27Ap 0.664796 28Ap 0.677824 29Ap 0.717553 30Ap 0.729992 31Ap 0.790541 32Ap 0.895441 33Ap 0.938386 12App 1.005983 34Ap 1.021814 35Ap 1.147084 36Ap 1.613250 37Ap 2.260115 13App 2.260818 14App 2.293223 38Ap 2.296499 39Ap 2.309731 40Ap 2.333358 15App 2.670779 41Ap 2.794402 42Ap 2.872255 43Ap 2.964741 44Ap 2.967392 16App 2.971741 45Ap 3.081232 17App 3.088978 46Ap 3.244158 18App 4.996562 47Ap 5.068594 48Ap 5.085156 49Ap 23.614628 50Ap 23.830902 51Ap 23.855786 52Ap 50.421744 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209611887119 => Energetics <= Nuclear Repulsion Energy = 119.1722906781489826 One-Electron Energy = -496.5209988880801575 Two-Electron Energy = 203.1643389191240487 DFT Exchange-Correlation Energy = -18.9945144420273557 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267876139632556 Total Energy = -193.0520961188712192 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9606 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6957 Y: 3.6750 Z: 0.0000 Dipole Moment: [e a0] X: -0.2649 Y: -1.2041 Z: 0.0000 Total: 1.2329 Dipole Moment: [D] X: -0.6734 Y: -3.0605 Z: 0.0000 Total: 3.1337 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 18:56:20 2021 Module time: user time = 332.26 seconds = 5.54 minutes system time = 1.76 seconds = 0.03 minutes total time = 92 seconds = 1.53 minutes Total time: user time = 659.81 seconds = 11.00 minutes system time = 3.88 seconds = 0.06 minutes total time = 182 seconds = 3.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393181966291 -0.448119504885 0.000000000000 12.000000000000 C 0.020530503375 0.080665340875 0.000000000000 12.000000000000 O 0.237478770565 1.294671966750 0.000000000000 15.994914619570 C 1.142497571159 -0.920569856632 0.000000000000 12.000000000000 H 2.098219278857 -0.405611372712 0.000000000000 1.007825032230 H 1.071683833918 -1.565098082538 0.878325435704 1.007825032230 H 1.071683833918 -1.565098082538 -0.878325435704 1.007825032230 H -1.431616288346 -1.534678784326 0.000000000000 1.007825032230 H -1.919264060552 -0.070307977702 0.877121496922 1.007825032230 H -1.919264060552 -0.070307977702 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33943 B = 0.28282 C = 0.16357 [cm^-1] Rotational constants: A = 10175.92493 B = 8478.64993 C = 4903.79111 [MHz] Nuclear repulsion = 119.193102779377838 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223356 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3639201400E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35187534356510 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82384949786808 -4.71974e-01 1.28450e-02 DIIS @DF-UKS iter 2: -192.88076657179198 -5.69171e-02 1.24526e-02 DIIS @DF-UKS iter 3: -193.04236037859471 -1.61594e-01 2.78304e-03 DIIS @DF-UKS iter 4: -193.05163437735871 -9.27400e-03 5.12820e-04 DIIS @DF-UKS iter 5: -193.05207624863237 -4.41871e-04 8.74548e-05 DIIS @DF-UKS iter 6: -193.05209498966417 -1.87410e-05 2.84393e-05 DIIS @DF-UKS iter 7: -193.05209730770343 -2.31804e-06 7.44031e-06 DIIS @DF-UKS iter 8: -193.05209748529290 -1.77589e-07 1.20230e-06 DIIS @DF-UKS iter 9: -193.05209748923295 -3.94004e-09 2.40142e-07 DIIS @DF-UKS iter 10: -193.05209748935056 -1.17609e-10 8.45945e-08 DIIS @DF-UKS iter 11: -193.05209748936414 -1.35856e-11 1.33133e-08 DIIS @DF-UKS iter 12: -193.05209748936494 -7.95808e-13 2.36924e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322472 2Ap -10.448951 3Ap -10.349964 4Ap -10.349707 5Ap -1.182868 6Ap -0.901625 7Ap -0.842231 8Ap -0.650124 9Ap -0.575387 1App -0.574231 10Ap -0.563701 2App -0.513436 11Ap -0.498625 12Ap -0.484618 3App -0.443609 13Ap -0.352120 Alpha Virtual: 4App 0.066891 14Ap 0.101225 15Ap 0.149313 16Ap 0.170292 5App 0.171500 17Ap 0.184844 6App 0.185345 18Ap 0.257745 19Ap 0.322691 20Ap 0.338343 7App 0.396506 21Ap 0.408239 8App 0.415414 22Ap 0.437395 23Ap 0.546758 9App 0.557150 24Ap 0.574744 25Ap 0.624255 26Ap 0.642495 10App 0.657729 11App 0.660680 27Ap 0.664821 28Ap 0.677925 29Ap 0.717718 30Ap 0.730032 31Ap 0.790552 32Ap 0.895526 33Ap 0.938476 12App 1.006083 34Ap 1.021868 35Ap 1.147195 36Ap 1.613484 37Ap 2.260135 13App 2.260854 14App 2.293235 38Ap 2.296240 39Ap 2.309770 40Ap 2.333348 15App 2.670790 41Ap 2.794252 42Ap 2.871590 43Ap 2.964986 44Ap 2.969126 16App 2.971428 45Ap 3.081273 17App 3.088911 46Ap 3.244441 18App 4.996658 47Ap 5.068695 48Ap 5.085286 49Ap 23.614391 50Ap 23.831003 51Ap 23.856308 52Ap 50.421879 Beta Occupied: 1Ap -19.322472 2Ap -10.448951 3Ap -10.349964 4Ap -10.349707 5Ap -1.182868 6Ap -0.901625 7Ap -0.842231 8Ap -0.650124 9Ap -0.575387 1App -0.574231 10Ap -0.563701 2App -0.513436 11Ap -0.498625 12Ap -0.484618 3App -0.443609 13Ap -0.352120 Beta Virtual: 4App 0.066891 14Ap 0.101225 15Ap 0.149313 16Ap 0.170292 5App 0.171500 17Ap 0.184844 6App 0.185345 18Ap 0.257745 19Ap 0.322691 20Ap 0.338343 7App 0.396506 21Ap 0.408239 8App 0.415414 22Ap 0.437395 23Ap 0.546758 9App 0.557150 24Ap 0.574744 25Ap 0.624255 26Ap 0.642495 10App 0.657729 11App 0.660680 27Ap 0.664821 28Ap 0.677925 29Ap 0.717718 30Ap 0.730032 31Ap 0.790552 32Ap 0.895526 33Ap 0.938476 12App 1.006083 34Ap 1.021868 35Ap 1.147195 36Ap 1.613484 37Ap 2.260135 13App 2.260854 14App 2.293235 38Ap 2.296240 39Ap 2.309770 40Ap 2.333348 15App 2.670790 41Ap 2.794252 42Ap 2.871590 43Ap 2.964986 44Ap 2.969126 16App 2.971428 45Ap 3.081273 17App 3.088911 46Ap 3.244441 18App 4.996658 47Ap 5.068695 48Ap 5.085286 49Ap 23.614391 50Ap 23.831003 51Ap 23.856308 52Ap 50.421879 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209748936494 => Energetics <= Nuclear Repulsion Energy = 119.1931027793778384 One-Electron Energy = -496.5627386629645343 Two-Electron Energy = 203.1853075354053146 DFT Exchange-Correlation Energy = -18.9945530363806405 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267838951971287 Total Energy = -193.0520974893648827 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9631 Y: -4.8790 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6965 Y: 3.6746 Z: 0.0000 Dipole Moment: [e a0] X: -0.2666 Y: -1.2044 Z: 0.0000 Total: 1.2336 Dipole Moment: [D] X: -0.6777 Y: -3.0614 Z: 0.0000 Total: 3.1355 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 18:57:49 2021 Module time: user time = 326.02 seconds = 5.43 minutes system time = 1.70 seconds = 0.03 minutes total time = 89 seconds = 1.48 minutes Total time: user time = 985.88 seconds = 16.43 minutes system time = 5.58 seconds = 0.09 minutes total time = 271 seconds = 4.52 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448754500232 0.000000000000 12.000000000000 C 0.020700648327 0.080873726939 0.000000000000 12.000000000000 O 0.237800893337 1.294853200838 0.000000000000 15.994914619570 C 1.142542381897 -0.920501930788 0.000000000000 12.000000000000 H 2.098328560603 -0.405663086882 0.000000000000 1.007825032230 H 1.071647958367 -1.565021295473 0.878325435704 1.007825032230 H 1.071647958367 -1.565021295473 -0.878325435704 1.007825032230 H -1.431648370060 -1.534288619052 0.000000000000 1.007825032230 H -1.919112826369 -0.069856757447 0.877121496922 1.007825032230 H -1.919112826369 -0.069856757447 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33930 B = 0.28274 C = 0.16351 [cm^-1] Rotational constants: A = 10171.86338 B = 8476.22647 C = 4902.03725 [MHz] Nuclear repulsion = 119.179233567406143 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3686846211E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35090614599204 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82387001032305 -4.72964e-01 1.28456e-02 DIIS @DF-UKS iter 2: -192.88074261084830 -5.68726e-02 1.24540e-02 DIIS @DF-UKS iter 3: -193.04235475581265 -1.61612e-01 2.78364e-03 DIIS @DF-UKS iter 4: -193.05163311562455 -9.27836e-03 5.12836e-04 DIIS @DF-UKS iter 5: -193.05207487556731 -4.41760e-04 8.77772e-05 DIIS @DF-UKS iter 6: -193.05209370094218 -1.88254e-05 2.84641e-05 DIIS @DF-UKS iter 7: -193.05209602847600 -2.32753e-06 7.43775e-06 DIIS @DF-UKS iter 8: -193.05209620612663 -1.77651e-07 1.20364e-06 DIIS @DF-UKS iter 9: -193.05209621006725 -3.94061e-09 2.46858e-07 DIIS @DF-UKS iter 10: -193.05209621018912 -1.21872e-10 8.68032e-08 DIIS @DF-UKS iter 11: -193.05209621020379 -1.46656e-11 1.31609e-08 DIIS @DF-UKS iter 12: -193.05209621020407 -2.84217e-13 2.37035e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.105427358E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.105427358E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322531 2Ap -10.449017 3Ap -10.349916 4Ap -10.349716 5Ap -1.182881 6Ap -0.901560 7Ap -0.842205 8Ap -0.650053 9Ap -0.575348 1App -0.574173 10Ap -0.563753 2App -0.513427 11Ap -0.498759 12Ap -0.484665 3App -0.443661 13Ap -0.352101 Alpha Virtual: 4App 0.066924 14Ap 0.101237 15Ap 0.149341 16Ap 0.170364 5App 0.171493 17Ap 0.184860 6App 0.185328 18Ap 0.257535 19Ap 0.322621 20Ap 0.338342 7App 0.396504 21Ap 0.408356 8App 0.415166 22Ap 0.437207 23Ap 0.546685 9App 0.557101 24Ap 0.574750 25Ap 0.624364 26Ap 0.642509 10App 0.657762 11App 0.660677 27Ap 0.664979 28Ap 0.677928 29Ap 0.717623 30Ap 0.729950 31Ap 0.790601 32Ap 0.895367 33Ap 0.938464 12App 1.006021 34Ap 1.021928 35Ap 1.147132 36Ap 1.613436 37Ap 2.260149 13App 2.260819 14App 2.293230 38Ap 2.296301 39Ap 2.309777 40Ap 2.333393 15App 2.670783 41Ap 2.794477 42Ap 2.871993 43Ap 2.964832 44Ap 2.967959 16App 2.971415 45Ap 3.081477 17App 3.088757 46Ap 3.244487 18App 4.996590 47Ap 5.068623 48Ap 5.085191 49Ap 23.614621 50Ap 23.830914 51Ap 23.855932 52Ap 50.421813 Beta Occupied: 1Ap -19.322531 2Ap -10.449017 3Ap -10.349916 4Ap -10.349716 5Ap -1.182881 6Ap -0.901560 7Ap -0.842205 8Ap -0.650053 9Ap -0.575348 1App -0.574173 10Ap -0.563753 2App -0.513427 11Ap -0.498759 12Ap -0.484665 3App -0.443661 13Ap -0.352101 Beta Virtual: 4App 0.066924 14Ap 0.101237 15Ap 0.149341 16Ap 0.170364 5App 0.171493 17Ap 0.184860 6App 0.185328 18Ap 0.257535 19Ap 0.322621 20Ap 0.338342 7App 0.396504 21Ap 0.408356 8App 0.415166 22Ap 0.437207 23Ap 0.546685 9App 0.557101 24Ap 0.574750 25Ap 0.624364 26Ap 0.642509 10App 0.657762 11App 0.660677 27Ap 0.664979 28Ap 0.677928 29Ap 0.717623 30Ap 0.729950 31Ap 0.790601 32Ap 0.895367 33Ap 0.938464 12App 1.006021 34Ap 1.021928 35Ap 1.147132 36Ap 1.613436 37Ap 2.260149 13App 2.260819 14App 2.293230 38Ap 2.296301 39Ap 2.309777 40Ap 2.333393 15App 2.670783 41Ap 2.794477 42Ap 2.871993 43Ap 2.964832 44Ap 2.967959 16App 2.971415 45Ap 3.081477 17App 3.088757 46Ap 3.244487 18App 4.996590 47Ap 5.068623 48Ap 5.085191 49Ap 23.614621 50Ap 23.830914 51Ap 23.855932 52Ap 50.421813 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209621020407 => Energetics <= Nuclear Repulsion Energy = 119.1792335674061434 One-Electron Energy = -496.5348356749161667 Two-Electron Energy = 203.1712191771946152 DFT Exchange-Correlation Energy = -18.9944993905186763 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267861106299766 Total Energy = -193.0520962102041267 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9628 Y: -4.8777 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6968 Y: 3.6734 Z: 0.0000 Dipole Moment: [e a0] X: -0.2660 Y: -1.2043 Z: 0.0000 Total: 1.2334 Dipole Moment: [D] X: -0.6761 Y: -3.0611 Z: 0.0000 Total: 3.1349 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 18:59:17 2021 Module time: user time = 324.70 seconds = 5.41 minutes system time = 1.58 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 1310.62 seconds = 21.84 minutes system time = 7.16 seconds = 0.12 minutes total time = 359 seconds = 5.98 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.447611113383 0.000000000000 12.000000000000 C 0.020712980962 0.080458835615 0.000000000000 12.000000000000 O 0.237399000993 1.294512313908 0.000000000000 15.994914619570 C 1.142896320705 -0.920533989070 0.000000000000 12.000000000000 H 2.098506779681 -0.405369058884 0.000000000000 1.007825032230 H 1.072221812661 -1.565077505564 0.878325435704 1.007825032230 H 1.072221812661 -1.565077505564 -0.878325435704 1.007825032230 H -1.431084856104 -1.535198960890 0.000000000000 1.007825032230 H -1.919048951261 -0.070933508423 0.877121496922 1.007825032230 H -1.919048951261 -0.070933508423 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33953 B = 0.28265 C = 0.16354 [cm^-1] Rotational constants: A = 10178.77033 B = 8473.63852 C = 4902.77456 [MHz] Nuclear repulsion = 119.186151703703530 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223356 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3643958787E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35134785620562 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82383447146867 -4.72487e-01 1.28460e-02 DIIS @DF-UKS iter 2: -192.88064553875978 -5.68111e-02 1.24570e-02 DIIS @DF-UKS iter 3: -193.04235212125502 -1.61707e-01 2.78409e-03 DIIS @DF-UKS iter 4: -193.05163361256564 -9.28149e-03 5.12615e-04 DIIS @DF-UKS iter 5: -193.05207518528607 -4.41573e-04 8.76129e-05 DIIS @DF-UKS iter 6: -193.05209395993916 -1.87747e-05 2.84437e-05 DIIS @DF-UKS iter 7: -193.05209628004366 -2.32010e-06 7.43236e-06 DIIS @DF-UKS iter 8: -193.05209645733089 -1.77287e-07 1.20401e-06 DIIS @DF-UKS iter 9: -193.05209646126787 -3.93698e-09 2.47695e-07 DIIS @DF-UKS iter 10: -193.05209646139019 -1.22327e-10 8.71663e-08 DIIS @DF-UKS iter 11: -193.05209646140486 -1.46656e-11 1.30821e-08 DIIS @DF-UKS iter 12: -193.05209646140537 -5.11591e-13 2.36763e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.953992523E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.953992523E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322473 2Ap -10.448965 3Ap -10.349916 4Ap -10.349749 5Ap -1.182874 6Ap -0.901534 7Ap -0.842260 8Ap -0.650085 9Ap -0.575287 1App -0.574304 10Ap -0.563634 2App -0.513642 11Ap -0.498502 12Ap -0.484645 3App -0.443687 13Ap -0.352088 Alpha Virtual: 4App 0.066922 14Ap 0.101226 15Ap 0.149349 16Ap 0.170271 5App 0.171504 17Ap 0.184806 6App 0.185363 18Ap 0.257688 19Ap 0.322756 20Ap 0.338247 7App 0.396514 21Ap 0.407963 8App 0.415744 22Ap 0.437305 23Ap 0.546748 9App 0.557153 24Ap 0.574556 25Ap 0.624306 26Ap 0.642613 10App 0.658036 11App 0.660688 27Ap 0.664638 28Ap 0.677822 29Ap 0.717646 30Ap 0.730073 31Ap 0.790492 32Ap 0.895599 33Ap 0.938399 12App 1.006045 34Ap 1.021754 35Ap 1.147147 36Ap 1.613298 37Ap 2.260103 13App 2.260853 14App 2.293228 38Ap 2.296438 39Ap 2.309724 40Ap 2.333316 15App 2.670786 41Ap 2.794176 42Ap 2.871852 43Ap 2.964941 44Ap 2.968513 16App 2.971753 45Ap 3.081027 17App 3.089133 46Ap 3.244109 18App 4.996629 47Ap 5.068666 48Ap 5.085250 49Ap 23.614399 50Ap 23.830994 51Ap 23.856158 52Ap 50.421811 Beta Occupied: 1Ap -19.322473 2Ap -10.448965 3Ap -10.349916 4Ap -10.349749 5Ap -1.182874 6Ap -0.901534 7Ap -0.842260 8Ap -0.650085 9Ap -0.575287 1App -0.574304 10Ap -0.563634 2App -0.513642 11Ap -0.498502 12Ap -0.484645 3App -0.443687 13Ap -0.352088 Beta Virtual: 4App 0.066922 14Ap 0.101226 15Ap 0.149349 16Ap 0.170271 5App 0.171504 17Ap 0.184806 6App 0.185363 18Ap 0.257688 19Ap 0.322756 20Ap 0.338247 7App 0.396514 21Ap 0.407963 8App 0.415744 22Ap 0.437305 23Ap 0.546748 9App 0.557153 24Ap 0.574556 25Ap 0.624306 26Ap 0.642613 10App 0.658036 11App 0.660688 27Ap 0.664638 28Ap 0.677822 29Ap 0.717646 30Ap 0.730073 31Ap 0.790492 32Ap 0.895599 33Ap 0.938399 12App 1.006045 34Ap 1.021754 35Ap 1.147147 36Ap 1.613298 37Ap 2.260103 13App 2.260853 14App 2.293228 38Ap 2.296438 39Ap 2.309724 40Ap 2.333316 15App 2.670786 41Ap 2.794176 42Ap 2.871852 43Ap 2.964941 44Ap 2.968513 16App 2.971753 45Ap 3.081027 17App 3.089133 46Ap 3.244109 18App 4.996629 47Ap 5.068666 48Ap 5.085250 49Ap 23.614399 50Ap 23.830994 51Ap 23.856158 52Ap 50.421811 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209646140537 => Energetics <= Nuclear Repulsion Energy = 119.1861517037035298 One-Electron Energy = -496.5488816236166940 Two-Electron Energy = 203.1784159909932157 DFT Exchange-Correlation Energy = -18.9945679313005833 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267853988151365 Total Energy = -193.0520964614053696 UHF NO Occupations: HONO-2 : 10 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9609 Y: -4.8804 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6954 Y: 3.6763 Z: 0.0000 Dipole Moment: [e a0] X: -0.2656 Y: -1.2042 Z: 0.0000 Total: 1.2331 Dipole Moment: [D] X: -0.6750 Y: -3.0607 Z: 0.0000 Total: 3.1342 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:00:45 2021 Module time: user time = 324.11 seconds = 5.40 minutes system time = 1.56 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 1634.77 seconds = 27.25 minutes system time = 8.72 seconds = 0.15 minutes total time = 447 seconds = 7.45 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020050147086 0.080664413048 0.000000000000 12.000000000000 O 0.237825073154 1.294682071964 0.000000000000 15.994914619570 C 1.142956557823 -0.920513709296 0.000000000000 12.000000000000 H 2.098652068116 -0.405506610377 0.000000000000 1.007825032230 H 1.072175606969 -1.565045535906 0.878325435704 1.007825032230 H 1.072175606969 -1.565045535906 -0.878325435704 1.007825032230 H -1.431126056897 -1.534753577040 0.000000000000 1.007825032230 H -1.918848318413 -0.070407579740 0.877121496922 1.007825032230 H -1.918848318413 -0.070407579740 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33941 B = 0.28266 C = 0.16352 [cm^-1] Rotational constants: A = 10175.25568 B = 8473.93594 C = 4902.05853 [MHz] Nuclear repulsion = 119.179006301888833 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3697837044E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35085896975357 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82383708826711 -4.72978e-01 1.28464e-02 DIIS @DF-UKS iter 2: -192.88060247302388 -5.67654e-02 1.24590e-02 DIIS @DF-UKS iter 3: -193.04234596111155 -1.61743e-01 2.78514e-03 DIIS @DF-UKS iter 4: -193.05163511814004 -9.28916e-03 5.12705e-04 DIIS @DF-UKS iter 5: -193.05207677456514 -4.41656e-04 8.77654e-05 DIIS @DF-UKS iter 6: -193.05209559504362 -1.88205e-05 2.84607e-05 DIIS @DF-UKS iter 7: -193.05209792112936 -2.32609e-06 7.43571e-06 DIIS @DF-UKS iter 8: -193.05209809870615 -1.77577e-07 1.19974e-06 DIIS @DF-UKS iter 9: -193.05209810265239 -3.94624e-09 2.17351e-07 DIIS @DF-UKS iter 10: -193.05209810275721 -1.04819e-10 7.15778e-08 DIIS @DF-UKS iter 11: -193.05209810276676 -9.54969e-12 1.43222e-08 DIIS @DF-UKS iter 12: -193.05209810276750 -7.38964e-13 2.38540e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.460698725E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.460698725E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322481 2Ap -10.448998 3Ap -10.349950 4Ap -10.349708 5Ap -1.182771 6Ap -0.901544 7Ap -0.842256 8Ap -0.650067 9Ap -0.575267 1App -0.574244 10Ap -0.563704 2App -0.513575 11Ap -0.498586 12Ap -0.484691 3App -0.443634 13Ap -0.352081 Alpha Virtual: 4App 0.066906 14Ap 0.101229 15Ap 0.149348 16Ap 0.170290 5App 0.171519 17Ap 0.184857 6App 0.185314 18Ap 0.257610 19Ap 0.322618 20Ap 0.338316 7App 0.396510 21Ap 0.408079 8App 0.415409 22Ap 0.437339 23Ap 0.546860 9App 0.557154 24Ap 0.574430 25Ap 0.624355 26Ap 0.642652 10App 0.657877 11App 0.660714 27Ap 0.664742 28Ap 0.677898 29Ap 0.717636 30Ap 0.729930 31Ap 0.790529 32Ap 0.895437 33Ap 0.938452 12App 1.006014 34Ap 1.021858 35Ap 1.147069 36Ap 1.613353 37Ap 2.260140 13App 2.260818 14App 2.293198 38Ap 2.296324 39Ap 2.309805 40Ap 2.333348 15App 2.670800 41Ap 2.794386 42Ap 2.871851 43Ap 2.964389 44Ap 2.968857 16App 2.971600 45Ap 3.081085 17App 3.088944 46Ap 3.244291 18App 4.996612 47Ap 5.068564 48Ap 5.085190 49Ap 23.614480 50Ap 23.831055 51Ap 23.855909 52Ap 50.421808 Beta Occupied: 1Ap -19.322481 2Ap -10.448998 3Ap -10.349950 4Ap -10.349708 5Ap -1.182771 6Ap -0.901544 7Ap -0.842256 8Ap -0.650067 9Ap -0.575267 1App -0.574244 10Ap -0.563704 2App -0.513575 11Ap -0.498586 12Ap -0.484691 3App -0.443634 13Ap -0.352081 Beta Virtual: 4App 0.066906 14Ap 0.101229 15Ap 0.149348 16Ap 0.170290 5App 0.171519 17Ap 0.184857 6App 0.185314 18Ap 0.257610 19Ap 0.322618 20Ap 0.338316 7App 0.396510 21Ap 0.408079 8App 0.415409 22Ap 0.437339 23Ap 0.546860 9App 0.557154 24Ap 0.574430 25Ap 0.624355 26Ap 0.642652 10App 0.657877 11App 0.660714 27Ap 0.664742 28Ap 0.677898 29Ap 0.717636 30Ap 0.729930 31Ap 0.790529 32Ap 0.895437 33Ap 0.938452 12App 1.006014 34Ap 1.021858 35Ap 1.147069 36Ap 1.613353 37Ap 2.260140 13App 2.260818 14App 2.293198 38Ap 2.296324 39Ap 2.309805 40Ap 2.333348 15App 2.670800 41Ap 2.794386 42Ap 2.871851 43Ap 2.964389 44Ap 2.968857 16App 2.971600 45Ap 3.081085 17App 3.088944 46Ap 3.244291 18App 4.996612 47Ap 5.068564 48Ap 5.085190 49Ap 23.614480 50Ap 23.831055 51Ap 23.855909 52Ap 50.421808 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209810276750 => Energetics <= Nuclear Repulsion Energy = 119.1790063018888333 One-Electron Energy = -496.5348139205929101 Two-Electron Energy = 203.1714141243895710 DFT Exchange-Correlation Energy = -18.9944906999140670 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267860914610956 Total Energy = -193.0520981027675020 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9605 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6931 Y: 3.6749 Z: 0.0000 Dipole Moment: [e a0] X: -0.2674 Y: -1.2041 Z: 0.0000 Total: 1.2335 Dipole Moment: [D] X: -0.6797 Y: -3.0606 Z: 0.0000 Total: 3.1352 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:02:13 2021 Module time: user time = 324.43 seconds = 5.41 minutes system time = 1.54 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 1959.24 seconds = 32.65 minutes system time = 10.26 seconds = 0.17 minutes total time = 535 seconds = 8.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.021363482202 0.080668149506 0.000000000000 12.000000000000 O 0.237374821176 1.294683442782 0.000000000000 15.994914619570 C 1.142482144779 -0.920522210563 0.000000000000 12.000000000000 H 2.098183272168 -0.405525535390 0.000000000000 1.007825032230 H 1.071694164059 -1.565053265131 0.878325435704 1.007825032230 H 1.071694164059 -1.565053265131 -0.878325435704 1.007825032230 H -1.431607169266 -1.534734002902 0.000000000000 1.007825032230 H -1.919313459217 -0.070382686130 0.877121496922 1.007825032230 H -1.919313459217 -0.070382686130 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33941 B = 0.28273 C = 0.16354 [cm^-1] Rotational constants: A = 10175.37324 B = 8475.93059 C = 4902.75326 [MHz] Nuclear repulsion = 119.186379046217411 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3632166939E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35139691331091 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82386871994635 -4.72472e-01 1.28452e-02 DIIS @DF-UKS iter 2: -192.88078670873426 -5.69180e-02 1.24521e-02 DIIS @DF-UKS iter 3: -193.04236179781981 -1.61575e-01 2.78259e-03 DIIS @DF-UKS iter 4: -193.05163252705097 -9.27073e-03 5.12745e-04 DIIS @DF-UKS iter 5: -193.05207420170814 -4.41675e-04 8.76257e-05 DIIS @DF-UKS iter 6: -193.05209298141011 -1.87797e-05 2.84479e-05 DIIS @DF-UKS iter 7: -193.05209530305228 -2.32164e-06 7.43475e-06 DIIS @DF-UKS iter 8: -193.05209548041807 -1.77366e-07 1.21003e-06 DIIS @DF-UKS iter 9: -193.05209548435050 -3.93243e-09 2.82614e-07 DIIS @DF-UKS iter 10: -193.05209548449932 -1.48816e-10 9.28760e-08 DIIS @DF-UKS iter 11: -193.05209548451705 -1.77351e-11 1.25925e-08 DIIS @DF-UKS iter 12: -193.05209548451774 -6.82121e-13 2.36220e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.552713679E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.552713679E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322523 2Ap -10.448985 3Ap -10.349882 4Ap -10.349757 5Ap -1.182983 6Ap -0.901552 7Ap -0.842208 8Ap -0.650070 9Ap -0.575368 1App -0.574234 10Ap -0.563683 2App -0.513494 11Ap -0.498674 12Ap -0.484620 3App -0.443715 13Ap -0.352108 Alpha Virtual: 4App 0.066940 14Ap 0.101234 15Ap 0.149342 16Ap 0.170345 5App 0.171477 17Ap 0.184810 6App 0.185377 18Ap 0.257614 19Ap 0.322760 20Ap 0.338272 7App 0.396508 21Ap 0.408240 8App 0.415500 22Ap 0.437174 23Ap 0.546575 9App 0.557100 24Ap 0.574876 25Ap 0.624318 26Ap 0.642470 10App 0.657922 11App 0.660651 27Ap 0.664875 28Ap 0.677849 29Ap 0.717630 30Ap 0.730098 31Ap 0.790564 32Ap 0.895530 33Ap 0.938411 12App 1.006052 34Ap 1.021823 35Ap 1.147209 36Ap 1.613381 37Ap 2.260110 13App 2.260853 14App 2.293259 38Ap 2.296416 39Ap 2.309696 40Ap 2.333358 15App 2.670768 41Ap 2.794267 42Ap 2.871990 43Ap 2.965347 44Ap 2.967654 16App 2.971569 45Ap 3.081422 17App 3.088945 46Ap 3.244308 18App 4.996607 47Ap 5.068725 48Ap 5.085251 49Ap 23.614539 50Ap 23.830845 51Ap 23.856189 52Ap 50.421816 Beta Occupied: 1Ap -19.322523 2Ap -10.448985 3Ap -10.349882 4Ap -10.349757 5Ap -1.182983 6Ap -0.901552 7Ap -0.842208 8Ap -0.650070 9Ap -0.575368 1App -0.574234 10Ap -0.563683 2App -0.513494 11Ap -0.498674 12Ap -0.484620 3App -0.443715 13Ap -0.352108 Beta Virtual: 4App 0.066940 14Ap 0.101234 15Ap 0.149342 16Ap 0.170345 5App 0.171477 17Ap 0.184810 6App 0.185377 18Ap 0.257614 19Ap 0.322760 20Ap 0.338272 7App 0.396508 21Ap 0.408240 8App 0.415500 22Ap 0.437174 23Ap 0.546575 9App 0.557100 24Ap 0.574876 25Ap 0.624318 26Ap 0.642470 10App 0.657922 11App 0.660651 27Ap 0.664875 28Ap 0.677849 29Ap 0.717630 30Ap 0.730098 31Ap 0.790564 32Ap 0.895530 33Ap 0.938411 12App 1.006052 34Ap 1.021823 35Ap 1.147209 36Ap 1.613381 37Ap 2.260110 13App 2.260853 14App 2.293259 38Ap 2.296416 39Ap 2.309696 40Ap 2.333358 15App 2.670768 41Ap 2.794267 42Ap 2.871990 43Ap 2.965347 44Ap 2.967654 16App 2.971569 45Ap 3.081422 17App 3.088945 46Ap 3.244308 18App 4.996607 47Ap 5.068725 48Ap 5.085251 49Ap 23.614539 50Ap 23.830845 51Ap 23.856189 52Ap 50.421816 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209548451774 => Energetics <= Nuclear Repulsion Energy = 119.1863790462174109 One-Electron Energy = -496.5489075427821035 Two-Electron Energy = 203.1782243401502512 DFT Exchange-Correlation Energy = -18.9945767473880167 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267854192846784 Total Energy = -193.0520954845177357 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9632 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6991 Y: 3.6747 Z: 0.0000 Dipole Moment: [e a0] X: -0.2641 Y: -1.2044 Z: 0.0000 Total: 1.2330 Dipole Moment: [D] X: -0.6714 Y: -3.0612 Z: 0.0000 Total: 3.1339 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:03:41 2021 Module time: user time = 325.24 seconds = 5.42 minutes system time = 1.62 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 2284.52 seconds = 38.08 minutes system time = 11.89 seconds = 0.20 minutes total time = 623 seconds = 10.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080018430470 0.000000000000 12.000000000000 O 0.237661007820 1.294924044696 0.000000000000 15.994914619570 C 1.142664320583 -0.920324106933 0.000000000000 12.000000000000 H 2.098389628977 -0.405372304887 0.000000000000 1.007825032230 H 1.071846077027 -1.564851837941 0.878325435704 1.007825032230 H 1.071846077027 -1.564851837941 -0.878325435704 1.007825032230 H -1.431453833352 -1.534415037609 0.000000000000 1.007825032230 H -1.919091367396 -0.070040821074 0.877121496922 1.007825032230 H -1.919091367396 -0.070040821074 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33939 B = 0.28271 C = 0.16353 [cm^-1] Rotational constants: A = 10174.56781 B = 8475.34314 C = 4902.36973 [MHz] Nuclear repulsion = 119.176113353453559 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1735 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3600074650E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35062716152731 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82377703011707 -4.73150e-01 1.28473e-02 DIIS @DF-UKS iter 2: -192.88029905842984 -5.65220e-02 1.24697e-02 DIIS @DF-UKS iter 3: -193.04231383280523 -1.62015e-01 2.79014e-03 DIIS @DF-UKS iter 4: -193.05163883091382 -9.32500e-03 5.12838e-04 DIIS @DF-UKS iter 5: -193.05208090062712 -4.42070e-04 8.77760e-05 DIIS @DF-UKS iter 6: -193.05209974620846 -1.88456e-05 2.84984e-05 DIIS @DF-UKS iter 7: -193.05210207768278 -2.33147e-06 7.45565e-06 DIIS @DF-UKS iter 8: -193.05210225615906 -1.78476e-07 1.21138e-06 DIIS @DF-UKS iter 9: -193.05210226013094 -3.97188e-09 2.53783e-07 DIIS @DF-UKS iter 10: -193.05210226025758 -1.26647e-10 8.87651e-08 DIIS @DF-UKS iter 11: -193.05210226027293 -1.53477e-11 1.30211e-08 DIIS @DF-UKS iter 12: -193.05210226027373 -7.95808e-13 2.37998e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -4.973799150E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -4.973799150E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322406 2Ap -10.448991 3Ap -10.349953 4Ap -10.349776 5Ap -1.182295 6Ap -0.901684 7Ap -0.842323 8Ap -0.650133 9Ap -0.575256 1App -0.574218 10Ap -0.563744 2App -0.513554 11Ap -0.498465 12Ap -0.484741 3App -0.443376 13Ap -0.352104 Alpha Virtual: 4App 0.066743 14Ap 0.101210 15Ap 0.149324 16Ap 0.170306 5App 0.171453 17Ap 0.184814 6App 0.185331 18Ap 0.257682 19Ap 0.322636 20Ap 0.338291 7App 0.396465 21Ap 0.408180 8App 0.415385 22Ap 0.437268 23Ap 0.546770 9App 0.557229 24Ap 0.574761 25Ap 0.624254 26Ap 0.642508 10App 0.657818 11App 0.660626 27Ap 0.664818 28Ap 0.677890 29Ap 0.717169 30Ap 0.729985 31Ap 0.790497 32Ap 0.895453 33Ap 0.938499 12App 1.006030 34Ap 1.021820 35Ap 1.146994 36Ap 1.613252 37Ap 2.260099 13App 2.260763 14App 2.293198 38Ap 2.296336 39Ap 2.309707 40Ap 2.333320 15App 2.670804 41Ap 2.794220 42Ap 2.871751 43Ap 2.965487 44Ap 2.968429 16App 2.971468 45Ap 3.081239 17App 3.088937 46Ap 3.244524 18App 4.996662 47Ap 5.068232 48Ap 5.085146 49Ap 23.614128 50Ap 23.831004 51Ap 23.856281 52Ap 50.421772 Beta Occupied: 1Ap -19.322406 2Ap -10.448991 3Ap -10.349953 4Ap -10.349776 5Ap -1.182295 6Ap -0.901684 7Ap -0.842323 8Ap -0.650133 9Ap -0.575256 1App -0.574218 10Ap -0.563744 2App -0.513554 11Ap -0.498465 12Ap -0.484741 3App -0.443376 13Ap -0.352104 Beta Virtual: 4App 0.066743 14Ap 0.101210 15Ap 0.149324 16Ap 0.170306 5App 0.171453 17Ap 0.184814 6App 0.185331 18Ap 0.257682 19Ap 0.322636 20Ap 0.338291 7App 0.396465 21Ap 0.408180 8App 0.415385 22Ap 0.437268 23Ap 0.546770 9App 0.557229 24Ap 0.574761 25Ap 0.624254 26Ap 0.642508 10App 0.657818 11App 0.660626 27Ap 0.664818 28Ap 0.677890 29Ap 0.717169 30Ap 0.729985 31Ap 0.790497 32Ap 0.895453 33Ap 0.938499 12App 1.006030 34Ap 1.021820 35Ap 1.146994 36Ap 1.613252 37Ap 2.260099 13App 2.260763 14App 2.293198 38Ap 2.296336 39Ap 2.309707 40Ap 2.333320 15App 2.670804 41Ap 2.794220 42Ap 2.871751 43Ap 2.965487 44Ap 2.968429 16App 2.971468 45Ap 3.081239 17App 3.088937 46Ap 3.244524 18App 4.996662 47Ap 5.068232 48Ap 5.085146 49Ap 23.614128 50Ap 23.831004 51Ap 23.856281 52Ap 50.421772 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05210226027373 => Energetics <= Nuclear Repulsion Energy = 119.1761133534535588 One-Electron Energy = -496.5302334704983878 Two-Electron Energy = 203.1695157275467807 DFT Exchange-Correlation Energy = -18.9942827502272280 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267848794516734 Total Energy = -193.0521022602736139 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9622 Y: -4.8776 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6963 Y: 3.6715 Z: 0.0000 Dipole Moment: [e a0] X: -0.2659 Y: -1.2061 Z: 0.0000 Total: 1.2350 Dipole Moment: [D] X: -0.6758 Y: -3.0655 Z: 0.0000 Total: 3.1391 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:05:09 2021 Module time: user time = 324.33 seconds = 5.41 minutes system time = 1.69 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 2608.89 seconds = 43.48 minutes system time = 13.58 seconds = 0.23 minutes total time = 711 seconds = 11.85 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.081314132083 0.000000000000 12.000000000000 O 0.237538886511 1.294441470050 0.000000000000 15.994914619570 C 1.142774382019 -0.920711812926 0.000000000000 12.000000000000 H 2.098445711307 -0.405659840879 0.000000000000 1.007825032230 H 1.072023694001 -1.565246963095 0.878325435704 1.007825032230 H 1.072023694001 -1.565246963095 -0.878325435704 1.007825032230 H -1.431279392812 -1.535072542333 0.000000000000 1.007825032230 H -1.919070410234 -0.070749444796 0.877121496922 1.007825032230 H -1.919070410234 -0.070749444796 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33944 B = 0.28268 C = 0.16353 [cm^-1] Rotational constants: A = 10176.05903 B = 8474.52471 C = 4902.44202 [MHz] Nuclear repulsion = 119.189295301072349 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3730775015E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35163012335954 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82392713059824 -4.72297e-01 1.28443e-02 DIIS @DF-UKS iter 2: -192.88108718376549 -5.71601e-02 1.24414e-02 DIIS @DF-UKS iter 3: -193.04239247671768 -1.61305e-01 2.77759e-03 DIIS @DF-UKS iter 4: -193.05162747346355 -9.23500e-03 5.12613e-04 DIIS @DF-UKS iter 5: -193.05206873518307 -4.41262e-04 8.76143e-05 DIIS @DF-UKS iter 6: -193.05208748966669 -1.87545e-05 2.84095e-05 DIIS @DF-UKS iter 7: -193.05208980585235 -2.31619e-06 7.41447e-06 DIIS @DF-UKS iter 8: -193.05208998231876 -1.76466e-07 1.19634e-06 DIIS @DF-UKS iter 9: -193.05208998622550 -3.90673e-09 2.40794e-07 DIIS @DF-UKS iter 10: -193.05208998634316 -1.17666e-10 8.48520e-08 DIIS @DF-UKS iter 11: -193.05208998635692 -1.37561e-11 1.32453e-08 DIIS @DF-UKS iter 12: -193.05208998635754 -6.25278e-13 2.35837e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.105427358E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.105427358E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322598 2Ap -10.448991 3Ap -10.349879 4Ap -10.349689 5Ap -1.183461 6Ap -0.901410 7Ap -0.842143 8Ap -0.650004 9Ap -0.575378 1App -0.574260 10Ap -0.563644 2App -0.513515 11Ap -0.498795 12Ap -0.484570 3App -0.443973 13Ap -0.352084 Alpha Virtual: 4App 0.067103 14Ap 0.101252 15Ap 0.149366 16Ap 0.170330 5App 0.171543 17Ap 0.184852 6App 0.185360 18Ap 0.257541 19Ap 0.322742 20Ap 0.338297 7App 0.396553 21Ap 0.408139 8App 0.415524 22Ap 0.437245 23Ap 0.546664 9App 0.557024 24Ap 0.574545 25Ap 0.624416 26Ap 0.642613 10App 0.657982 11App 0.660738 27Ap 0.664798 28Ap 0.677859 29Ap 0.718084 30Ap 0.730058 31Ap 0.790597 32Ap 0.895514 33Ap 0.938367 12App 1.006036 34Ap 1.021862 35Ap 1.147285 36Ap 1.613481 37Ap 2.260152 13App 2.260909 14App 2.293260 38Ap 2.296403 39Ap 2.309794 40Ap 2.333387 15App 2.670764 41Ap 2.794432 42Ap 2.872093 43Ap 2.964290 44Ap 2.968040 16App 2.971701 45Ap 3.081267 17App 3.088952 46Ap 3.244073 18App 4.996557 47Ap 5.069060 48Ap 5.085295 49Ap 23.614892 50Ap 23.830903 51Ap 23.855809 52Ap 50.421851 Beta Occupied: 1Ap -19.322598 2Ap -10.448991 3Ap -10.349879 4Ap -10.349689 5Ap -1.183461 6Ap -0.901410 7Ap -0.842143 8Ap -0.650004 9Ap -0.575378 1App -0.574260 10Ap -0.563644 2App -0.513515 11Ap -0.498795 12Ap -0.484570 3App -0.443973 13Ap -0.352084 Beta Virtual: 4App 0.067103 14Ap 0.101252 15Ap 0.149366 16Ap 0.170330 5App 0.171543 17Ap 0.184852 6App 0.185360 18Ap 0.257541 19Ap 0.322742 20Ap 0.338297 7App 0.396553 21Ap 0.408139 8App 0.415524 22Ap 0.437245 23Ap 0.546664 9App 0.557024 24Ap 0.574545 25Ap 0.624416 26Ap 0.642613 10App 0.657982 11App 0.660738 27Ap 0.664798 28Ap 0.677859 29Ap 0.718084 30Ap 0.730058 31Ap 0.790597 32Ap 0.895514 33Ap 0.938367 12App 1.006036 34Ap 1.021862 35Ap 1.147285 36Ap 1.613481 37Ap 2.260152 13App 2.260909 14App 2.293260 38Ap 2.296403 39Ap 2.309794 40Ap 2.333387 15App 2.670764 41Ap 2.794432 42Ap 2.872093 43Ap 2.964290 44Ap 2.968040 16App 2.971701 45Ap 3.081267 17App 3.088952 46Ap 3.244073 18App 4.996557 47Ap 5.069060 48Ap 5.085295 49Ap 23.614892 50Ap 23.830903 51Ap 23.855809 52Ap 50.421851 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05208998635754 => Energetics <= Nuclear Repulsion Energy = 119.1892953010723488 One-Electron Energy = -496.5535289721911454 Two-Electron Energy = 203.1801430119333247 DFT Exchange-Correlation Energy = -18.9947859624134487 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267866352414368 Total Energy = -193.0520899863574584 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9616 Y: -4.8806 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6959 Y: 3.6781 Z: 0.0000 Dipole Moment: [e a0] X: -0.2657 Y: -1.2024 Z: 0.0000 Total: 1.2314 Dipole Moment: [D] X: -0.6753 Y: -3.0563 Z: 0.0000 Total: 3.1300 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:06:38 2021 Module time: user time = 325.40 seconds = 5.42 minutes system time = 1.59 seconds = 0.03 minutes total time = 89 seconds = 1.48 minutes Total time: user time = 2934.33 seconds = 48.91 minutes system time = 15.18 seconds = 0.25 minutes total time = 800 seconds = 13.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237293737438 1.294778267470 0.000000000000 15.994914619570 C 1.142983991673 -0.920773232132 0.000000000000 12.000000000000 H 2.098881901358 -0.406141729427 0.000000000000 1.007825032230 H 1.071949735394 -1.565277239945 0.878325435704 1.007825032230 H 1.071949735394 -1.565277239945 -0.878325435704 1.007825032230 H -1.431340018153 -1.534001465846 0.000000000000 1.007825032230 H -1.918486780266 -0.069463793378 0.877121496922 1.007825032230 H -1.918486780266 -0.069463793378 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33940 B = 0.28265 C = 0.16351 [cm^-1] Rotational constants: A = 10175.06964 B = 8473.50173 C = 4901.87005 [MHz] Nuclear repulsion = 119.179006301690777 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223356 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3692784558E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35085096882239 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82384701778869 -4.72996e-01 1.28466e-02 DIIS @DF-UKS iter 2: -192.88065905912367 -5.68120e-02 1.24572e-02 DIIS @DF-UKS iter 3: -193.04234841719142 -1.61689e-01 2.78453e-03 DIIS @DF-UKS iter 4: -193.05163309967179 -9.28468e-03 5.12726e-04 DIIS @DF-UKS iter 5: -193.05207470740930 -4.41608e-04 8.78449e-05 DIIS @DF-UKS iter 6: -193.05209354847511 -1.88411e-05 2.84665e-05 DIIS @DF-UKS iter 7: -193.05209587704786 -2.32857e-06 7.43490e-06 DIIS @DF-UKS iter 8: -193.05209605462380 -1.77576e-07 1.20190e-06 DIIS @DF-UKS iter 9: -193.05209605856624 -3.94243e-09 2.33248e-07 DIIS @DF-UKS iter 10: -193.05209605867975 -1.13516e-10 8.17419e-08 DIIS @DF-UKS iter 11: -193.05209605869220 -1.24487e-11 1.35313e-08 DIIS @DF-UKS iter 12: -193.05209605869288 -6.82121e-13 2.37497e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -6.039613254E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -6.039613254E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322500 2Ap -10.449005 3Ap -10.349851 4Ap -10.349767 5Ap -1.182846 6Ap -0.901533 7Ap -0.842243 8Ap -0.650029 9Ap -0.575294 1App -0.574218 10Ap -0.563745 2App -0.513527 11Ap -0.498679 12Ap -0.484723 3App -0.443658 13Ap -0.352074 Alpha Virtual: 4App 0.066934 14Ap 0.101239 15Ap 0.149360 16Ap 0.170352 5App 0.171491 17Ap 0.184844 6App 0.185349 18Ap 0.257542 19Ap 0.322694 20Ap 0.338258 7App 0.396490 21Ap 0.408209 8App 0.415272 22Ap 0.437277 23Ap 0.546749 9App 0.557123 24Ap 0.574488 25Ap 0.624432 26Ap 0.642572 10App 0.657875 11App 0.660682 27Ap 0.664949 28Ap 0.677907 29Ap 0.717595 30Ap 0.729998 31Ap 0.790569 32Ap 0.895430 33Ap 0.938440 12App 1.006020 34Ap 1.021848 35Ap 1.147118 36Ap 1.613376 37Ap 2.260143 13App 2.260791 14App 2.293219 38Ap 2.296417 39Ap 2.309742 40Ap 2.333383 15App 2.670798 41Ap 2.794462 42Ap 2.871959 43Ap 2.964585 44Ap 2.968166 16App 2.971534 45Ap 3.081306 17App 3.088855 46Ap 3.244486 18App 4.996609 47Ap 5.068620 48Ap 5.085193 49Ap 23.614601 50Ap 23.830997 51Ap 23.855867 52Ap 50.421807 Beta Occupied: 1Ap -19.322500 2Ap -10.449005 3Ap -10.349851 4Ap -10.349767 5Ap -1.182846 6Ap -0.901533 7Ap -0.842243 8Ap -0.650029 9Ap -0.575294 1App -0.574218 10Ap -0.563745 2App -0.513527 11Ap -0.498679 12Ap -0.484723 3App -0.443658 13Ap -0.352074 Beta Virtual: 4App 0.066934 14Ap 0.101239 15Ap 0.149360 16Ap 0.170352 5App 0.171491 17Ap 0.184844 6App 0.185349 18Ap 0.257542 19Ap 0.322694 20Ap 0.338258 7App 0.396490 21Ap 0.408209 8App 0.415272 22Ap 0.437277 23Ap 0.546749 9App 0.557123 24Ap 0.574488 25Ap 0.624432 26Ap 0.642572 10App 0.657875 11App 0.660682 27Ap 0.664949 28Ap 0.677907 29Ap 0.717595 30Ap 0.729998 31Ap 0.790569 32Ap 0.895430 33Ap 0.938440 12App 1.006020 34Ap 1.021848 35Ap 1.147118 36Ap 1.613376 37Ap 2.260143 13App 2.260791 14App 2.293219 38Ap 2.296417 39Ap 2.309742 40Ap 2.333383 15App 2.670798 41Ap 2.794462 42Ap 2.871959 43Ap 2.964585 44Ap 2.968166 16App 2.971534 45Ap 3.081306 17App 3.088855 46Ap 3.244486 18App 4.996609 47Ap 5.068620 48Ap 5.085193 49Ap 23.614601 50Ap 23.830997 51Ap 23.855867 52Ap 50.421807 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209605869288 => Energetics <= Nuclear Repulsion Energy = 119.1790063016907766 One-Electron Energy = -496.5344822777362879 Two-Electron Energy = 203.1711780881353775 DFT Exchange-Correlation Energy = -18.9945847990212258 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267866282385499 Total Energy = -193.0520960586927970 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 13 Ap 2.0000000 HONO-0 : 3App 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 4App 0.0000000 LUNO+3 : 16 Ap 0.0000000 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: -0.9603 Y: -4.8776 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6948 Y: 3.6734 Z: 0.0000 Dipole Moment: [e a0] X: -0.2654 Y: -1.2043 Z: 0.0000 Total: 1.2332 Dipole Moment: [D] X: -0.6746 Y: -3.0610 Z: 0.0000 Total: 3.1344 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:08:06 2021 Module time: user time = 324.72 seconds = 5.41 minutes system time = 1.59 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 3259.09 seconds = 54.32 minutes system time = 16.78 seconds = 0.28 minutes total time = 888 seconds = 14.80 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237906156892 1.294587247276 0.000000000000 15.994914619570 C 1.142454710929 -0.920262687726 0.000000000000 12.000000000000 H 2.097953438926 -0.404890416340 0.000000000000 1.007825032230 H 1.071920035634 -1.564821561091 0.878325435704 1.007825032230 H 1.071920035634 -1.564821561091 -0.878325435704 1.007825032230 H -1.431393208011 -1.535486114096 0.000000000000 1.007825032230 H -1.919674997364 -0.071326472492 0.877121496922 1.007825032230 H -1.919674997364 -0.071326472492 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33942 B = 0.28274 C = 0.16354 [cm^-1] Rotational constants: A = 10175.57274 B = 8476.35572 C = 4902.94182 [MHz] Nuclear repulsion = 119.186378975325894 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3638070005E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35140437707321 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82385890382511 -4.72455e-01 1.28450e-02 DIIS @DF-UKS iter 2: -192.88073047171304 -5.68716e-02 1.24539e-02 DIIS @DF-UKS iter 3: -193.04235948279671 -1.61629e-01 2.78320e-03 DIIS @DF-UKS iter 4: -193.05163463913630 -9.27516e-03 5.12726e-04 DIIS @DF-UKS iter 5: -193.05207636349422 -4.41724e-04 8.75453e-05 DIIS @DF-UKS iter 6: -193.05209512251758 -1.87590e-05 2.84413e-05 DIIS @DF-UKS iter 7: -193.05209744158475 -2.31907e-06 7.43528e-06 DIIS @DF-UKS iter 8: -193.05209761894673 -1.77362e-07 1.20615e-06 DIIS @DF-UKS iter 9: -193.05209762288223 -3.93550e-09 2.62270e-07 DIIS @DF-UKS iter 10: -193.05209762301490 -1.32673e-10 9.03956e-08 DIIS @DF-UKS iter 11: -193.05209762303082 -1.59162e-11 1.28347e-08 DIIS @DF-UKS iter 12: -193.05209762303150 -6.82121e-13 2.36457e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -4.618527782E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -4.618527782E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322503 2Ap -10.448977 3Ap -10.349982 4Ap -10.349697 5Ap -1.182908 6Ap -0.901561 7Ap -0.842222 8Ap -0.650109 9Ap -0.575342 1App -0.574260 10Ap -0.563642 2App -0.513542 11Ap -0.498581 12Ap -0.484588 3App -0.443690 13Ap -0.352115 Alpha Virtual: 4App 0.066912 14Ap 0.101224 15Ap 0.149330 16Ap 0.170284 5App 0.171506 17Ap 0.184822 6App 0.185342 18Ap 0.257682 19Ap 0.322684 20Ap 0.338330 7App 0.396528 21Ap 0.408111 8App 0.415637 22Ap 0.437236 23Ap 0.546686 9App 0.557132 24Ap 0.574818 25Ap 0.624239 26Ap 0.642550 10App 0.657924 11App 0.660682 27Ap 0.664666 28Ap 0.677843 29Ap 0.717675 30Ap 0.730025 31Ap 0.790524 32Ap 0.895537 33Ap 0.938422 12App 1.006046 34Ap 1.021833 35Ap 1.147161 36Ap 1.613358 37Ap 2.260108 13App 2.260881 14App 2.293239 38Ap 2.296321 39Ap 2.309759 40Ap 2.333325 15App 2.670770 41Ap 2.794191 42Ap 2.871886 43Ap 2.965195 44Ap 2.968300 16App 2.971635 45Ap 3.081198 17App 3.089034 46Ap 3.244113 18App 4.996611 47Ap 5.068669 48Ap 5.085249 49Ap 23.614418 50Ap 23.830909 51Ap 23.856225 52Ap 50.421816 Beta Occupied: 1Ap -19.322503 2Ap -10.448977 3Ap -10.349982 4Ap -10.349697 5Ap -1.182908 6Ap -0.901561 7Ap -0.842222 8Ap -0.650109 9Ap -0.575342 1App -0.574260 10Ap -0.563642 2App -0.513542 11Ap -0.498581 12Ap -0.484588 3App -0.443690 13Ap -0.352115 Beta Virtual: 4App 0.066912 14Ap 0.101224 15Ap 0.149330 16Ap 0.170284 5App 0.171506 17Ap 0.184822 6App 0.185342 18Ap 0.257682 19Ap 0.322684 20Ap 0.338330 7App 0.396528 21Ap 0.408111 8App 0.415637 22Ap 0.437236 23Ap 0.546686 9App 0.557132 24Ap 0.574818 25Ap 0.624239 26Ap 0.642550 10App 0.657924 11App 0.660682 27Ap 0.664666 28Ap 0.677843 29Ap 0.717675 30Ap 0.730025 31Ap 0.790524 32Ap 0.895537 33Ap 0.938422 12App 1.006046 34Ap 1.021833 35Ap 1.147161 36Ap 1.613358 37Ap 2.260108 13App 2.260881 14App 2.293239 38Ap 2.296321 39Ap 2.309759 40Ap 2.333325 15App 2.670770 41Ap 2.794191 42Ap 2.871886 43Ap 2.965195 44Ap 2.968300 16App 2.971635 45Ap 3.081198 17App 3.089034 46Ap 3.244113 18App 4.996611 47Ap 5.068669 48Ap 5.085249 49Ap 23.614418 50Ap 23.830909 51Ap 23.856225 52Ap 50.421816 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209762303150 => Energetics <= Nuclear Repulsion Energy = 119.1863789753258942 One-Electron Energy = -496.5492386586105340 Two-Electron Energy = 203.1784594037731608 DFT Exchange-Correlation Energy = -18.9944822239188120 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267848803987458 Total Energy = -193.0520976230315284 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8805 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6973 Y: 3.6763 Z: 0.0000 Dipole Moment: [e a0] X: -0.2661 Y: -1.2042 Z: 0.0000 Total: 1.2333 Dipole Moment: [D] X: -0.6764 Y: -3.0609 Z: 0.0000 Total: 3.1347 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:09:34 2021 Module time: user time = 324.68 seconds = 5.41 minutes system time = 1.64 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 3583.81 seconds = 59.73 minutes system time = 18.43 seconds = 0.31 minutes total time = 976 seconds = 16.27 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294217219646 0.000000000000 15.994914619570 C 1.142717026797 -0.920164099226 0.000000000000 12.000000000000 H 2.098484062050 -0.405289730468 0.000000000000 1.007825032230 H 1.071846561543 -1.564686095084 0.878325435704 1.007825032230 H 1.071846561543 -1.564686095084 -0.878325435704 1.007825032230 H -1.431450893392 -1.534046470429 0.000000000000 1.007825032230 H -1.918969781909 -0.069632737952 0.877121496922 1.007825032230 H -1.918969781909 -0.069632737952 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33962 B = 0.28270 C = 0.16358 [cm^-1] Rotational constants: A = 10181.54922 B = 8475.26235 C = 4903.96288 [MHz] Nuclear repulsion = 119.201452599837666 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9827 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3619171472E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35241777743789 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82385055505773 -4.71433e-01 1.28462e-02 DIIS @DF-UKS iter 2: -192.88091877046929 -5.70682e-02 1.24477e-02 DIIS @DF-UKS iter 3: -193.04237157653381 -1.61453e-01 2.78057e-03 DIIS @DF-UKS iter 4: -193.05162756959305 -9.25599e-03 5.12676e-04 DIIS @DF-UKS iter 5: -193.05206900957478 -4.41440e-04 8.75363e-05 DIIS @DF-UKS iter 6: -193.05208775428554 -1.87447e-05 2.84239e-05 DIIS @DF-UKS iter 7: -193.05209007088592 -2.31660e-06 7.42650e-06 DIIS @DF-UKS iter 8: -193.05209024783386 -1.76948e-07 1.20035e-06 DIIS @DF-UKS iter 9: -193.05209025175407 -3.92021e-09 2.46371e-07 DIIS @DF-UKS iter 10: -193.05209025187514 -1.21076e-10 8.66641e-08 DIIS @DF-UKS iter 11: -193.05209025188947 -1.43245e-11 1.31153e-08 DIIS @DF-UKS iter 12: -193.05209025189021 -7.38964e-13 2.36232e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.776356839E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.776356839E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322460 2Ap -10.448907 3Ap -10.349861 4Ap -10.349683 5Ap -1.183139 6Ap -0.901555 7Ap -0.842250 8Ap -0.650014 9Ap -0.575408 1App -0.574262 10Ap -0.563740 2App -0.513467 11Ap -0.498712 12Ap -0.484712 3App -0.443733 13Ap -0.352059 Alpha Virtual: 4App 0.067050 14Ap 0.101247 15Ap 0.149359 16Ap 0.170362 5App 0.171501 17Ap 0.184860 6App 0.185363 18Ap 0.257653 19Ap 0.322727 20Ap 0.338389 7App 0.396496 21Ap 0.408276 8App 0.415325 22Ap 0.437297 23Ap 0.546831 9App 0.557075 24Ap 0.574806 25Ap 0.624412 26Ap 0.642543 10App 0.657838 11App 0.660683 27Ap 0.664954 28Ap 0.677986 29Ap 0.717931 30Ap 0.730114 31Ap 0.790581 32Ap 0.895501 33Ap 0.938436 12App 1.006054 34Ap 1.021856 35Ap 1.147230 36Ap 1.613501 37Ap 2.260166 13App 2.260822 14App 2.293246 38Ap 2.296351 39Ap 2.309774 40Ap 2.333405 15App 2.670837 41Ap 2.794025 42Ap 2.871893 43Ap 2.965144 44Ap 2.968226 16App 2.971507 45Ap 3.081438 17App 3.088899 46Ap 3.244614 18App 4.996649 47Ap 5.068967 48Ap 5.085354 49Ap 23.614653 50Ap 23.831026 51Ap 23.856272 52Ap 50.421930 Beta Occupied: 1Ap -19.322460 2Ap -10.448907 3Ap -10.349861 4Ap -10.349683 5Ap -1.183139 6Ap -0.901555 7Ap -0.842250 8Ap -0.650014 9Ap -0.575408 1App -0.574262 10Ap -0.563740 2App -0.513467 11Ap -0.498712 12Ap -0.484712 3App -0.443733 13Ap -0.352059 Beta Virtual: 4App 0.067050 14Ap 0.101247 15Ap 0.149359 16Ap 0.170362 5App 0.171501 17Ap 0.184860 6App 0.185363 18Ap 0.257653 19Ap 0.322727 20Ap 0.338389 7App 0.396496 21Ap 0.408276 8App 0.415325 22Ap 0.437297 23Ap 0.546831 9App 0.557075 24Ap 0.574806 25Ap 0.624412 26Ap 0.642543 10App 0.657838 11App 0.660683 27Ap 0.664954 28Ap 0.677986 29Ap 0.717931 30Ap 0.730114 31Ap 0.790581 32Ap 0.895501 33Ap 0.938436 12App 1.006054 34Ap 1.021856 35Ap 1.147230 36Ap 1.613501 37Ap 2.260166 13App 2.260822 14App 2.293246 38Ap 2.296351 39Ap 2.309774 40Ap 2.333405 15App 2.670837 41Ap 2.794025 42Ap 2.871893 43Ap 2.965144 44Ap 2.968226 16App 2.971507 45Ap 3.081438 17App 3.088899 46Ap 3.244614 18App 4.996649 47Ap 5.068967 48Ap 5.085354 49Ap 23.614653 50Ap 23.831026 51Ap 23.856272 52Ap 50.421930 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209025189021 => Energetics <= Nuclear Repulsion Energy = 119.2014525998376655 One-Electron Energy = -496.5785729067540615 Two-Electron Energy = 203.1932568539982356 DFT Exchange-Correlation Energy = -18.9950119514055089 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267851524334909 Total Energy = -193.0520902518901494 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9618 Y: -4.8761 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6962 Y: 3.6726 Z: 0.0000 Dipole Moment: [e a0] X: -0.2656 Y: -1.2035 Z: 0.0000 Total: 1.2325 Dipole Moment: [D] X: -0.6751 Y: -3.0590 Z: 0.0000 Total: 3.1326 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:11:02 2021 Module time: user time = 324.79 seconds = 5.41 minutes system time = 1.61 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 3908.64 seconds = 65.14 minutes system time = 20.04 seconds = 0.33 minutes total time = 1064 seconds = 17.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.295148295100 0.000000000000 15.994914619570 C 1.142721675805 -0.920871820632 0.000000000000 12.000000000000 H 2.098351278234 -0.405742415298 0.000000000000 1.007825032230 H 1.072023209485 -1.565412705952 0.878325435704 1.007825032230 H 1.072023209485 -1.565412705952 -0.878325435704 1.007825032230 H -1.431282332772 -1.535441109514 0.000000000000 1.007825032230 H -1.919191995721 -0.071157527919 0.877121496922 1.007825032230 H -1.919191995721 -0.071157527919 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33920 B = 0.28268 C = 0.16347 [cm^-1] Rotational constants: A = 10169.08648 B = 8474.60457 C = 4900.84986 [MHz] Nuclear repulsion = 119.163942473968447 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3711683188E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.34983808043705 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82385483240080 -4.74017e-01 1.28454e-02 DIIS @DF-UKS iter 2: -192.88046978268005 -5.66150e-02 1.24634e-02 DIIS @DF-UKS iter 3: -193.04233593776763 -1.61866e-01 2.78717e-03 DIIS @DF-UKS iter 4: -193.05163983318693 -9.30390e-03 5.12775e-04 DIIS @DF-UKS iter 5: -193.05208172477984 -4.41892e-04 8.78537e-05 DIIS @DF-UKS iter 6: -193.05210058010721 -1.88553e-05 2.84839e-05 DIIS @DF-UKS iter 7: -193.05210291114849 -2.33104e-06 7.44360e-06 DIIS @DF-UKS iter 8: -193.05210308914053 -1.77992e-07 1.20728e-06 DIIS @DF-UKS iter 9: -193.05210309309842 -3.95789e-09 2.48043e-07 DIIS @DF-UKS iter 10: -193.05210309322115 -1.22725e-10 8.72681e-08 DIIS @DF-UKS iter 11: -193.05210309323587 -1.47224e-11 1.31308e-08 DIIS @DF-UKS iter 12: -193.05210309323667 -7.95808e-13 2.37572e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.131628207E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.131628207E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322544 2Ap -10.449075 3Ap -10.349971 4Ap -10.349782 5Ap -1.182616 6Ap -0.901540 7Ap -0.842215 8Ap -0.650123 9Ap -0.575226 1App -0.574216 10Ap -0.563647 2App -0.513601 11Ap -0.498548 12Ap -0.484599 3App -0.443615 13Ap -0.352131 Alpha Virtual: 4App 0.066796 14Ap 0.101215 15Ap 0.149331 16Ap 0.170274 5App 0.171495 17Ap 0.184806 6App 0.185328 18Ap 0.257570 19Ap 0.322651 20Ap 0.338200 7App 0.396522 21Ap 0.408043 8App 0.415584 22Ap 0.437215 23Ap 0.546603 9App 0.557179 24Ap 0.574500 25Ap 0.624260 26Ap 0.642579 10App 0.657962 11App 0.660681 27Ap 0.664661 28Ap 0.677764 29Ap 0.717333 30Ap 0.729915 31Ap 0.790512 32Ap 0.895465 33Ap 0.938427 12App 1.006012 34Ap 1.021826 35Ap 1.147048 36Ap 1.613232 37Ap 2.260085 13App 2.260850 14App 2.293212 38Ap 2.296388 39Ap 2.309727 40Ap 2.333303 15App 2.670731 41Ap 2.794629 42Ap 2.871952 43Ap 2.964636 44Ap 2.968239 16App 2.971662 45Ap 3.081066 17App 3.088990 46Ap 3.243984 18App 4.996571 47Ap 5.068323 48Ap 5.085087 49Ap 23.614366 50Ap 23.830882 51Ap 23.855818 52Ap 50.421693 Beta Occupied: 1Ap -19.322544 2Ap -10.449075 3Ap -10.349971 4Ap -10.349782 5Ap -1.182616 6Ap -0.901540 7Ap -0.842215 8Ap -0.650123 9Ap -0.575226 1App -0.574216 10Ap -0.563647 2App -0.513601 11Ap -0.498548 12Ap -0.484599 3App -0.443615 13Ap -0.352131 Beta Virtual: 4App 0.066796 14Ap 0.101215 15Ap 0.149331 16Ap 0.170274 5App 0.171495 17Ap 0.184806 6App 0.185328 18Ap 0.257570 19Ap 0.322651 20Ap 0.338200 7App 0.396522 21Ap 0.408043 8App 0.415584 22Ap 0.437215 23Ap 0.546603 9App 0.557179 24Ap 0.574500 25Ap 0.624260 26Ap 0.642579 10App 0.657962 11App 0.660681 27Ap 0.664661 28Ap 0.677764 29Ap 0.717333 30Ap 0.729915 31Ap 0.790512 32Ap 0.895465 33Ap 0.938427 12App 1.006012 34Ap 1.021826 35Ap 1.147048 36Ap 1.613232 37Ap 2.260085 13App 2.260850 14App 2.293212 38Ap 2.296388 39Ap 2.309727 40Ap 2.333303 15App 2.670731 41Ap 2.794629 42Ap 2.871952 43Ap 2.964636 44Ap 2.968239 16App 2.971662 45Ap 3.081066 17App 3.088990 46Ap 3.243984 18App 4.996571 47Ap 5.068323 48Ap 5.085087 49Ap 23.614366 50Ap 23.830882 51Ap 23.855818 52Ap 50.421693 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05210309323667 => Energetics <= Nuclear Repulsion Energy = 119.1639424739684472 One-Electron Energy = -496.5051663843156575 Two-Electron Energy = 203.1563902473103553 DFT Exchange-Correlation Energy = -18.9940557888725969 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267863586728205 Total Energy = -193.0521030932366102 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8820 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6960 Y: 3.6770 Z: 0.0000 Dipole Moment: [e a0] X: -0.2659 Y: -1.2050 Z: 0.0000 Total: 1.2340 Dipole Moment: [D] X: -0.6759 Y: -3.0628 Z: 0.0000 Total: 3.1365 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:12:30 2021 Module time: user time = 324.84 seconds = 5.41 minutes system time = 1.50 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 4233.52 seconds = 70.56 minutes system time = 21.55 seconds = 0.36 minutes total time = 1152 seconds = 19.20 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142277317174 -0.920513277659 0.000000000000 12.000000000000 H 2.099289949974 -0.405501226401 0.000000000000 1.007825032230 H 1.072819497420 -1.565045471068 0.878325435704 1.007825032230 H 1.072819497420 -1.565045471068 -0.878325435704 1.007825032230 H -1.430482323487 -1.534766484077 0.000000000000 1.007825032230 H -1.918212173121 -0.070423014067 0.877121496922 1.007825032230 H -1.918212173121 -0.070423014067 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33941 B = 0.28276 C = 0.16355 [cm^-1] Rotational constants: A = 10175.39983 B = 8476.85623 C = 4903.06913 [MHz] Nuclear repulsion = 119.188240678044394 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3669116656E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35152880589607 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82386836984756 -4.72340e-01 1.28453e-02 DIIS @DF-UKS iter 2: -192.88078097162929 -5.69126e-02 1.24523e-02 DIIS @DF-UKS iter 3: -193.04235685219760 -1.61576e-01 2.78335e-03 DIIS @DF-UKS iter 4: -193.05163275760071 -9.27591e-03 5.12824e-04 DIIS @DF-UKS iter 5: -193.05207450128182 -4.41744e-04 8.76054e-05 DIIS @DF-UKS iter 6: -193.05209327329106 -1.87720e-05 2.84387e-05 DIIS @DF-UKS iter 7: -193.05209559356229 -2.32027e-06 7.43607e-06 DIIS @DF-UKS iter 8: -193.05209577096093 -1.77399e-07 1.20106e-06 DIIS @DF-UKS iter 9: -193.05209577489882 -3.93788e-09 2.35544e-07 DIIS @DF-UKS iter 10: -193.05209577501336 -1.14539e-10 8.26721e-08 DIIS @DF-UKS iter 11: -193.05209577502643 -1.30740e-11 1.34603e-08 DIIS @DF-UKS iter 12: -193.05209577502706 -6.25278e-13 2.36923e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322503 2Ap -10.448971 3Ap -10.349824 4Ap -10.349797 5Ap -1.182878 6Ap -0.901592 7Ap -0.842235 8Ap -0.650078 9Ap -0.575319 1App -0.574334 10Ap -0.563631 2App -0.513661 11Ap -0.498613 12Ap -0.484465 3App -0.443703 13Ap -0.352107 Alpha Virtual: 4App 0.066919 14Ap 0.101238 15Ap 0.149363 16Ap 0.170310 5App 0.171542 17Ap 0.184730 6App 0.185352 18Ap 0.257662 19Ap 0.322693 20Ap 0.338371 7App 0.396737 21Ap 0.408042 8App 0.415460 22Ap 0.437139 23Ap 0.546741 9App 0.557147 24Ap 0.574647 25Ap 0.624478 26Ap 0.642501 10App 0.658043 11App 0.660696 27Ap 0.664757 28Ap 0.677714 29Ap 0.717589 30Ap 0.730033 31Ap 0.790549 32Ap 0.895498 33Ap 0.938422 12App 1.006056 34Ap 1.021855 35Ap 1.147142 36Ap 1.613430 37Ap 2.260046 13App 2.260807 14App 2.293234 38Ap 2.296495 39Ap 2.309762 40Ap 2.333323 15App 2.670807 41Ap 2.794263 42Ap 2.871733 43Ap 2.965302 44Ap 2.968123 16App 2.971809 45Ap 3.081096 17App 3.089105 46Ap 3.244132 18App 4.996622 47Ap 5.068646 48Ap 5.085234 49Ap 23.614485 50Ap 23.831009 51Ap 23.856176 52Ap 50.421831 Beta Occupied: 1Ap -19.322503 2Ap -10.448971 3Ap -10.349824 4Ap -10.349797 5Ap -1.182878 6Ap -0.901592 7Ap -0.842235 8Ap -0.650078 9Ap -0.575319 1App -0.574334 10Ap -0.563631 2App -0.513661 11Ap -0.498613 12Ap -0.484465 3App -0.443703 13Ap -0.352107 Beta Virtual: 4App 0.066919 14Ap 0.101238 15Ap 0.149363 16Ap 0.170310 5App 0.171542 17Ap 0.184730 6App 0.185352 18Ap 0.257662 19Ap 0.322693 20Ap 0.338371 7App 0.396737 21Ap 0.408042 8App 0.415460 22Ap 0.437139 23Ap 0.546741 9App 0.557147 24Ap 0.574647 25Ap 0.624478 26Ap 0.642501 10App 0.658043 11App 0.660696 27Ap 0.664757 28Ap 0.677714 29Ap 0.717589 30Ap 0.730033 31Ap 0.790549 32Ap 0.895498 33Ap 0.938422 12App 1.006056 34Ap 1.021855 35Ap 1.147142 36Ap 1.613430 37Ap 2.260046 13App 2.260807 14App 2.293234 38Ap 2.296495 39Ap 2.309762 40Ap 2.333323 15App 2.670807 41Ap 2.794263 42Ap 2.871733 43Ap 2.965302 44Ap 2.968123 16App 2.971809 45Ap 3.081096 17App 3.089105 46Ap 3.244132 18App 4.996622 47Ap 5.068646 48Ap 5.085234 49Ap 23.614485 50Ap 23.831009 51Ap 23.856176 52Ap 50.421831 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209577502706 => Energetics <= Nuclear Repulsion Energy = 119.1882406780443944 One-Electron Energy = -496.5528942694513717 Two-Electron Energy = 203.1803833898466962 DFT Exchange-Correlation Energy = -18.9946106779386845 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267851044719221 Total Energy = -193.0520957750270270 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9569 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6918 Y: 3.6747 Z: 0.0000 Dipole Moment: [e a0] X: -0.2651 Y: -1.2045 Z: 0.0000 Total: 1.2333 Dipole Moment: [D] X: -0.6739 Y: -3.0614 Z: 0.0000 Total: 3.1347 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:13:59 2021 Module time: user time = 325.09 seconds = 5.42 minutes system time = 1.53 seconds = 0.03 minutes total time = 89 seconds = 1.48 minutes Total time: user time = 4558.65 seconds = 75.98 minutes system time = 23.08 seconds = 0.38 minutes total time = 1241 seconds = 20.68 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.143161385428 -0.920522642199 0.000000000000 12.000000000000 H 2.097545390311 -0.405530919366 0.000000000000 1.007825032230 H 1.071050273608 -1.565053329969 0.878325435704 1.007825032230 H 1.071050273608 -1.565053329969 -0.878325435704 1.007825032230 H -1.432250902676 -1.534721095865 0.000000000000 1.007825032230 H -1.919949604509 -0.070367251804 0.877121496922 1.007825032230 H -1.919949604509 -0.070367251804 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33941 B = 0.28263 C = 0.16350 [cm^-1] Rotational constants: A = 10175.22919 B = 8473.01087 C = 4901.74280 [MHz] Nuclear repulsion = 119.177144288407746 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1733 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3661706073E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35072522806678 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82383499424424 -4.73110e-01 1.28463e-02 DIIS @DF-UKS iter 2: -192.88060620872324 -5.67712e-02 1.24587e-02 DIIS @DF-UKS iter 3: -193.04234898693062 -1.61743e-01 2.78439e-03 DIIS @DF-UKS iter 4: -193.05163292177787 -9.28393e-03 5.12628e-04 DIIS @DF-UKS iter 5: -193.05207451205871 -4.41590e-04 8.77849e-05 DIIS @DF-UKS iter 6: -193.05209334015797 -1.88281e-05 2.84693e-05 DIIS @DF-UKS iter 7: -193.05209566755161 -2.32739e-06 7.43408e-06 DIIS @DF-UKS iter 8: -193.05209584509259 -1.77541e-07 1.20685e-06 DIIS @DF-UKS iter 9: -193.05209584903258 -3.93999e-09 2.59513e-07 DIIS @DF-UKS iter 10: -193.05209584916327 -1.30683e-10 8.99453e-08 DIIS @DF-UKS iter 11: -193.05209584917924 -1.59730e-11 1.28738e-08 DIIS @DF-UKS iter 12: -193.05209584917998 -7.38964e-13 2.36990e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 7.105427358E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 7.105427358E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322501 2Ap -10.449011 3Ap -10.350010 4Ap -10.349667 5Ap -1.182876 6Ap -0.901503 7Ap -0.842230 8Ap -0.650060 9Ap -0.575315 1App -0.574144 10Ap -0.563757 2App -0.513407 11Ap -0.498649 12Ap -0.484843 3App -0.443645 13Ap -0.352083 Alpha Virtual: 4App 0.066928 14Ap 0.101225 15Ap 0.149326 16Ap 0.170326 5App 0.171455 17Ap 0.184936 6App 0.185339 18Ap 0.257561 19Ap 0.322685 20Ap 0.338217 7App 0.396281 21Ap 0.408276 8App 0.415448 22Ap 0.437373 23Ap 0.546694 9App 0.557107 24Ap 0.574659 25Ap 0.624192 26Ap 0.642617 10App 0.657756 11App 0.660668 27Ap 0.664861 28Ap 0.678038 29Ap 0.717680 30Ap 0.729990 31Ap 0.790544 32Ap 0.895468 33Ap 0.938440 12App 1.006010 34Ap 1.021827 35Ap 1.147137 36Ap 1.613304 37Ap 2.260205 13App 2.260865 14App 2.293224 38Ap 2.296244 39Ap 2.309743 40Ap 2.333383 15App 2.670761 41Ap 2.794391 42Ap 2.872111 43Ap 2.964472 44Ap 2.968347 16App 2.971360 45Ap 3.081406 17App 3.088783 46Ap 3.244466 18App 4.996597 47Ap 5.068643 48Ap 5.085208 49Ap 23.614534 50Ap 23.830899 51Ap 23.855914 52Ap 50.421792 Beta Occupied: 1Ap -19.322501 2Ap -10.449011 3Ap -10.350010 4Ap -10.349667 5Ap -1.182876 6Ap -0.901503 7Ap -0.842230 8Ap -0.650060 9Ap -0.575315 1App -0.574144 10Ap -0.563757 2App -0.513407 11Ap -0.498649 12Ap -0.484843 3App -0.443645 13Ap -0.352083 Beta Virtual: 4App 0.066928 14Ap 0.101225 15Ap 0.149326 16Ap 0.170326 5App 0.171455 17Ap 0.184936 6App 0.185339 18Ap 0.257561 19Ap 0.322685 20Ap 0.338217 7App 0.396281 21Ap 0.408276 8App 0.415448 22Ap 0.437373 23Ap 0.546694 9App 0.557107 24Ap 0.574659 25Ap 0.624192 26Ap 0.642617 10App 0.657756 11App 0.660668 27Ap 0.664861 28Ap 0.678038 29Ap 0.717680 30Ap 0.729990 31Ap 0.790544 32Ap 0.895468 33Ap 0.938440 12App 1.006010 34Ap 1.021827 35Ap 1.147137 36Ap 1.613304 37Ap 2.260205 13App 2.260865 14App 2.293224 38Ap 2.296244 39Ap 2.309743 40Ap 2.333383 15App 2.670761 41Ap 2.794391 42Ap 2.872111 43Ap 2.964472 44Ap 2.968347 16App 2.971360 45Ap 3.081406 17App 3.088783 46Ap 3.244466 18App 4.996597 47Ap 5.068643 48Ap 5.085208 49Ap 23.614534 50Ap 23.830899 51Ap 23.855914 52Ap 50.421792 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209584917998 => Energetics <= Nuclear Repulsion Energy = 119.1771442884077459 One-Electron Energy = -496.5308198382718388 Two-Electron Energy = 203.1692493257783951 DFT Exchange-Correlation Energy = -18.9944560260574242 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267864009631488 Total Energy = -193.0520958491799774 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9668 Y: -4.8790 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.7004 Y: 3.6750 Z: 0.0000 Dipole Moment: [e a0] X: -0.2664 Y: -1.2040 Z: 0.0000 Total: 1.2332 Dipole Moment: [D] X: -0.6772 Y: -3.0604 Z: 0.0000 Total: 3.1344 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:15:27 2021 Module time: user time = 324.45 seconds = 5.41 minutes system time = 1.66 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 4883.14 seconds = 81.39 minutes system time = 24.74 seconds = 0.41 minutes total time = 1329 seconds = 22.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920896311449 0.000000000000 12.000000000000 H 2.098272221606 -0.404052270315 0.000000000000 1.007825032230 H 1.072153690193 -1.563908054964 0.878325435704 1.007825032230 H 1.072153690193 -1.563908054964 -0.878325435704 1.007825032230 H -1.431157328540 -1.534388825970 0.000000000000 1.007825032230 H -1.919331611496 -0.070193378409 0.877121496922 1.007825032230 H -1.919331611496 -0.070193378409 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33942 B = 0.28268 C = 0.16353 [cm^-1] Rotational constants: A = 10175.68120 B = 8474.61166 C = 4902.38342 [MHz] Nuclear repulsion = 119.184818215857661 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1735 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3669860421E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35127441661166 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82387683116110 -4.72602e-01 1.28462e-02 DIIS @DF-UKS iter 2: -192.88079338594918 -5.69166e-02 1.24525e-02 DIIS @DF-UKS iter 3: -193.04235232398372 -1.61559e-01 2.78379e-03 DIIS @DF-UKS iter 4: -193.05163120443621 -9.27888e-03 5.12858e-04 DIIS @DF-UKS iter 5: -193.05207284675157 -4.41642e-04 8.78390e-05 DIIS @DF-UKS iter 6: -193.05209167853906 -1.88318e-05 2.84559e-05 DIIS @DF-UKS iter 7: -193.05209400523256 -2.32669e-06 7.43437e-06 DIIS @DF-UKS iter 8: -193.05209418261802 -1.77385e-07 1.20476e-06 DIIS @DF-UKS iter 9: -193.05209418655346 -3.93544e-09 2.55202e-07 DIIS @DF-UKS iter 10: -193.05209418668119 -1.27727e-10 8.90014e-08 DIIS @DF-UKS iter 11: -193.05209418669676 -1.55751e-11 1.29630e-08 DIIS @DF-UKS iter 12: -193.05209418669722 -4.54747e-13 2.36497e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.105427358E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.105427358E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322512 2Ap -10.448979 3Ap -10.349911 4Ap -10.349628 5Ap -1.182874 6Ap -0.901571 7Ap -0.842247 8Ap -0.650003 9Ap -0.575313 1App -0.574334 10Ap -0.563652 2App -0.513703 11Ap -0.498647 12Ap -0.484556 3App -0.443727 13Ap -0.352076 Alpha Virtual: 4App 0.066951 14Ap 0.101258 15Ap 0.149387 16Ap 0.170362 5App 0.171531 17Ap 0.184789 6App 0.185341 18Ap 0.257559 19Ap 0.322673 20Ap 0.338230 7App 0.396716 21Ap 0.408197 8App 0.415486 22Ap 0.437040 23Ap 0.546642 9App 0.557132 24Ap 0.574641 25Ap 0.624491 26Ap 0.642578 10App 0.657894 11App 0.660938 27Ap 0.664835 28Ap 0.677749 29Ap 0.717716 30Ap 0.729984 31Ap 0.790625 32Ap 0.895501 33Ap 0.938428 12App 1.006020 34Ap 1.021731 35Ap 1.147116 36Ap 1.613222 37Ap 2.260156 13App 2.260793 14App 2.293210 38Ap 2.296320 39Ap 2.309775 40Ap 2.333532 15App 2.670816 41Ap 2.794292 42Ap 2.871903 43Ap 2.964535 44Ap 2.968189 16App 2.971792 45Ap 3.081146 17App 3.089237 46Ap 3.244271 18App 4.996600 47Ap 5.068628 48Ap 5.085228 49Ap 23.614665 50Ap 23.831026 51Ap 23.856003 52Ap 50.421755 Beta Occupied: 1Ap -19.322512 2Ap -10.448979 3Ap -10.349911 4Ap -10.349628 5Ap -1.182874 6Ap -0.901571 7Ap -0.842247 8Ap -0.650003 9Ap -0.575313 1App -0.574334 10Ap -0.563652 2App -0.513703 11Ap -0.498647 12Ap -0.484556 3App -0.443727 13Ap -0.352076 Beta Virtual: 4App 0.066951 14Ap 0.101258 15Ap 0.149387 16Ap 0.170362 5App 0.171531 17Ap 0.184789 6App 0.185341 18Ap 0.257559 19Ap 0.322673 20Ap 0.338230 7App 0.396716 21Ap 0.408197 8App 0.415486 22Ap 0.437040 23Ap 0.546642 9App 0.557132 24Ap 0.574641 25Ap 0.624491 26Ap 0.642578 10App 0.657894 11App 0.660938 27Ap 0.664835 28Ap 0.677749 29Ap 0.717716 30Ap 0.729984 31Ap 0.790625 32Ap 0.895501 33Ap 0.938428 12App 1.006020 34Ap 1.021731 35Ap 1.147116 36Ap 1.613222 37Ap 2.260156 13App 2.260793 14App 2.293210 38Ap 2.296320 39Ap 2.309775 40Ap 2.333532 15App 2.670816 41Ap 2.794292 42Ap 2.871903 43Ap 2.964535 44Ap 2.968189 16App 2.971792 45Ap 3.081146 17App 3.089237 46Ap 3.244271 18App 4.996600 47Ap 5.068628 48Ap 5.085228 49Ap 23.614665 50Ap 23.831026 51Ap 23.856003 52Ap 50.421755 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209418669722 => Energetics <= Nuclear Repulsion Energy = 119.1848182158576606 One-Electron Energy = -496.5459100255131375 Two-Electron Energy = 203.1769821965326912 DFT Exchange-Correlation Energy = -18.9947710300083656 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267864564339545 Total Energy = -193.0520941866971896 UHF NO Occupations: HONO-2 : 3App 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8748 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6957 Y: 3.6710 Z: 0.0000 Dipole Moment: [e a0] X: -0.2662 Y: -1.2039 Z: 0.0000 Total: 1.2329 Dipole Moment: [D] X: -0.6765 Y: -3.0599 Z: 0.0000 Total: 3.1338 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:16:55 2021 Module time: user time = 325.06 seconds = 5.42 minutes system time = 1.57 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 5208.24 seconds = 86.80 minutes system time = 26.32 seconds = 0.44 minutes total time = 1417 seconds = 23.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920139608409 0.000000000000 12.000000000000 H 2.098563118678 -0.406979875452 0.000000000000 1.007825032230 H 1.071716080835 -1.566190746073 0.878325435704 1.007825032230 H 1.071716080835 -1.566190746073 -0.878325435704 1.007825032230 H -1.431575897624 -1.535098753972 0.000000000000 1.007825032230 H -1.918830166134 -0.070596887461 0.877121496922 1.007825032230 H -1.918830166134 -0.070596887461 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33940 B = 0.28270 C = 0.16353 [cm^-1] Rotational constants: A = 10174.94510 B = 8475.25649 C = 4902.42833 [MHz] Nuclear repulsion = 119.180566204804080 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3661046663E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35097838391243 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82382561185671 -4.72847e-01 1.28454e-02 DIIS @DF-UKS iter 2: -192.88059279365223 -5.67672e-02 1.24586e-02 DIIS @DF-UKS iter 3: -193.04235298763535 -1.61760e-01 2.78394e-03 DIIS @DF-UKS iter 4: -193.05163395491843 -9.28097e-03 5.12595e-04 DIIS @DF-UKS iter 5: -193.05207564835280 -4.41693e-04 8.75512e-05 DIIS @DF-UKS iter 6: -193.05209441676851 -1.87684e-05 2.84518e-05 DIIS @DF-UKS iter 7: -193.05209673769627 -2.32093e-06 7.43578e-06 DIIS @DF-UKS iter 8: -193.05209691524931 -1.77553e-07 1.20294e-06 DIIS @DF-UKS iter 9: -193.05209691919197 -3.94266e-09 2.39223e-07 DIIS @DF-UKS iter 10: -193.05209691930861 -1.16643e-10 8.43252e-08 DIIS @DF-UKS iter 11: -193.05209691932203 -1.34150e-11 1.33247e-08 DIIS @DF-UKS iter 12: -193.05209691932271 -6.82121e-13 2.37357e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.131628207E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.131628207E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322491 2Ap -10.449003 3Ap -10.349921 4Ap -10.349837 5Ap -1.182880 6Ap -0.901523 7Ap -0.842218 8Ap -0.650135 9Ap -0.575321 1App -0.574146 10Ap -0.563736 2App -0.513365 11Ap -0.498612 12Ap -0.484755 3App -0.443621 13Ap -0.352113 Alpha Virtual: 4App 0.066895 14Ap 0.101205 15Ap 0.149302 16Ap 0.170274 5App 0.171464 17Ap 0.184877 6App 0.185349 18Ap 0.257664 19Ap 0.322704 20Ap 0.338359 7App 0.396299 21Ap 0.408122 8App 0.415427 22Ap 0.437471 23Ap 0.546794 9App 0.557122 24Ap 0.574664 25Ap 0.624175 26Ap 0.642548 10App 0.657890 11App 0.660443 27Ap 0.664780 28Ap 0.678001 29Ap 0.717554 30Ap 0.730040 31Ap 0.790468 32Ap 0.895465 33Ap 0.938435 12App 1.006045 34Ap 1.021950 35Ap 1.147163 36Ap 1.613512 37Ap 2.260094 13App 2.260882 14App 2.293249 38Ap 2.296419 39Ap 2.309728 40Ap 2.333176 15App 2.670753 41Ap 2.794362 42Ap 2.871941 43Ap 2.965242 44Ap 2.968279 16App 2.971374 45Ap 3.081355 17App 3.088653 46Ap 3.244326 18App 4.996619 47Ap 5.068661 48Ap 5.085213 49Ap 23.614354 50Ap 23.830882 51Ap 23.856087 52Ap 50.421869 Beta Occupied: 1Ap -19.322491 2Ap -10.449003 3Ap -10.349921 4Ap -10.349837 5Ap -1.182880 6Ap -0.901523 7Ap -0.842218 8Ap -0.650135 9Ap -0.575321 1App -0.574146 10Ap -0.563736 2App -0.513365 11Ap -0.498612 12Ap -0.484755 3App -0.443621 13Ap -0.352113 Beta Virtual: 4App 0.066895 14Ap 0.101205 15Ap 0.149302 16Ap 0.170274 5App 0.171464 17Ap 0.184877 6App 0.185349 18Ap 0.257664 19Ap 0.322704 20Ap 0.338359 7App 0.396299 21Ap 0.408122 8App 0.415427 22Ap 0.437471 23Ap 0.546794 9App 0.557122 24Ap 0.574664 25Ap 0.624175 26Ap 0.642548 10App 0.657890 11App 0.660443 27Ap 0.664780 28Ap 0.678001 29Ap 0.717554 30Ap 0.730040 31Ap 0.790468 32Ap 0.895465 33Ap 0.938435 12App 1.006045 34Ap 1.021950 35Ap 1.147163 36Ap 1.613512 37Ap 2.260094 13App 2.260882 14App 2.293249 38Ap 2.296419 39Ap 2.309728 40Ap 2.333176 15App 2.670753 41Ap 2.794362 42Ap 2.871941 43Ap 2.965242 44Ap 2.968279 16App 2.971374 45Ap 3.081355 17App 3.088653 46Ap 3.244326 18App 4.996619 47Ap 5.068661 48Ap 5.085213 49Ap 23.614354 50Ap 23.830882 51Ap 23.856087 52Ap 50.421869 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209691932271 => Energetics <= Nuclear Repulsion Energy = 119.1805662048040801 One-Electron Energy = -496.5378019316083851 Two-Electron Energy = 203.1726496748635782 DFT Exchange-Correlation Energy = -18.9942959172416437 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267850498596587 Total Energy = -193.0520969193227359 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8833 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6965 Y: 3.6786 Z: 0.0000 Dipole Moment: [e a0] X: -0.2654 Y: -1.2046 Z: 0.0000 Total: 1.2335 Dipole Moment: [D] X: -0.6745 Y: -3.0619 Z: 0.0000 Total: 3.1353 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:18:23 2021 Module time: user time = 324.28 seconds = 5.40 minutes system time = 1.54 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 5532.56 seconds = 92.21 minutes system time = 27.86 seconds = 0.46 minutes total time = 1505 seconds = 25.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.096028192988 -0.405678199777 0.000000000000 1.007825032230 H 1.072369640711 -1.565138202302 0.878325435704 1.007825032230 H 1.072369640711 -1.565138202302 -0.878325435704 1.007825032230 H -1.430929693054 -1.534653772529 0.000000000000 1.007825032230 H -1.918539365448 -0.070270276425 0.877121496922 1.007825032230 H -1.918539365448 -0.070270276425 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33942 B = 0.28275 C = 0.16355 [cm^-1] Rotational constants: A = 10175.53367 B = 8476.67152 C = 4903.03840 [MHz] Nuclear repulsion = 119.195284684085735 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223356 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3656146354E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35211553334256 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82376203713687 -4.71647e-01 1.28494e-02 DIIS @DF-UKS iter 2: -192.88074469755998 -5.69827e-02 1.24537e-02 DIIS @DF-UKS iter 3: -193.04234042069106 -1.61596e-01 2.78557e-03 DIIS @DF-UKS iter 4: -193.05162890605152 -9.28849e-03 5.12517e-04 DIIS @DF-UKS iter 5: -193.05207015157544 -4.41246e-04 8.77580e-05 DIIS @DF-UKS iter 6: -193.05208896326144 -1.88117e-05 2.84549e-05 DIIS @DF-UKS iter 7: -193.05209128800328 -2.32474e-06 7.43259e-06 DIIS @DF-UKS iter 8: -193.05209146539818 -1.77395e-07 1.20620e-06 DIIS @DF-UKS iter 9: -193.05209146933174 -3.93356e-09 2.65192e-07 DIIS @DF-UKS iter 10: -193.05209146946675 -1.35003e-10 9.08742e-08 DIIS @DF-UKS iter 11: -193.05209146948323 -1.64846e-11 1.28214e-08 DIIS @DF-UKS iter 12: -193.05209146948374 -5.11591e-13 2.36563e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 8.881784197E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 8.881784197E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322510 2Ap -10.448966 3Ap -10.349837 4Ap -10.349514 5Ap -1.182889 6Ap -0.901588 7Ap -0.842353 8Ap -0.650094 9Ap -0.575330 1App -0.574258 10Ap -0.563841 2App -0.513568 11Ap -0.498686 12Ap -0.484812 3App -0.443687 13Ap -0.352091 Alpha Virtual: 4App 0.066934 14Ap 0.101270 15Ap 0.149379 16Ap 0.170407 5App 0.171509 17Ap 0.185007 6App 0.185357 18Ap 0.257611 19Ap 0.322774 20Ap 0.338331 7App 0.396581 21Ap 0.408117 8App 0.415439 22Ap 0.437359 23Ap 0.546675 9App 0.557137 24Ap 0.574707 25Ap 0.624382 26Ap 0.643131 10App 0.657983 11App 0.660705 27Ap 0.664969 28Ap 0.678329 29Ap 0.717654 30Ap 0.730055 31Ap 0.790580 32Ap 0.895480 33Ap 0.938425 12App 1.006026 34Ap 1.021705 35Ap 1.147163 36Ap 1.613359 37Ap 2.260311 13App 2.260838 14App 2.293247 38Ap 2.296455 39Ap 2.309963 40Ap 2.333500 15App 2.670817 41Ap 2.794400 42Ap 2.871633 43Ap 2.964986 44Ap 2.968150 16App 2.971711 45Ap 3.081687 17App 3.089018 46Ap 3.244542 18App 4.996603 47Ap 5.068655 48Ap 5.085239 49Ap 23.614680 50Ap 23.831136 51Ap 23.856248 52Ap 50.421795 Beta Occupied: 1Ap -19.322510 2Ap -10.448966 3Ap -10.349837 4Ap -10.349514 5Ap -1.182889 6Ap -0.901588 7Ap -0.842353 8Ap -0.650094 9Ap -0.575330 1App -0.574258 10Ap -0.563841 2App -0.513568 11Ap -0.498686 12Ap -0.484812 3App -0.443687 13Ap -0.352091 Beta Virtual: 4App 0.066934 14Ap 0.101270 15Ap 0.149379 16Ap 0.170407 5App 0.171509 17Ap 0.185007 6App 0.185357 18Ap 0.257611 19Ap 0.322774 20Ap 0.338331 7App 0.396581 21Ap 0.408117 8App 0.415439 22Ap 0.437359 23Ap 0.546675 9App 0.557137 24Ap 0.574707 25Ap 0.624382 26Ap 0.643131 10App 0.657983 11App 0.660705 27Ap 0.664969 28Ap 0.678329 29Ap 0.717654 30Ap 0.730055 31Ap 0.790580 32Ap 0.895480 33Ap 0.938425 12App 1.006026 34Ap 1.021705 35Ap 1.147163 36Ap 1.613359 37Ap 2.260311 13App 2.260838 14App 2.293247 38Ap 2.296455 39Ap 2.309963 40Ap 2.333500 15App 2.670817 41Ap 2.794400 42Ap 2.871633 43Ap 2.964986 44Ap 2.968150 16App 2.971711 45Ap 3.081687 17App 3.089018 46Ap 3.244542 18App 4.996603 47Ap 5.068655 48Ap 5.085239 49Ap 23.614680 50Ap 23.831136 51Ap 23.856248 52Ap 50.421795 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209146948374 => Energetics <= Nuclear Repulsion Energy = 119.1952846840857347 One-Electron Energy = -496.5659264425894435 Two-Electron Energy = 203.1870869323101942 DFT Exchange-Correlation Energy = -18.9953240313595764 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267873880694277 Total Energy = -193.0520914694836847 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6968 Y: 3.6750 Z: 0.0000 Dipole Moment: [e a0] X: -0.2651 Y: -1.2041 Z: 0.0000 Total: 1.2330 Dipole Moment: [D] X: -0.6738 Y: -3.0606 Z: 0.0000 Total: 3.1339 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:19:51 2021 Module time: user time = 324.75 seconds = 5.41 minutes system time = 1.64 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 5857.36 seconds = 97.62 minutes system time = 29.50 seconds = 0.49 minutes total time = 1593 seconds = 26.55 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.100807147296 -0.405353945989 0.000000000000 1.007825032230 H 1.071500130318 -1.564960598734 0.878325435704 1.007825032230 H 1.071500130318 -1.564960598734 -0.878325435704 1.007825032230 H -1.431803533110 -1.534833807414 0.000000000000 1.007825032230 H -1.919622412182 -0.070519989445 0.877121496922 1.007825032230 H -1.919622412182 -0.070519989445 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33940 B = 0.28264 C = 0.16351 [cm^-1] Rotational constants: A = 10175.09600 B = 8473.19498 C = 4901.77351 [MHz] Nuclear repulsion = 119.170127231673931 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3674639524E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35013633312985 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82393726451630 -4.73801e-01 1.28422e-02 DIIS @DF-UKS iter 2: -192.88063946787543 -5.67022e-02 1.24573e-02 DIIS @DF-UKS iter 3: -193.04236214653309 -1.61723e-01 2.78217e-03 DIIS @DF-UKS iter 4: -193.05163353150363 -9.27138e-03 5.12936e-04 DIIS @DF-UKS iter 5: -193.05207562105085 -4.42090e-04 8.76325e-05 DIIS @DF-UKS iter 6: -193.05209440948863 -1.87884e-05 2.84532e-05 DIIS @DF-UKS iter 7: -193.05209673241228 -2.32292e-06 7.43761e-06 DIIS @DF-UKS iter 8: -193.05209690995520 -1.77543e-07 1.20197e-06 DIIS @DF-UKS iter 9: -193.05209691389985 -3.94465e-09 2.30392e-07 DIIS @DF-UKS iter 10: -193.05209691401137 -1.11527e-10 8.04865e-08 DIIS @DF-UKS iter 11: -193.05209691402354 -1.21645e-11 1.35999e-08 DIIS @DF-UKS iter 12: -193.05209691402405 -5.11591e-13 2.37458e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.105427358E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.105427358E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322493 2Ap -10.449016 3Ap -10.349996 4Ap -10.349950 5Ap -1.182865 6Ap -0.901507 7Ap -0.842113 8Ap -0.650043 9Ap -0.575305 1App -0.574220 10Ap -0.563548 2App -0.513501 11Ap -0.498574 12Ap -0.484498 3App -0.443662 13Ap -0.352099 Alpha Virtual: 4App 0.066912 14Ap 0.101192 15Ap 0.149311 16Ap 0.170227 5App 0.171487 17Ap 0.184660 6App 0.185334 18Ap 0.257612 19Ap 0.322604 20Ap 0.338257 7App 0.396437 21Ap 0.408202 8App 0.415470 22Ap 0.437153 23Ap 0.546760 9App 0.557117 24Ap 0.574598 25Ap 0.624290 26Ap 0.641983 10App 0.657816 11App 0.660659 27Ap 0.664645 28Ap 0.677436 29Ap 0.717615 30Ap 0.729969 31Ap 0.790513 32Ap 0.895486 33Ap 0.938438 12App 1.006040 34Ap 1.021976 35Ap 1.147115 36Ap 1.613374 37Ap 2.259943 13App 2.260834 14App 2.293211 38Ap 2.296284 39Ap 2.309546 40Ap 2.333211 15App 2.670751 41Ap 2.794254 42Ap 2.872208 43Ap 2.964794 44Ap 2.968315 16App 2.971458 45Ap 3.080811 17App 3.088871 46Ap 3.244050 18App 4.996616 47Ap 5.068634 48Ap 5.085203 49Ap 23.614340 50Ap 23.830772 51Ap 23.855844 52Ap 50.421828 Beta Occupied: 1Ap -19.322493 2Ap -10.449016 3Ap -10.349996 4Ap -10.349950 5Ap -1.182865 6Ap -0.901507 7Ap -0.842113 8Ap -0.650043 9Ap -0.575305 1App -0.574220 10Ap -0.563548 2App -0.513501 11Ap -0.498574 12Ap -0.484498 3App -0.443662 13Ap -0.352099 Beta Virtual: 4App 0.066912 14Ap 0.101192 15Ap 0.149311 16Ap 0.170227 5App 0.171487 17Ap 0.184660 6App 0.185334 18Ap 0.257612 19Ap 0.322604 20Ap 0.338257 7App 0.396437 21Ap 0.408202 8App 0.415470 22Ap 0.437153 23Ap 0.546760 9App 0.557117 24Ap 0.574598 25Ap 0.624290 26Ap 0.641983 10App 0.657816 11App 0.660659 27Ap 0.664645 28Ap 0.677436 29Ap 0.717615 30Ap 0.729969 31Ap 0.790513 32Ap 0.895486 33Ap 0.938438 12App 1.006040 34Ap 1.021976 35Ap 1.147115 36Ap 1.613374 37Ap 2.259943 13App 2.260834 14App 2.293211 38Ap 2.296284 39Ap 2.309546 40Ap 2.333211 15App 2.670751 41Ap 2.794254 42Ap 2.872208 43Ap 2.964794 44Ap 2.968315 16App 2.971458 45Ap 3.080811 17App 3.088871 46Ap 3.244050 18App 4.996616 47Ap 5.068634 48Ap 5.085203 49Ap 23.614340 50Ap 23.830772 51Ap 23.855844 52Ap 50.421828 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209691402405 => Energetics <= Nuclear Repulsion Energy = 119.1701272316739306 One-Electron Energy = -496.5178316189026191 Two-Electron Energy = 203.1625684861895422 DFT Exchange-Correlation Energy = -18.9937451411269436 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267841281420604 Total Energy = -193.0520969140240481 UHF NO Occupations: HONO-2 : 3App 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6954 Y: 3.6747 Z: 0.0000 Dipole Moment: [e a0] X: -0.2665 Y: -1.2044 Z: 0.0000 Total: 1.2335 Dipole Moment: [D] X: -0.6773 Y: -3.0612 Z: 0.0000 Total: 3.1353 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:21:20 2021 Module time: user time = 324.56 seconds = 5.41 minutes system time = 1.58 seconds = 0.03 minutes total time = 89 seconds = 1.48 minutes Total time: user time = 6181.96 seconds = 103.03 minutes system time = 31.09 seconds = 0.52 minutes total time = 1682 seconds = 28.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.407481614996 0.000000000000 1.007825032230 H 1.072195523652 -1.563923880173 0.878325435704 1.007825032230 H 1.072195523652 -1.563923880173 -0.878325435704 1.007825032230 H -1.431119054095 -1.534698632561 0.000000000000 1.007825032230 H -1.919465306446 -0.070560460929 0.877121496922 1.007825032230 H -1.919465306446 -0.070560460929 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33945 B = 0.28267 C = 0.16353 [cm^-1] Rotational constants: A = 10176.56894 B = 8474.37589 C = 4902.51056 [MHz] Nuclear repulsion = 119.189036836093138 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3612786967E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35175358674218 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82377184821337 -4.72018e-01 1.28492e-02 DIIS @DF-UKS iter 2: -192.88071208044596 -5.69402e-02 1.24551e-02 DIIS @DF-UKS iter 3: -193.04234515472052 -1.61633e-01 2.78501e-03 DIIS @DF-UKS iter 4: -193.05163104227819 -9.28589e-03 5.12662e-04 DIIS @DF-UKS iter 5: -193.05207243724107 -4.41395e-04 8.77036e-05 DIIS @DF-UKS iter 6: -193.05209122851306 -1.87913e-05 2.84420e-05 DIIS @DF-UKS iter 7: -193.05209355016575 -2.32165e-06 7.43275e-06 DIIS @DF-UKS iter 8: -193.05209372742922 -1.77263e-07 1.20838e-06 DIIS @DF-UKS iter 9: -193.05209373136262 -3.93339e-09 2.72438e-07 DIIS @DF-UKS iter 10: -193.05209373150342 -1.40801e-10 9.18543e-08 DIIS @DF-UKS iter 11: -193.05209373152053 -1.71099e-11 1.26657e-08 DIIS @DF-UKS iter 12: -193.05209373152121 -6.82121e-13 2.36079e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322472 2Ap -10.448979 3Ap -10.349932 4Ap -10.349493 5Ap -1.182847 6Ap -0.901588 7Ap -0.842306 8Ap -0.650160 9Ap -0.575255 1App -0.574309 10Ap -0.563725 2App -0.513659 11Ap -0.498556 12Ap -0.484758 3App -0.443692 13Ap -0.352064 Alpha Virtual: 4App 0.066956 14Ap 0.101276 15Ap 0.149350 16Ap 0.170329 5App 0.171532 17Ap 0.184938 6App 0.185348 18Ap 0.257665 19Ap 0.322609 20Ap 0.338324 7App 0.396693 21Ap 0.408182 8App 0.415550 22Ap 0.437346 23Ap 0.546879 9App 0.557137 24Ap 0.574790 25Ap 0.624579 26Ap 0.642757 10App 0.657914 11App 0.660895 27Ap 0.664894 28Ap 0.678099 29Ap 0.717681 30Ap 0.730044 31Ap 0.790637 32Ap 0.895340 33Ap 0.938501 12App 1.006047 34Ap 1.021914 35Ap 1.147155 36Ap 1.613359 37Ap 2.260339 13App 2.260841 14App 2.293235 38Ap 2.296320 39Ap 2.310114 40Ap 2.333569 15App 2.670818 41Ap 2.794137 42Ap 2.872104 43Ap 2.964968 44Ap 2.968354 16App 2.971776 45Ap 3.080941 17App 3.089220 46Ap 3.244471 18App 4.996632 47Ap 5.068654 48Ap 5.085224 49Ap 23.614684 50Ap 23.831135 51Ap 23.856100 52Ap 50.421844 Beta Occupied: 1Ap -19.322472 2Ap -10.448979 3Ap -10.349932 4Ap -10.349493 5Ap -1.182847 6Ap -0.901588 7Ap -0.842306 8Ap -0.650160 9Ap -0.575255 1App -0.574309 10Ap -0.563725 2App -0.513659 11Ap -0.498556 12Ap -0.484758 3App -0.443692 13Ap -0.352064 Beta Virtual: 4App 0.066956 14Ap 0.101276 15Ap 0.149350 16Ap 0.170329 5App 0.171532 17Ap 0.184938 6App 0.185348 18Ap 0.257665 19Ap 0.322609 20Ap 0.338324 7App 0.396693 21Ap 0.408182 8App 0.415550 22Ap 0.437346 23Ap 0.546879 9App 0.557137 24Ap 0.574790 25Ap 0.624579 26Ap 0.642757 10App 0.657914 11App 0.660895 27Ap 0.664894 28Ap 0.678099 29Ap 0.717681 30Ap 0.730044 31Ap 0.790637 32Ap 0.895340 33Ap 0.938501 12App 1.006047 34Ap 1.021914 35Ap 1.147155 36Ap 1.613359 37Ap 2.260339 13App 2.260841 14App 2.293235 38Ap 2.296320 39Ap 2.310114 40Ap 2.333569 15App 2.670818 41Ap 2.794137 42Ap 2.872104 43Ap 2.964968 44Ap 2.968354 16App 2.971776 45Ap 3.080941 17App 3.089220 46Ap 3.244471 18App 4.996632 47Ap 5.068654 48Ap 5.085224 49Ap 23.614684 50Ap 23.831135 51Ap 23.856100 52Ap 50.421844 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209373152121 => Energetics <= Nuclear Repulsion Energy = 119.1890368360931376 One-Electron Energy = -496.5540054719133991 Two-Electron Energy = 203.1812202391002415 DFT Exchange-Correlation Energy = -18.9951333745658353 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267880397646690 Total Energy = -193.0520937315211825 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6965 Y: 3.6748 Z: 0.0000 Dipole Moment: [e a0] X: -0.2654 Y: -1.2043 Z: 0.0000 Total: 1.2332 Dipole Moment: [D] X: -0.6745 Y: -3.0610 Z: 0.0000 Total: 3.1344 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:22:48 2021 Module time: user time = 324.25 seconds = 5.40 minutes system time = 1.47 seconds = 0.02 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 6506.25 seconds = 108.44 minutes system time = 32.57 seconds = 0.54 minutes total time = 1770 seconds = 29.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.403550530770 0.000000000000 1.007825032230 H 1.071674247376 -1.566174920864 0.878325435704 1.007825032230 H 1.071674247376 -1.566174920864 -0.878325435704 1.007825032230 H -1.431614172069 -1.534788947381 0.000000000000 1.007825032230 H -1.918696471184 -0.070229804941 0.877121496922 1.007825032230 H -1.918696471184 -0.070229804941 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33937 B = 0.28271 C = 0.16352 [cm^-1] Rotational constants: A = 10174.05760 B = 8475.49235 C = 4902.30119 [MHz] Nuclear repulsion = 119.176346658905956 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3718057739E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35050034020628 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82393129209322 -4.73431e-01 1.28424e-02 DIIS @DF-UKS iter 2: -192.88067493197366 -5.67436e-02 1.24559e-02 DIIS @DF-UKS iter 3: -193.04236030577709 -1.61685e-01 2.78273e-03 DIIS @DF-UKS iter 4: -193.05163427755406 -9.27397e-03 5.12789e-04 DIIS @DF-UKS iter 5: -193.05207621688936 -4.41939e-04 8.76873e-05 DIIS @DF-UKS iter 6: -193.05209502585598 -1.88090e-05 2.84665e-05 DIIS @DF-UKS iter 7: -193.05209735191403 -2.32606e-06 7.43752e-06 DIIS @DF-UKS iter 8: -193.05209752958979 -1.77676e-07 1.20038e-06 DIIS @DF-UKS iter 9: -193.05209753353398 -3.94419e-09 2.24810e-07 DIIS @DF-UKS iter 10: -193.05209753364306 -1.09083e-10 7.68969e-08 DIIS @DF-UKS iter 11: -193.05209753365398 -1.09139e-11 1.39374e-08 DIIS @DF-UKS iter 12: -193.05209753365466 -6.82121e-13 2.38210e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.907985047E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.907985047E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322531 2Ap -10.449004 3Ap -10.349973 4Ap -10.349898 5Ap -1.182907 6Ap -0.901507 7Ap -0.842160 8Ap -0.649977 9Ap -0.575379 1App -0.574170 10Ap -0.563662 2App -0.513409 11Ap -0.498703 12Ap -0.484552 3App -0.443656 13Ap -0.352126 Alpha Virtual: 4App 0.066890 14Ap 0.101187 15Ap 0.149339 16Ap 0.170306 5App 0.171464 17Ap 0.184728 6App 0.185342 18Ap 0.257559 19Ap 0.322769 20Ap 0.338265 7App 0.396324 21Ap 0.408137 8App 0.415361 22Ap 0.437167 23Ap 0.546552 9App 0.557117 24Ap 0.574517 25Ap 0.624085 26Ap 0.642370 10App 0.657876 11App 0.660479 27Ap 0.664723 28Ap 0.677652 29Ap 0.717589 30Ap 0.729980 31Ap 0.790456 32Ap 0.895625 33Ap 0.938362 12App 1.006019 34Ap 1.021769 35Ap 1.147124 36Ap 1.613375 37Ap 2.259914 13App 2.260833 14App 2.293223 38Ap 2.296419 39Ap 2.309385 40Ap 2.333142 15App 2.670751 41Ap 2.794516 42Ap 2.871741 43Ap 2.964808 44Ap 2.968115 16App 2.971391 45Ap 3.081562 17App 3.088671 46Ap 3.244126 18App 4.996587 47Ap 5.068635 48Ap 5.085218 49Ap 23.614335 50Ap 23.830772 51Ap 23.855990 52Ap 50.421780 Beta Occupied: 1Ap -19.322531 2Ap -10.449004 3Ap -10.349973 4Ap -10.349898 5Ap -1.182907 6Ap -0.901507 7Ap -0.842160 8Ap -0.649977 9Ap -0.575379 1App -0.574170 10Ap -0.563662 2App -0.513409 11Ap -0.498703 12Ap -0.484552 3App -0.443656 13Ap -0.352126 Beta Virtual: 4App 0.066890 14Ap 0.101187 15Ap 0.149339 16Ap 0.170306 5App 0.171464 17Ap 0.184728 6App 0.185342 18Ap 0.257559 19Ap 0.322769 20Ap 0.338265 7App 0.396324 21Ap 0.408137 8App 0.415361 22Ap 0.437167 23Ap 0.546552 9App 0.557117 24Ap 0.574517 25Ap 0.624085 26Ap 0.642370 10App 0.657876 11App 0.660479 27Ap 0.664723 28Ap 0.677652 29Ap 0.717589 30Ap 0.729980 31Ap 0.790456 32Ap 0.895625 33Ap 0.938362 12App 1.006019 34Ap 1.021769 35Ap 1.147124 36Ap 1.613375 37Ap 2.259914 13App 2.260833 14App 2.293223 38Ap 2.296419 39Ap 2.309385 40Ap 2.333142 15App 2.670751 41Ap 2.794516 42Ap 2.871741 43Ap 2.964808 44Ap 2.968115 16App 2.971391 45Ap 3.081562 17App 3.088671 46Ap 3.244126 18App 4.996587 47Ap 5.068635 48Ap 5.085218 49Ap 23.614335 50Ap 23.830772 51Ap 23.855990 52Ap 50.421780 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209753365466 => Energetics <= Nuclear Repulsion Energy = 119.1763466589059561 One-Electron Energy = -496.5297079065094294 Two-Electron Energy = 203.1684137025735595 DFT Exchange-Correlation Energy = -18.9939334545049050 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267834658801900 Total Energy = -193.0520975336546314 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6957 Y: 3.6748 Z: 0.0000 Dipole Moment: [e a0] X: -0.2662 Y: -1.2042 Z: 0.0000 Total: 1.2333 Dipole Moment: [D] X: -0.6766 Y: -3.0608 Z: 0.0000 Total: 3.1347 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:24:15 2021 Module time: user time = 324.08 seconds = 5.40 minutes system time = 1.56 seconds = 0.03 minutes total time = 87 seconds = 1.45 minutes Total time: user time = 6830.37 seconds = 113.84 minutes system time = 34.13 seconds = 0.57 minutes total time = 1857 seconds = 30.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 22 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.070563879047 -1.564630764228 0.878325435704 1.007825032230 H 1.070563879047 -1.564630764228 -0.878325435704 1.007825032230 H -1.430211789510 -1.534942673846 0.000000000000 1.007825032230 H -1.918287294134 -0.070714327288 0.877121496922 1.007825032230 H -1.918287294134 -0.070714327288 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33942 B = 0.28277 C = 0.16355 [cm^-1] Rotational constants: A = 10175.43287 B = 8477.31480 C = 4903.23021 [MHz] Nuclear repulsion = 119.192553636146997 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1733 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3648137566E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35181322015131 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82383144867447 -4.72018e-01 1.28472e-02 DIIS @DF-UKS iter 2: -192.88069732379284 -5.68659e-02 1.24556e-02 DIIS @DF-UKS iter 3: -193.04234548803220 -1.61648e-01 2.78458e-03 DIIS @DF-UKS iter 4: -193.05162946526235 -9.28398e-03 5.12572e-04 DIIS @DF-UKS iter 5: -193.05207079405375 -4.41329e-04 8.78028e-05 DIIS @DF-UKS iter 6: -193.05208961040387 -1.88164e-05 2.84492e-05 DIIS @DF-UKS iter 7: -193.05209193474218 -2.32434e-06 7.42944e-06 DIIS @DF-UKS iter 8: -193.05209211196109 -1.77219e-07 1.20227e-06 DIIS @DF-UKS iter 9: -193.05209211589596 -3.93487e-09 2.41457e-07 DIIS @DF-UKS iter 10: -193.05209211601419 -1.18234e-10 8.50752e-08 DIIS @DF-UKS iter 11: -193.05209211602812 -1.39266e-11 1.32762e-08 DIIS @DF-UKS iter 12: -193.05209211602875 -6.25278e-13 2.36963e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.552713679E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.552713679E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322467 2Ap -10.448938 3Ap -10.349850 4Ap -10.349714 5Ap -1.182854 6Ap -0.901634 7Ap -0.842282 8Ap -0.649965 9Ap -0.575235 1App -0.574372 10Ap -0.563761 2App -0.513695 11Ap -0.498602 12Ap -0.484732 3App -0.443699 13Ap -0.352041 Alpha Virtual: 4App 0.067009 14Ap 0.101225 15Ap 0.149419 16Ap 0.170313 5App 0.171479 17Ap 0.184840 6App 0.185342 18Ap 0.257585 19Ap 0.322750 20Ap 0.338213 7App 0.396357 21Ap 0.408002 8App 0.415651 22Ap 0.437319 23Ap 0.546722 9App 0.557068 24Ap 0.574635 25Ap 0.624460 26Ap 0.642618 10App 0.658053 11App 0.660736 27Ap 0.664770 28Ap 0.677896 29Ap 0.717711 30Ap 0.730022 31Ap 0.790590 32Ap 0.895411 33Ap 0.938427 12App 1.006021 34Ap 1.021889 35Ap 1.147147 36Ap 1.613358 37Ap 2.260136 13App 2.260804 14App 2.293130 38Ap 2.296496 39Ap 2.309709 40Ap 2.333486 15App 2.670859 41Ap 2.794177 42Ap 2.871851 43Ap 2.964688 44Ap 2.968136 16App 2.971622 45Ap 3.081240 17App 3.089255 46Ap 3.244639 18App 4.996631 47Ap 5.068672 48Ap 5.085233 49Ap 23.614587 50Ap 23.831144 51Ap 23.856103 52Ap 50.421834 Beta Occupied: 1Ap -19.322467 2Ap -10.448938 3Ap -10.349850 4Ap -10.349714 5Ap -1.182854 6Ap -0.901634 7Ap -0.842282 8Ap -0.649965 9Ap -0.575235 1App -0.574372 10Ap -0.563761 2App -0.513695 11Ap -0.498602 12Ap -0.484732 3App -0.443699 13Ap -0.352041 Beta Virtual: 4App 0.067009 14Ap 0.101225 15Ap 0.149419 16Ap 0.170313 5App 0.171479 17Ap 0.184840 6App 0.185342 18Ap 0.257585 19Ap 0.322750 20Ap 0.338213 7App 0.396357 21Ap 0.408002 8App 0.415651 22Ap 0.437319 23Ap 0.546722 9App 0.557068 24Ap 0.574635 25Ap 0.624460 26Ap 0.642618 10App 0.658053 11App 0.660736 27Ap 0.664770 28Ap 0.677896 29Ap 0.717711 30Ap 0.730022 31Ap 0.790590 32Ap 0.895411 33Ap 0.938427 12App 1.006021 34Ap 1.021889 35Ap 1.147147 36Ap 1.613358 37Ap 2.260136 13App 2.260804 14App 2.293130 38Ap 2.296496 39Ap 2.309709 40Ap 2.333486 15App 2.670859 41Ap 2.794177 42Ap 2.871851 43Ap 2.964688 44Ap 2.968136 16App 2.971622 45Ap 3.081240 17App 3.089255 46Ap 3.244639 18App 4.996631 47Ap 5.068672 48Ap 5.085233 49Ap 23.614587 50Ap 23.831144 51Ap 23.856103 52Ap 50.421834 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209211602875 => Energetics <= Nuclear Repulsion Energy = 119.1925536361469966 One-Electron Energy = -496.5610725767492113 Two-Electron Energy = 203.1845539123668516 DFT Exchange-Correlation Energy = -18.9949122890483615 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267852012549741 Total Energy = -193.0520921160287457 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6960 Y: 3.6750 Z: 0.0000 Dipole Moment: [e a0] X: -0.2659 Y: -1.2041 Z: 0.0000 Total: 1.2331 Dipole Moment: [D] X: -0.6758 Y: -3.0604 Z: 0.0000 Total: 3.1341 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:25:44 2021 Module time: user time = 324.29 seconds = 5.40 minutes system time = 1.61 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 7154.70 seconds = 119.24 minutes system time = 35.74 seconds = 0.60 minutes total time = 1946 seconds = 32.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 23 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.073305891981 -1.565468036808 0.878325435704 1.007825032230 H 1.073305891981 -1.565468036808 -0.878325435704 1.007825032230 H -1.432521436654 -1.534544906097 0.000000000000 1.007825032230 H -1.919874483496 -0.070075938583 0.877121496922 1.007825032230 H -1.919874483496 -0.070075938583 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33941 B = 0.28261 C = 0.16350 [cm^-1] Rotational constants: A = 10175.19615 B = 8472.55276 C = 4901.58181 [MHz] Nuclear repulsion = 119.172823522709720 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3682646596E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35044223168353 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82387399020763 -4.73432e-01 1.28444e-02 DIIS @DF-UKS iter 2: -192.88069142253147 -5.68174e-02 1.24554e-02 DIIS @DF-UKS iter 3: -193.04236184957898 -1.61670e-01 2.78315e-03 DIIS @DF-UKS iter 4: -193.05163770165228 -9.27585e-03 5.12879e-04 DIIS @DF-UKS iter 5: -193.05207970530608 -4.42004e-04 8.75871e-05 DIIS @DF-UKS iter 6: -193.05209848894214 -1.87836e-05 2.84585e-05 DIIS @DF-UKS iter 7: -193.05210081222344 -2.32328e-06 7.44068e-06 DIIS @DF-UKS iter 8: -193.05210098994235 -1.77719e-07 1.20542e-06 DIIS @DF-UKS iter 9: -193.05210099388518 -3.94283e-09 2.53107e-07 DIIS @DF-UKS iter 10: -193.05210099401137 -1.26192e-10 8.85512e-08 DIIS @DF-UKS iter 11: -193.05210099402666 -1.52909e-11 1.29900e-08 DIIS @DF-UKS iter 12: -193.05210099402711 -4.54747e-13 2.36866e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.197442311E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.197442311E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322536 2Ap -10.449045 3Ap -10.349983 4Ap -10.349751 5Ap -1.182900 6Ap -0.901460 7Ap -0.842184 8Ap -0.650173 9Ap -0.575399 1App -0.574106 10Ap -0.563627 2App -0.513374 11Ap -0.498657 12Ap -0.484579 3App -0.443649 13Ap -0.352148 Alpha Virtual: 4App 0.066837 14Ap 0.101238 15Ap 0.149271 16Ap 0.170323 5App 0.171517 17Ap 0.184826 6App 0.185349 18Ap 0.257639 19Ap 0.322628 20Ap 0.338376 7App 0.396660 21Ap 0.408317 8App 0.415258 22Ap 0.437194 23Ap 0.546713 9App 0.557186 24Ap 0.574670 25Ap 0.624211 26Ap 0.642503 10App 0.657745 11App 0.660629 27Ap 0.664847 28Ap 0.677851 29Ap 0.717559 30Ap 0.730001 31Ap 0.790503 32Ap 0.895555 33Ap 0.938436 12App 1.006045 34Ap 1.021792 35Ap 1.147131 36Ap 1.613375 37Ap 2.260116 13App 2.260868 14App 2.293327 38Ap 2.296243 39Ap 2.309791 40Ap 2.333220 15App 2.670709 41Ap 2.794477 42Ap 2.871993 43Ap 2.965090 44Ap 2.968335 16App 2.971546 45Ap 3.081264 17App 3.088633 46Ap 3.243959 18App 4.996588 47Ap 5.068617 48Ap 5.085209 49Ap 23.614431 50Ap 23.830763 51Ap 23.855986 52Ap 50.421789 Beta Occupied: 1Ap -19.322536 2Ap -10.449045 3Ap -10.349983 4Ap -10.349751 5Ap -1.182900 6Ap -0.901460 7Ap -0.842184 8Ap -0.650173 9Ap -0.575399 1App -0.574106 10Ap -0.563627 2App -0.513374 11Ap -0.498657 12Ap -0.484579 3App -0.443649 13Ap -0.352148 Beta Virtual: 4App 0.066837 14Ap 0.101238 15Ap 0.149271 16Ap 0.170323 5App 0.171517 17Ap 0.184826 6App 0.185349 18Ap 0.257639 19Ap 0.322628 20Ap 0.338376 7App 0.396660 21Ap 0.408317 8App 0.415258 22Ap 0.437194 23Ap 0.546713 9App 0.557186 24Ap 0.574670 25Ap 0.624211 26Ap 0.642503 10App 0.657745 11App 0.660629 27Ap 0.664847 28Ap 0.677851 29Ap 0.717559 30Ap 0.730001 31Ap 0.790503 32Ap 0.895555 33Ap 0.938436 12App 1.006045 34Ap 1.021792 35Ap 1.147131 36Ap 1.613375 37Ap 2.260116 13App 2.260868 14App 2.293327 38Ap 2.296243 39Ap 2.309791 40Ap 2.333220 15App 2.670709 41Ap 2.794477 42Ap 2.871993 43Ap 2.965090 44Ap 2.968335 16App 2.971546 45Ap 3.081264 17App 3.088633 46Ap 3.243959 18App 4.996588 47Ap 5.068617 48Ap 5.085209 49Ap 23.614431 50Ap 23.830763 51Ap 23.855986 52Ap 50.421789 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05210099402711 => Energetics <= Nuclear Repulsion Energy = 119.1728235227097201 One-Electron Energy = -496.5226305900351349 Two-Electron Energy = 203.1650734598508450 DFT Exchange-Correlation Energy = -18.9941536881836441 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267863016311043 Total Energy = -193.0521009940270858 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6962 Y: 3.6746 Z: 0.0000 Dipole Moment: [e a0] X: -0.2657 Y: -1.2044 Z: 0.0000 Total: 1.2334 Dipole Moment: [D] X: -0.6752 Y: -3.0614 Z: 0.0000 Total: 3.1350 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:27:12 2021 Module time: user time = 324.17 seconds = 5.40 minutes system time = 1.50 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 7478.91 seconds = 124.65 minutes system time = 37.24 seconds = 0.62 minutes total time = 2034 seconds = 33.90 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 24 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565593276896 0.878325435704 1.007825032230 H 1.071934885514 -1.565593276896 -0.878325435704 1.007825032230 H -1.429475370020 -1.533751310485 0.000000000000 1.007825032230 H -1.920026510346 -0.070347496300 0.877121496922 1.007825032230 H -1.920026510346 -0.070347496300 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33942 B = 0.28267 C = 0.16352 [cm^-1] Rotational constants: A = 10175.67604 B = 8474.36873 C = 4902.30093 [MHz] Nuclear repulsion = 119.180539630784210 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223354 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3678196589E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35099395656346 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82384593617905 -4.72852e-01 1.28455e-02 DIIS @DF-UKS iter 2: -192.88064472640326 -5.67988e-02 1.24574e-02 DIIS @DF-UKS iter 3: -193.04235261861731 -1.61708e-01 2.78369e-03 DIIS @DF-UKS iter 4: -193.05163252242994 -9.27990e-03 5.12823e-04 DIIS @DF-UKS iter 5: -193.05207445338146 -4.41931e-04 8.76938e-05 DIIS @DF-UKS iter 6: -193.05209326571094 -1.88123e-05 2.84691e-05 DIIS @DF-UKS iter 7: -193.05209559179627 -2.32609e-06 7.43843e-06 DIIS @DF-UKS iter 8: -193.05209576944179 -1.77646e-07 1.20306e-06 DIIS @DF-UKS iter 9: -193.05209577338314 -3.94135e-09 2.39381e-07 DIIS @DF-UKS iter 10: -193.05209577350024 -1.17097e-10 8.43652e-08 DIIS @DF-UKS iter 11: -193.05209577351354 -1.33014e-11 1.33277e-08 DIIS @DF-UKS iter 12: -193.05209577351434 -7.95808e-13 2.37361e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.842170943E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.842170943E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322476 2Ap -10.448977 3Ap -10.349898 4Ap -10.349819 5Ap -1.182852 6Ap -0.901557 7Ap -0.842195 8Ap -0.650060 9Ap -0.575330 1App -0.574104 10Ap -0.563803 2App -0.513348 11Ap -0.498661 12Ap -0.484805 3App -0.443613 13Ap -0.352078 Alpha Virtual: 4App 0.066880 14Ap 0.101224 15Ap 0.149295 16Ap 0.170383 5App 0.171457 17Ap 0.184869 6App 0.185341 18Ap 0.257613 19Ap 0.322806 20Ap 0.338311 7App 0.396423 21Ap 0.408155 8App 0.415350 22Ap 0.437366 23Ap 0.546984 9App 0.557163 24Ap 0.574508 25Ap 0.624212 26Ap 0.642274 10App 0.657735 11App 0.660572 27Ap 0.664922 28Ap 0.677969 29Ap 0.717638 30Ap 0.730023 31Ap 0.790482 32Ap 0.895657 33Ap 0.938433 12App 1.006063 34Ap 1.021688 35Ap 1.147155 36Ap 1.613217 37Ap 2.260092 13App 2.260864 14App 2.293269 38Ap 2.296189 39Ap 2.309640 40Ap 2.333469 15App 2.670747 41Ap 2.794182 42Ap 2.872104 43Ap 2.964902 44Ap 2.968259 16App 2.971394 45Ap 3.081094 17App 3.088650 46Ap 3.244785 18App 4.996632 47Ap 5.068673 48Ap 5.085246 49Ap 23.614465 50Ap 23.830841 51Ap 23.856069 52Ap 50.421793 Beta Occupied: 1Ap -19.322476 2Ap -10.448977 3Ap -10.349898 4Ap -10.349819 5Ap -1.182852 6Ap -0.901557 7Ap -0.842195 8Ap -0.650060 9Ap -0.575330 1App -0.574104 10Ap -0.563803 2App -0.513348 11Ap -0.498661 12Ap -0.484805 3App -0.443613 13Ap -0.352078 Beta Virtual: 4App 0.066880 14Ap 0.101224 15Ap 0.149295 16Ap 0.170383 5App 0.171457 17Ap 0.184869 6App 0.185341 18Ap 0.257613 19Ap 0.322806 20Ap 0.338311 7App 0.396423 21Ap 0.408155 8App 0.415350 22Ap 0.437366 23Ap 0.546984 9App 0.557163 24Ap 0.574508 25Ap 0.624212 26Ap 0.642274 10App 0.657735 11App 0.660572 27Ap 0.664922 28Ap 0.677969 29Ap 0.717638 30Ap 0.730023 31Ap 0.790482 32Ap 0.895657 33Ap 0.938433 12App 1.006063 34Ap 1.021688 35Ap 1.147155 36Ap 1.613217 37Ap 2.260092 13App 2.260864 14App 2.293269 38Ap 2.296189 39Ap 2.309640 40Ap 2.333469 15App 2.670747 41Ap 2.794182 42Ap 2.872104 43Ap 2.964902 44Ap 2.968259 16App 2.971394 45Ap 3.081094 17App 3.088650 46Ap 3.244785 18App 4.996632 47Ap 5.068673 48Ap 5.085246 49Ap 23.614465 50Ap 23.830841 51Ap 23.856069 52Ap 50.421793 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209577351434 => Energetics <= Nuclear Repulsion Energy = 119.1805396307842102 One-Electron Energy = -496.5378955993541013 Two-Electron Energy = 203.1728646532442326 DFT Exchange-Correlation Energy = -18.9943897620946593 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267853039059662 Total Energy = -193.0520957735143668 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6746 Z: 0.0000 Dipole Moment: [e a0] X: -0.2657 Y: -1.2045 Z: 0.0000 Total: 1.2334 Dipole Moment: [D] X: -0.6755 Y: -3.0614 Z: 0.0000 Total: 3.1351 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:28:39 2021 Module time: user time = 324.01 seconds = 5.40 minutes system time = 1.66 seconds = 0.03 minutes total time = 87 seconds = 1.45 minutes Total time: user time = 7802.96 seconds = 130.05 minutes system time = 38.90 seconds = 0.65 minutes total time = 2121 seconds = 35.35 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 25 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.564505524140 0.878325435704 1.007825032230 H 1.071934885514 -1.564505524140 -0.878325435704 1.007825032230 H -1.433257856144 -1.535736269457 0.000000000000 1.007825032230 H -1.918135267284 -0.070442769570 0.877121496922 1.007825032230 H -1.918135267284 -0.070442769570 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33940 B = 0.28271 C = 0.16353 [cm^-1] Rotational constants: A = 10174.95287 B = 8475.49767 C = 4902.51082 [MHz] Nuclear repulsion = 119.184848028468323 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3652585471E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35126026746383 -1.92351e+02 0.00000e+00 @DF-UKS iter 1: -192.82385757214678 -4.72597e-01 1.28461e-02 DIIS @DF-UKS iter 2: -192.88074268558142 -5.68851e-02 1.24537e-02 DIIS @DF-UKS iter 3: -193.04235329413137 -1.61611e-01 2.78404e-03 DIIS @DF-UKS iter 4: -193.05163323982293 -9.27995e-03 5.12629e-04 DIIS @DF-UKS iter 5: -193.05207464295381 -4.41403e-04 8.76960e-05 DIIS @DF-UKS iter 6: -193.05209343061387 -1.87877e-05 2.84389e-05 DIIS @DF-UKS iter 7: -193.05209575217765 -2.32156e-06 7.43170e-06 DIIS @DF-UKS iter 8: -193.05209592947330 -1.77296e-07 1.20471e-06 DIIS @DF-UKS iter 9: -193.05209593341010 -3.93680e-09 2.55415e-07 DIIS @DF-UKS iter 10: -193.05209593353771 -1.27613e-10 8.90539e-08 DIIS @DF-UKS iter 11: -193.05209593355329 -1.55751e-11 1.29527e-08 DIIS @DF-UKS iter 12: -193.05209593355374 -4.54747e-13 2.36486e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 0.000000000E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 0.000000000E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322527 2Ap -10.449005 3Ap -10.349934 4Ap -10.349646 5Ap -1.182902 6Ap -0.901538 7Ap -0.842270 8Ap -0.650077 9Ap -0.575304 1App -0.574374 10Ap -0.563586 2App -0.513721 11Ap -0.498599 12Ap -0.484506 3App -0.443735 13Ap -0.352112 Alpha Virtual: 4App 0.066966 14Ap 0.101238 15Ap 0.149394 16Ap 0.170252 5App 0.171539 17Ap 0.184798 6App 0.185350 18Ap 0.257610 19Ap 0.322571 20Ap 0.338278 7App 0.396596 21Ap 0.408164 8App 0.415558 22Ap 0.437147 23Ap 0.546449 9App 0.557091 24Ap 0.574796 25Ap 0.624459 26Ap 0.642849 10App 0.658064 11App 0.660792 27Ap 0.664692 28Ap 0.677781 29Ap 0.717633 30Ap 0.730001 31Ap 0.790611 32Ap 0.895309 33Ap 0.938429 12App 1.006003 34Ap 1.021994 35Ap 1.147124 36Ap 1.613517 37Ap 2.260160 13App 2.260808 14App 2.293189 38Ap 2.296548 39Ap 2.309863 40Ap 2.333239 15App 2.670821 41Ap 2.794470 42Ap 2.871741 43Ap 2.964876 44Ap 2.968208 16App 2.971775 45Ap 3.081411 17App 3.089239 46Ap 3.243813 18App 4.996587 47Ap 5.068616 48Ap 5.085195 49Ap 23.614554 50Ap 23.831067 51Ap 23.856021 52Ap 50.421830 Beta Occupied: 1Ap -19.322527 2Ap -10.449005 3Ap -10.349934 4Ap -10.349646 5Ap -1.182902 6Ap -0.901538 7Ap -0.842270 8Ap -0.650077 9Ap -0.575304 1App -0.574374 10Ap -0.563586 2App -0.513721 11Ap -0.498599 12Ap -0.484506 3App -0.443735 13Ap -0.352112 Beta Virtual: 4App 0.066966 14Ap 0.101238 15Ap 0.149394 16Ap 0.170252 5App 0.171539 17Ap 0.184798 6App 0.185350 18Ap 0.257610 19Ap 0.322571 20Ap 0.338278 7App 0.396596 21Ap 0.408164 8App 0.415558 22Ap 0.437147 23Ap 0.546449 9App 0.557091 24Ap 0.574796 25Ap 0.624459 26Ap 0.642849 10App 0.658064 11App 0.660792 27Ap 0.664692 28Ap 0.677781 29Ap 0.717633 30Ap 0.730001 31Ap 0.790611 32Ap 0.895309 33Ap 0.938429 12App 1.006003 34Ap 1.021994 35Ap 1.147124 36Ap 1.613517 37Ap 2.260160 13App 2.260808 14App 2.293189 38Ap 2.296548 39Ap 2.309863 40Ap 2.333239 15App 2.670821 41Ap 2.794470 42Ap 2.871741 43Ap 2.964876 44Ap 2.968208 16App 2.971775 45Ap 3.081411 17App 3.089239 46Ap 3.243813 18App 4.996587 47Ap 5.068616 48Ap 5.085195 49Ap 23.614554 50Ap 23.831067 51Ap 23.856021 52Ap 50.421830 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209593355374 => Energetics <= Nuclear Repulsion Energy = 119.1848480284683234 One-Electron Energy = -496.5458250206669391 Two-Electron Energy = 203.1767719901060048 DFT Exchange-Correlation Energy = -18.9946771354558912 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267862039947470 Total Energy = -193.0520959335537725 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6750 Z: 0.0000 Dipole Moment: [e a0] X: -0.2658 Y: -1.2040 Z: 0.0000 Total: 1.2330 Dipole Moment: [D] X: -0.6756 Y: -3.0604 Z: 0.0000 Total: 3.1340 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:30:08 2021 Module time: user time = 324.64 seconds = 5.41 minutes system time = 1.58 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 8127.64 seconds = 135.46 minutes system time = 40.49 seconds = 0.67 minutes total time = 2210 seconds = 36.83 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 26 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.876461789072 1.007825032230 H 1.071934885514 -1.565049400518 -0.876461789072 1.007825032230 H -1.431366613082 -1.534743789971 0.000000000000 1.007825032230 H -1.919080888815 -0.070395132935 0.877121496922 1.007825032230 H -1.919080888815 -0.070395132935 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33946 B = 0.28272 C = 0.16353 [cm^-1] Rotational constants: A = 10176.66510 B = 8475.87107 C = 4902.40621 [MHz] Nuclear repulsion = 119.193765218070766 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3660492475E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35215646602364 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82377351962441 -4.71617e-01 1.28498e-02 DIIS @DF-UKS iter 2: -192.88078346251575 -5.70099e-02 1.24526e-02 DIIS @DF-UKS iter 3: -193.04234232077499 -1.61559e-01 2.78522e-03 DIIS @DF-UKS iter 4: -193.05162876334674 -9.28644e-03 5.12647e-04 DIIS @DF-UKS iter 5: -193.05207010933850 -4.41346e-04 8.77399e-05 DIIS @DF-UKS iter 6: -193.05208891477315 -1.88054e-05 2.84486e-05 DIIS @DF-UKS iter 7: -193.05209123894264 -2.32417e-06 7.43407e-06 DIIS @DF-UKS iter 8: -193.05209141635368 -1.77411e-07 1.20933e-06 DIIS @DF-UKS iter 9: -193.05209142028571 -3.93203e-09 2.77488e-07 DIIS @DF-UKS iter 10: -193.05209142043037 -1.44667e-10 9.23947e-08 DIIS @DF-UKS iter 11: -193.05209142044748 -1.71099e-11 1.26111e-08 DIIS @DF-UKS iter 12: -193.05209142044816 -6.82121e-13 2.36346e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -6.394884622E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -6.394884622E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322486 2Ap -10.448980 3Ap -10.349917 4Ap -10.349418 5Ap -1.182861 6Ap -0.901631 7Ap -0.842342 8Ap -0.650153 9Ap -0.575465 1App -0.574268 10Ap -0.563706 2App -0.513602 11Ap -0.498701 12Ap -0.484701 3App -0.443682 13Ap -0.352091 Alpha Virtual: 4App 0.066967 14Ap 0.101275 15Ap 0.149406 16Ap 0.170316 5App 0.171648 17Ap 0.184901 6App 0.185347 18Ap 0.257609 19Ap 0.322776 20Ap 0.338381 7App 0.396521 21Ap 0.408143 8App 0.415514 22Ap 0.437383 23Ap 0.546757 9App 0.557186 24Ap 0.575009 25Ap 0.624688 26Ap 0.642893 10App 0.657983 11App 0.661090 27Ap 0.664812 28Ap 0.677984 29Ap 0.717736 30Ap 0.730046 31Ap 0.790554 32Ap 0.895483 33Ap 0.938409 12App 1.006054 34Ap 1.021697 35Ap 1.147108 36Ap 1.613470 37Ap 2.260152 13App 2.260990 14App 2.293335 38Ap 2.296370 39Ap 2.309956 40Ap 2.333665 15App 2.670780 41Ap 2.794350 42Ap 2.871959 43Ap 2.965176 44Ap 2.968246 16App 2.971511 45Ap 3.081463 17App 3.088954 46Ap 3.244580 18App 4.996625 47Ap 5.068676 48Ap 5.085246 49Ap 23.614705 50Ap 23.831123 51Ap 23.856210 52Ap 50.421846 Beta Occupied: 1Ap -19.322486 2Ap -10.448980 3Ap -10.349917 4Ap -10.349418 5Ap -1.182861 6Ap -0.901631 7Ap -0.842342 8Ap -0.650153 9Ap -0.575465 1App -0.574268 10Ap -0.563706 2App -0.513602 11Ap -0.498701 12Ap -0.484701 3App -0.443682 13Ap -0.352091 Beta Virtual: 4App 0.066967 14Ap 0.101275 15Ap 0.149406 16Ap 0.170316 5App 0.171648 17Ap 0.184901 6App 0.185347 18Ap 0.257609 19Ap 0.322776 20Ap 0.338381 7App 0.396521 21Ap 0.408143 8App 0.415514 22Ap 0.437383 23Ap 0.546757 9App 0.557186 24Ap 0.575009 25Ap 0.624688 26Ap 0.642893 10App 0.657983 11App 0.661090 27Ap 0.664812 28Ap 0.677984 29Ap 0.717736 30Ap 0.730046 31Ap 0.790554 32Ap 0.895483 33Ap 0.938409 12App 1.006054 34Ap 1.021697 35Ap 1.147108 36Ap 1.613470 37Ap 2.260152 13App 2.260990 14App 2.293335 38Ap 2.296370 39Ap 2.309956 40Ap 2.333665 15App 2.670780 41Ap 2.794350 42Ap 2.871959 43Ap 2.965176 44Ap 2.968246 16App 2.971511 45Ap 3.081463 17App 3.088954 46Ap 3.244580 18App 4.996625 47Ap 5.068676 48Ap 5.085246 49Ap 23.614705 50Ap 23.831123 51Ap 23.856210 52Ap 50.421846 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209142044816 => Energetics <= Nuclear Repulsion Energy = 119.1937652180707659 One-Electron Energy = -496.5628874004941053 Two-Electron Energy = 203.1856277444203727 DFT Exchange-Correlation Energy = -18.9953853176172842 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267883351721111 Total Energy = -193.0520914204481358 UHF NO Occupations: HONO-2 : 3App 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6960 Y: 3.6741 Z: 0.0000 Dipole Moment: [e a0] X: -0.2659 Y: -1.2050 Z: 0.0000 Total: 1.2340 Dipole Moment: [D] X: -0.6757 Y: -3.0628 Z: 0.0000 Total: 3.1365 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:31:36 2021 Module time: user time = 324.13 seconds = 5.40 minutes system time = 1.55 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 8451.81 seconds = 140.86 minutes system time = 42.05 seconds = 0.70 minutes total time = 2298 seconds = 38.30 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 27 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.880189082336 1.007825032230 H 1.071934885514 -1.565049400518 -0.880189082336 1.007825032230 H -1.431366613082 -1.534743789971 0.000000000000 1.007825032230 H -1.919080888815 -0.070395132935 0.877121496922 1.007825032230 H -1.919080888815 -0.070395132935 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33937 B = 0.28266 C = 0.16353 [cm^-1] Rotational constants: A = 10173.96131 B = 8473.99543 C = 4902.40621 [MHz] Nuclear repulsion = 119.171637423070081 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3670309124E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35009566882530 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82392604126306 -4.73830e-01 1.28419e-02 DIIS @DF-UKS iter 2: -192.88060061570206 -5.66746e-02 1.24584e-02 DIIS @DF-UKS iter 3: -193.04236037601447 -1.61760e-01 2.78252e-03 DIIS @DF-UKS iter 4: -193.05163380974955 -9.27343e-03 5.12806e-04 DIIS @DF-UKS iter 5: -193.05207579846694 -4.41989e-04 8.76517e-05 DIIS @DF-UKS iter 6: -193.05209459335799 -1.87949e-05 2.84599e-05 DIIS @DF-UKS iter 7: -193.05209691691368 -2.32356e-06 7.43625e-06 DIIS @DF-UKS iter 8: -193.05209709444171 -1.77528e-07 1.19991e-06 DIIS @DF-UKS iter 9: -193.05209709838778 -3.94607e-09 2.20892e-07 DIIS @DF-UKS iter 10: -193.05209709849476 -1.06979e-10 7.41804e-08 DIIS @DF-UKS iter 11: -193.05209709850521 -1.04592e-11 1.41506e-08 DIIS @DF-UKS iter 12: -193.05209709850567 -4.54747e-13 2.38169e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.664535259E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.664535259E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322517 2Ap -10.449002 3Ap -10.350048 4Ap -10.349913 5Ap -1.182893 6Ap -0.901464 7Ap -0.842124 8Ap -0.649985 9Ap -0.575170 1App -0.574209 10Ap -0.563682 2App -0.513466 11Ap -0.498559 12Ap -0.484610 3App -0.443666 13Ap -0.352098 Alpha Virtual: 4App 0.066879 14Ap 0.101187 15Ap 0.149283 16Ap 0.170319 5App 0.171348 17Ap 0.184764 6App 0.185343 18Ap 0.257615 19Ap 0.322601 20Ap 0.338209 7App 0.396498 21Ap 0.408175 8App 0.415395 22Ap 0.437129 23Ap 0.546678 9App 0.557068 24Ap 0.574291 25Ap 0.623976 26Ap 0.642240 10App 0.657791 11App 0.660300 27Ap 0.664805 28Ap 0.677767 29Ap 0.717536 30Ap 0.729977 31Ap 0.790538 32Ap 0.895483 33Ap 0.938454 12App 1.006012 34Ap 1.021984 35Ap 1.147170 36Ap 1.613265 37Ap 2.260100 13App 2.260679 14App 2.293122 38Ap 2.296370 39Ap 2.309550 40Ap 2.333055 15App 2.670789 41Ap 2.794303 42Ap 2.871886 43Ap 2.964602 44Ap 2.968221 16App 2.971650 45Ap 3.081041 17App 3.088926 46Ap 3.244020 18App 4.996594 47Ap 5.068613 48Ap 5.085195 49Ap 23.614315 50Ap 23.830784 51Ap 23.855883 52Ap 50.421778 Beta Occupied: 1Ap -19.322517 2Ap -10.449002 3Ap -10.350048 4Ap -10.349913 5Ap -1.182893 6Ap -0.901464 7Ap -0.842124 8Ap -0.649985 9Ap -0.575170 1App -0.574209 10Ap -0.563682 2App -0.513466 11Ap -0.498559 12Ap -0.484610 3App -0.443666 13Ap -0.352098 Beta Virtual: 4App 0.066879 14Ap 0.101187 15Ap 0.149283 16Ap 0.170319 5App 0.171348 17Ap 0.184764 6App 0.185343 18Ap 0.257615 19Ap 0.322601 20Ap 0.338209 7App 0.396498 21Ap 0.408175 8App 0.415395 22Ap 0.437129 23Ap 0.546678 9App 0.557068 24Ap 0.574291 25Ap 0.623976 26Ap 0.642240 10App 0.657791 11App 0.660300 27Ap 0.664805 28Ap 0.677767 29Ap 0.717536 30Ap 0.729977 31Ap 0.790538 32Ap 0.895483 33Ap 0.938454 12App 1.006012 34Ap 1.021984 35Ap 1.147170 36Ap 1.613265 37Ap 2.260100 13App 2.260679 14App 2.293122 38Ap 2.296370 39Ap 2.309550 40Ap 2.333055 15App 2.670789 41Ap 2.794303 42Ap 2.871886 43Ap 2.964602 44Ap 2.968221 16App 2.971650 45Ap 3.081041 17App 3.088926 46Ap 3.244020 18App 4.996594 47Ap 5.068613 48Ap 5.085195 49Ap 23.614315 50Ap 23.830784 51Ap 23.855883 52Ap 50.421778 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209709850567 => Energetics <= Nuclear Repulsion Energy = 119.1716374230700808 One-Electron Energy = -496.5208553994820022 Two-Electron Energy = 203.1640211035812911 DFT Exchange-Correlation Energy = -18.9936834039849209 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267831783099282 Total Energy = -193.0520970985056408 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6962 Y: 3.6756 Z: 0.0000 Dipole Moment: [e a0] X: -0.2657 Y: -1.2035 Z: 0.0000 Total: 1.2325 Dipole Moment: [D] X: -0.6754 Y: -3.0590 Z: 0.0000 Total: 3.1326 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:33:04 2021 Module time: user time = 323.98 seconds = 5.40 minutes system time = 1.50 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 8775.83 seconds = 146.26 minutes system time = 43.55 seconds = 0.73 minutes total time = 2386 seconds = 39.77 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 28 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.878325435704 1.007825032230 H 1.071934885514 -1.565049400518 -0.878325435704 1.007825032230 H -1.432046616220 -1.532702099310 0.000000000000 1.007825032230 H -1.918740887246 -0.071415978266 0.877121496922 1.007825032230 H -1.918740887246 -0.071415978266 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33945 B = 0.28270 C = 0.16354 [cm^-1] Rotational constants: A = 10176.34500 B = 8475.16980 C = 4902.72427 [MHz] Nuclear repulsion = 119.193445875620768 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3669554818E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35208681951445 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82374603520157 -4.71659e-01 1.28503e-02 DIIS @DF-UKS iter 2: -192.88075556431289 -5.70095e-02 1.24535e-02 DIIS @DF-UKS iter 3: -193.04234055281017 -1.61585e-01 2.78546e-03 DIIS @DF-UKS iter 4: -193.05162847406712 -9.28792e-03 5.12651e-04 DIIS @DF-UKS iter 5: -193.05206981391984 -4.41340e-04 8.77249e-05 DIIS @DF-UKS iter 6: -193.05208861221342 -1.87983e-05 2.84404e-05 DIIS @DF-UKS iter 7: -193.05209093463088 -2.32242e-06 7.43207e-06 DIIS @DF-UKS iter 8: -193.05209111193841 -1.77308e-07 1.19791e-06 DIIS @DF-UKS iter 9: -193.05209111587374 -3.93533e-09 2.18895e-07 DIIS @DF-UKS iter 10: -193.05209111597912 -1.05388e-10 7.26559e-08 DIIS @DF-UKS iter 11: -193.05209111598924 -1.01181e-11 1.42177e-08 DIIS @DF-UKS iter 12: -193.05209111598970 -4.54747e-13 2.37860e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 0.000000000E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 0.000000000E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322491 2Ap -10.448977 3Ap -10.349727 4Ap -10.349589 5Ap -1.182861 6Ap -0.901615 7Ap -0.842341 8Ap -0.650150 9Ap -0.575438 1App -0.574298 10Ap -0.563693 2App -0.513643 11Ap -0.498692 12Ap -0.484657 3App -0.443705 13Ap -0.352087 Alpha Virtual: 4App 0.066955 14Ap 0.101269 15Ap 0.149387 16Ap 0.170473 5App 0.171519 17Ap 0.184887 6App 0.185357 18Ap 0.257644 19Ap 0.322684 20Ap 0.338397 7App 0.396521 21Ap 0.408165 8App 0.415729 22Ap 0.437238 23Ap 0.547059 9App 0.557133 24Ap 0.574702 25Ap 0.624595 26Ap 0.642765 10App 0.658115 11App 0.660714 27Ap 0.665212 28Ap 0.678146 29Ap 0.717681 30Ap 0.730093 31Ap 0.790529 32Ap 0.895440 33Ap 0.938442 12App 1.006049 34Ap 1.021856 35Ap 1.147155 36Ap 1.613446 37Ap 2.260390 13App 2.260882 14App 2.293242 38Ap 2.296604 39Ap 2.309768 40Ap 2.333610 15App 2.670814 41Ap 2.794181 42Ap 2.871926 43Ap 2.964938 44Ap 2.968421 16App 2.971805 45Ap 3.081350 17App 3.089204 46Ap 3.244447 18App 4.996622 47Ap 5.068664 48Ap 5.085237 49Ap 23.614701 50Ap 23.831266 51Ap 23.856131 52Ap 50.421842 Beta Occupied: 1Ap -19.322491 2Ap -10.448977 3Ap -10.349727 4Ap -10.349589 5Ap -1.182861 6Ap -0.901615 7Ap -0.842341 8Ap -0.650150 9Ap -0.575438 1App -0.574298 10Ap -0.563693 2App -0.513643 11Ap -0.498692 12Ap -0.484657 3App -0.443705 13Ap -0.352087 Beta Virtual: 4App 0.066955 14Ap 0.101269 15Ap 0.149387 16Ap 0.170473 5App 0.171519 17Ap 0.184887 6App 0.185357 18Ap 0.257644 19Ap 0.322684 20Ap 0.338397 7App 0.396521 21Ap 0.408165 8App 0.415729 22Ap 0.437238 23Ap 0.547059 9App 0.557133 24Ap 0.574702 25Ap 0.624595 26Ap 0.642765 10App 0.658115 11App 0.660714 27Ap 0.665212 28Ap 0.678146 29Ap 0.717681 30Ap 0.730093 31Ap 0.790529 32Ap 0.895440 33Ap 0.938442 12App 1.006049 34Ap 1.021856 35Ap 1.147155 36Ap 1.613446 37Ap 2.260390 13App 2.260882 14App 2.293242 38Ap 2.296604 39Ap 2.309768 40Ap 2.333610 15App 2.670814 41Ap 2.794181 42Ap 2.871926 43Ap 2.964938 44Ap 2.968421 16App 2.971805 45Ap 3.081350 17App 3.089204 46Ap 3.244447 18App 4.996622 47Ap 5.068664 48Ap 5.085237 49Ap 23.614701 50Ap 23.831266 51Ap 23.856131 52Ap 50.421842 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209111598970 => Energetics <= Nuclear Repulsion Energy = 119.1934458756207675 One-Electron Energy = -496.5623194163260905 Two-Electron Energy = 203.1853998212071986 DFT Exchange-Correlation Energy = -18.9954061047500424 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267887082584067 Total Energy = -193.0520911159897253 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6959 Y: 3.6740 Z: 0.0000 Dipole Moment: [e a0] X: -0.2660 Y: -1.2051 Z: 0.0000 Total: 1.2341 Dipole Moment: [D] X: -0.6761 Y: -3.0630 Z: 0.0000 Total: 3.1367 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:34:32 2021 Module time: user time = 324.21 seconds = 5.40 minutes system time = 1.54 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 9100.08 seconds = 151.67 minutes system time = 45.09 seconds = 0.75 minutes total time = 2474 seconds = 41.23 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 29 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.878325435704 1.007825032230 H 1.071934885514 -1.565049400518 -0.878325435704 1.007825032230 H -1.430686609944 -1.536785480632 0.000000000000 1.007825032230 H -1.919420890384 -0.069374287605 0.877121496922 1.007825032230 H -1.919420890384 -0.069374287605 -0.877121496922 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33938 B = 0.28269 C = 0.16352 [cm^-1] Rotational constants: A = 10174.28231 B = 8474.69778 C = 4902.08752 [MHz] Nuclear repulsion = 119.171958224630984 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3661226748E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35016509358888 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82395328296064 -4.73788e-01 1.28413e-02 DIIS @DF-UKS iter 2: -192.88062833459344 -5.66751e-02 1.24575e-02 DIIS @DF-UKS iter 3: -193.04236190868090 -1.61734e-01 2.78228e-03 DIIS @DF-UKS iter 4: -193.05163387375705 -9.27197e-03 5.12802e-04 DIIS @DF-UKS iter 5: -193.05207586886962 -4.41995e-04 8.76669e-05 DIIS @DF-UKS iter 6: -193.05209467098524 -1.88021e-05 2.84684e-05 DIIS @DF-UKS iter 7: -193.05209699632167 -2.32534e-06 7.43833e-06 DIIS @DF-UKS iter 8: -193.05209717395411 -1.77632e-07 1.21173e-06 DIIS @DF-UKS iter 9: -193.05209717789717 -3.94306e-09 2.80954e-07 DIIS @DF-UKS iter 10: -193.05209717804507 -1.47907e-10 9.28304e-08 DIIS @DF-UKS iter 11: -193.05209717806230 -1.72236e-11 1.26144e-08 DIIS @DF-UKS iter 12: -193.05209717806292 -6.25278e-13 2.36778e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322513 2Ap -10.449005 3Ap -10.350242 4Ap -10.349739 5Ap -1.182893 6Ap -0.901480 7Ap -0.842125 8Ap -0.649988 9Ap -0.575196 1App -0.574180 10Ap -0.563694 2App -0.513426 11Ap -0.498567 12Ap -0.484653 3App -0.443643 13Ap -0.352102 Alpha Virtual: 4App 0.066891 14Ap 0.101193 15Ap 0.149302 16Ap 0.170162 5App 0.171477 17Ap 0.184780 6App 0.185334 18Ap 0.257579 19Ap 0.322694 20Ap 0.338191 7App 0.396497 21Ap 0.408154 8App 0.415182 22Ap 0.437274 23Ap 0.546370 9App 0.557121 24Ap 0.574604 25Ap 0.624073 26Ap 0.642361 10App 0.657681 11App 0.660654 27Ap 0.664398 28Ap 0.677617 29Ap 0.717589 30Ap 0.729930 31Ap 0.790564 32Ap 0.895526 33Ap 0.938421 12App 1.006017 34Ap 1.021826 35Ap 1.147123 36Ap 1.613288 37Ap 2.259866 13App 2.260790 14App 2.293216 38Ap 2.296136 39Ap 2.309734 40Ap 2.333107 15App 2.670754 41Ap 2.794469 42Ap 2.871918 43Ap 2.964835 44Ap 2.968050 16App 2.971363 45Ap 3.081149 17App 3.088686 46Ap 3.244144 18App 4.996597 47Ap 5.068625 48Ap 5.085204 49Ap 23.614319 50Ap 23.830642 51Ap 23.855961 52Ap 50.421782 Beta Occupied: 1Ap -19.322513 2Ap -10.449005 3Ap -10.350242 4Ap -10.349739 5Ap -1.182893 6Ap -0.901480 7Ap -0.842125 8Ap -0.649988 9Ap -0.575196 1App -0.574180 10Ap -0.563694 2App -0.513426 11Ap -0.498567 12Ap -0.484653 3App -0.443643 13Ap -0.352102 Beta Virtual: 4App 0.066891 14Ap 0.101193 15Ap 0.149302 16Ap 0.170162 5App 0.171477 17Ap 0.184780 6App 0.185334 18Ap 0.257579 19Ap 0.322694 20Ap 0.338191 7App 0.396497 21Ap 0.408154 8App 0.415182 22Ap 0.437274 23Ap 0.546370 9App 0.557121 24Ap 0.574604 25Ap 0.624073 26Ap 0.642361 10App 0.657681 11App 0.660654 27Ap 0.664398 28Ap 0.677617 29Ap 0.717589 30Ap 0.729930 31Ap 0.790564 32Ap 0.895526 33Ap 0.938421 12App 1.006017 34Ap 1.021826 35Ap 1.147123 36Ap 1.613288 37Ap 2.259866 13App 2.260790 14App 2.293216 38Ap 2.296136 39Ap 2.309734 40Ap 2.333107 15App 2.670754 41Ap 2.794469 42Ap 2.871918 43Ap 2.964835 44Ap 2.968050 16App 2.971363 45Ap 3.081149 17App 3.088686 46Ap 3.244144 18App 4.996597 47Ap 5.068625 48Ap 5.085204 49Ap 23.614319 50Ap 23.830642 51Ap 23.855961 52Ap 50.421782 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209717806292 => Energetics <= Nuclear Repulsion Energy = 119.1719582246309841 One-Electron Energy = -496.5214257760521832 Two-Electron Energy = 203.1642503215624629 DFT Exchange-Correlation Energy = -18.9936627530494313 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267828048452181 Total Energy = -193.0520971780629225 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6963 Y: 3.6756 Z: 0.0000 Dipole Moment: [e a0] X: -0.2656 Y: -1.2034 Z: 0.0000 Total: 1.2324 Dipole Moment: [D] X: -0.6750 Y: -3.0589 Z: 0.0000 Total: 3.1325 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:36:00 2021 Module time: user time = 324.12 seconds = 5.40 minutes system time = 1.52 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 9424.24 seconds = 157.07 minutes system time = 46.61 seconds = 0.78 minutes total time = 2562 seconds = 42.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 30 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.878325435704 1.007825032230 H 1.071934885514 -1.565049400518 -0.878325435704 1.007825032230 H -1.431366613082 -1.534743789971 0.000000000000 1.007825032230 H -1.919080888815 -0.070395132935 0.875257850290 1.007825032230 H -1.919080888815 -0.070395132935 -0.875257850290 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33946 B = 0.28272 C = 0.16353 [cm^-1] Rotational constants: A = 10176.66324 B = 8475.86979 C = 4902.40621 [MHz] Nuclear repulsion = 119.193819105445996 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3635848628E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35213792034472 -1.92352e+02 0.00000e+00 @DF-UKS iter 1: -192.82376340862538 -4.71625e-01 1.28498e-02 DIIS @DF-UKS iter 2: -192.88076277250013 -5.69994e-02 1.24532e-02 DIIS @DF-UKS iter 3: -193.04234157375384 -1.61579e-01 2.78550e-03 DIIS @DF-UKS iter 4: -193.05162942371084 -9.28785e-03 5.12553e-04 DIIS @DF-UKS iter 5: -193.05207066453778 -4.41241e-04 8.77051e-05 DIIS @DF-UKS iter 6: -193.05208945799302 -1.87935e-05 2.84404e-05 DIIS @DF-UKS iter 7: -193.05209178003537 -2.32204e-06 7.43151e-06 DIIS @DF-UKS iter 8: -193.05209195735080 -1.77315e-07 1.19743e-06 DIIS @DF-UKS iter 9: -193.05209196128499 -3.93419e-09 2.20974e-07 DIIS @DF-UKS iter 10: -193.05209196139185 -1.06866e-10 7.39137e-08 DIIS @DF-UKS iter 11: -193.05209196140214 -1.02887e-11 1.41708e-08 DIIS @DF-UKS iter 12: -193.05209196140288 -7.38964e-13 2.37908e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 8.881784197E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 8.881784197E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322497 2Ap -10.448983 3Ap -10.349722 4Ap -10.349604 5Ap -1.182874 6Ap -0.901592 7Ap -0.842376 8Ap -0.650177 9Ap -0.575309 1App -0.574266 10Ap -0.563800 2App -0.513597 11Ap -0.498644 12Ap -0.484805 3App -0.443693 13Ap -0.352090 Alpha Virtual: 4App 0.066972 14Ap 0.101293 15Ap 0.149399 16Ap 0.170342 5App 0.171514 17Ap 0.184853 6App 0.185493 18Ap 0.257629 19Ap 0.322754 20Ap 0.338295 7App 0.396508 21Ap 0.408366 8App 0.415511 22Ap 0.437314 23Ap 0.546878 9App 0.557167 24Ap 0.574694 25Ap 0.624879 26Ap 0.642812 10App 0.658314 11App 0.660783 27Ap 0.664958 28Ap 0.677990 29Ap 0.717676 30Ap 0.730057 31Ap 0.790625 32Ap 0.895391 33Ap 0.938456 12App 1.006059 34Ap 1.021765 35Ap 1.147147 36Ap 1.613300 37Ap 2.260109 13App 2.260941 14App 2.293424 38Ap 2.296931 39Ap 2.309748 40Ap 2.333351 15App 2.670789 41Ap 2.794376 42Ap 2.872065 43Ap 2.964909 44Ap 2.968475 16App 2.971455 45Ap 3.081377 17App 3.088956 46Ap 3.244568 18App 4.996630 47Ap 5.068659 48Ap 5.085218 49Ap 23.614707 50Ap 23.831240 51Ap 23.856122 52Ap 50.421805 Beta Occupied: 1Ap -19.322497 2Ap -10.448983 3Ap -10.349722 4Ap -10.349604 5Ap -1.182874 6Ap -0.901592 7Ap -0.842376 8Ap -0.650177 9Ap -0.575309 1App -0.574266 10Ap -0.563800 2App -0.513597 11Ap -0.498644 12Ap -0.484805 3App -0.443693 13Ap -0.352090 Beta Virtual: 4App 0.066972 14Ap 0.101293 15Ap 0.149399 16Ap 0.170342 5App 0.171514 17Ap 0.184853 6App 0.185493 18Ap 0.257629 19Ap 0.322754 20Ap 0.338295 7App 0.396508 21Ap 0.408366 8App 0.415511 22Ap 0.437314 23Ap 0.546878 9App 0.557167 24Ap 0.574694 25Ap 0.624879 26Ap 0.642812 10App 0.658314 11App 0.660783 27Ap 0.664958 28Ap 0.677990 29Ap 0.717676 30Ap 0.730057 31Ap 0.790625 32Ap 0.895391 33Ap 0.938456 12App 1.006059 34Ap 1.021765 35Ap 1.147147 36Ap 1.613300 37Ap 2.260109 13App 2.260941 14App 2.293424 38Ap 2.296931 39Ap 2.309748 40Ap 2.333351 15App 2.670789 41Ap 2.794376 42Ap 2.872065 43Ap 2.964909 44Ap 2.968475 16App 2.971455 45Ap 3.081377 17App 3.088956 46Ap 3.244568 18App 4.996630 47Ap 5.068659 48Ap 5.085218 49Ap 23.614707 50Ap 23.831240 51Ap 23.856122 52Ap 50.421805 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209196140288 => Energetics <= Nuclear Repulsion Energy = 119.1938191054459963 One-Electron Energy = -496.5629480376811102 Two-Electron Energy = 203.1856375901513729 DFT Exchange-Correlation Energy = -18.9953888779360547 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267882586169061 Total Energy = -193.0520919614029083 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 4App 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6955 Y: 3.6752 Z: 0.0000 Dipole Moment: [e a0] X: -0.2664 Y: -1.2039 Z: 0.0000 Total: 1.2330 Dipole Moment: [D] X: -0.6771 Y: -3.0600 Z: 0.0000 Total: 3.1340 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:37:28 2021 Module time: user time = 324.10 seconds = 5.40 minutes system time = 1.53 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 9748.38 seconds = 162.47 minutes system time = 48.14 seconds = 0.80 minutes total time = 2650 seconds = 44.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 31 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.393852143065 -0.448182806807 0.000000000000 12.000000000000 C 0.020706814644 0.080666281277 0.000000000000 12.000000000000 O 0.237599947165 1.294682757373 0.000000000000 15.994914619570 C 1.142719351301 -0.920517959929 0.000000000000 12.000000000000 H 2.098417670142 -0.405516072883 0.000000000000 1.007825032230 H 1.071934885514 -1.565049400518 0.878325435704 1.007825032230 H 1.071934885514 -1.565049400518 -0.878325435704 1.007825032230 H -1.431366613082 -1.534743789971 0.000000000000 1.007825032230 H -1.919080888815 -0.070395132935 0.878985143554 1.007825032230 H -1.919080888815 -0.070395132935 -0.878985143554 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33937 B = 0.28266 C = 0.16353 [cm^-1] Rotational constants: A = 10173.96316 B = 8473.99672 C = 4902.40621 [MHz] Nuclear repulsion = 119.171583648838990 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.880 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3694619092E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -192.35011417370038 -1.92350e+02 0.00000e+00 @DF-UKS iter 1: -192.82393607853294 -4.73822e-01 1.28418e-02 DIIS @DF-UKS iter 2: -192.88062128630156 -5.66852e-02 1.24579e-02 DIIS @DF-UKS iter 3: -193.04236106942994 -1.61740e-01 2.78224e-03 DIIS @DF-UKS iter 4: -193.05163309685310 -9.27203e-03 5.12900e-04 DIIS @DF-UKS iter 5: -193.05207519072798 -4.42094e-04 8.76866e-05 DIIS @DF-UKS iter 6: -193.05209399763476 -1.88069e-05 2.84683e-05 DIIS @DF-UKS iter 7: -193.05209632333458 -2.32570e-06 7.43884e-06 DIIS @DF-UKS iter 8: -193.05209650095827 -1.77624e-07 1.21198e-06 DIIS @DF-UKS iter 9: -193.05209650490235 -3.94408e-09 2.78400e-07 DIIS @DF-UKS iter 10: -193.05209650504776 -1.45405e-10 9.25187e-08 DIIS @DF-UKS iter 11: -193.05209650506509 -1.73372e-11 1.25940e-08 DIIS @DF-UKS iter 12: -193.05209650506572 -6.25278e-13 2.36624e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.842170943E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.842170943E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322507 2Ap -10.448999 3Ap -10.350227 4Ap -10.349744 5Ap -1.182881 6Ap -0.901503 7Ap -0.842090 8Ap -0.649962 9Ap -0.575324 1App -0.574211 10Ap -0.563588 2App -0.513471 11Ap -0.498616 12Ap -0.484506 3App -0.443655 13Ap -0.352099 Alpha Virtual: 4App 0.066874 14Ap 0.101169 15Ap 0.149289 16Ap 0.170293 5App 0.171482 17Ap 0.184814 6App 0.185198 18Ap 0.257594 19Ap 0.322623 20Ap 0.338294 7App 0.396510 21Ap 0.407952 8App 0.415398 22Ap 0.437199 23Ap 0.546554 9App 0.557088 24Ap 0.574612 25Ap 0.623780 26Ap 0.642319 10App 0.657463 11App 0.660604 27Ap 0.664664 28Ap 0.677763 29Ap 0.717594 30Ap 0.729967 31Ap 0.790468 32Ap 0.895574 33Ap 0.938407 12App 1.006007 34Ap 1.021916 35Ap 1.147132 36Ap 1.613434 37Ap 2.260141 13App 2.260729 14App 2.293033 38Ap 2.295828 39Ap 2.309753 40Ap 2.333356 15App 2.670779 41Ap 2.794277 42Ap 2.871778 43Ap 2.964872 44Ap 2.967990 16App 2.971705 45Ap 3.081127 17App 3.088925 46Ap 3.244031 18App 4.996590 47Ap 5.068631 48Ap 5.085223 49Ap 23.614312 50Ap 23.830669 51Ap 23.855969 52Ap 50.421818 Beta Occupied: 1Ap -19.322507 2Ap -10.448999 3Ap -10.350227 4Ap -10.349744 5Ap -1.182881 6Ap -0.901503 7Ap -0.842090 8Ap -0.649962 9Ap -0.575324 1App -0.574211 10Ap -0.563588 2App -0.513471 11Ap -0.498616 12Ap -0.484506 3App -0.443655 13Ap -0.352099 Beta Virtual: 4App 0.066874 14Ap 0.101169 15Ap 0.149289 16Ap 0.170293 5App 0.171482 17Ap 0.184814 6App 0.185198 18Ap 0.257594 19Ap 0.322623 20Ap 0.338294 7App 0.396510 21Ap 0.407952 8App 0.415398 22Ap 0.437199 23Ap 0.546554 9App 0.557088 24Ap 0.574612 25Ap 0.623780 26Ap 0.642319 10App 0.657463 11App 0.660604 27Ap 0.664664 28Ap 0.677763 29Ap 0.717594 30Ap 0.729967 31Ap 0.790468 32Ap 0.895574 33Ap 0.938407 12App 1.006007 34Ap 1.021916 35Ap 1.147132 36Ap 1.613434 37Ap 2.260141 13App 2.260729 14App 2.293033 38Ap 2.295828 39Ap 2.309753 40Ap 2.333356 15App 2.670779 41Ap 2.794277 42Ap 2.871778 43Ap 2.964872 44Ap 2.967990 16App 2.971705 45Ap 3.081127 17App 3.088925 46Ap 3.244031 18App 4.996590 47Ap 5.068631 48Ap 5.085223 49Ap 23.614312 50Ap 23.830669 51Ap 23.855969 52Ap 50.421818 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05209650506572 => Energetics <= Nuclear Repulsion Energy = 119.1715836488389897 One-Electron Energy = -496.5207953838727803 Two-Electron Energy = 203.1640118472343204 DFT Exchange-Correlation Energy = -18.9936798720746651 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267832548083923 Total Energy = -193.0520965050657480 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8791 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6745 Z: 0.0000 Dipole Moment: [e a0] X: -0.2651 Y: -1.2046 Z: 0.0000 Total: 1.2334 Dipole Moment: [D] X: -0.6739 Y: -3.0618 Z: 0.0000 Total: 3.1351 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:38:56 2021 Module time: user time = 324.18 seconds = 5.40 minutes system time = 1.52 seconds = 0.03 minutes total time = 88 seconds = 1.47 minutes Total time: user time = 10072.60 seconds = 167.88 minutes system time = 49.67 seconds = 0.83 minutes total time = 2738 seconds = 45.63 minutes ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Computing gradient from energies. Using 3-point formula. Energy without displacement: -193.0520974621 Check energies below for precision! Forces are for mass-weighted, symmetry-adapted cartesians (in au). Coord Energy(-1) Energy(+1) Force 0 -193.0520961189 -193.0520974894 -0.0001370494 1 -193.0520962102 -193.0520964614 -0.0000251201 2 -193.0520981028 -193.0520954845 0.0002618250 3 -193.0521022603 -193.0520899864 0.0012273916 4 -193.0520960587 -193.0520976230 -0.0001564339 5 -193.0520902519 -193.0521030932 -0.0012841346 6 -193.0520957750 -193.0520958492 -0.0000074153 7 -193.0520941867 -193.0520969193 -0.0002732625 8 -193.0520914695 -193.0520969140 -0.0005444540 9 -193.0520937315 -193.0520975337 -0.0003802133 10 -193.0520921160 -193.0521009940 -0.0008877998 11 -193.0520957735 -193.0520959336 -0.0000160039 12 -193.0520914204 -193.0520970985 -0.0005678058 13 -193.0520911160 -193.0520971781 -0.0006062073 14 -193.0520919614 -193.0520965051 -0.0004543663 ------------------------------------------------------------- ## New Matrix (Symmetry 0) ## Irrep: 1 Size: 10 x 3 1 2 3 1 -0.00041655901774 -0.00010447843093 0.00000000000000 2 0.00088865694685 0.00363279019417 0.00000000000000 3 -0.00096805163104 -0.00527798259131 0.00000000000000 4 0.00030170420441 0.00036094793032 0.00000000000000 5 -0.00044884162215 -0.00015703572391 0.00000000000000 6 -0.00032489029307 0.00047583776965 -0.00040306710798 7 -0.00032489029307 0.00047583776965 0.00040306710798 8 0.00038326219499 0.00070587685533 0.00000000000000 9 0.00045480475540 -0.00005589688649 -0.00032254006565 10 0.00045480475540 -0.00005589688649 0.00032254006565 ----------------------------------------- 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 4 5 6 7 8 9 10 ---Fragment 1 Bond Connectivity--- 1 : 2 8 9 10 2 : 1 3 4 3 : 2 4 : 2 5 6 7 5 : 4 6 : 4 7 : 4 8 : 1 9 : 1 10 : 1 ---Fragment 1 Geometry and Gradient--- C -2.6339988098 -0.8469427590 0.0000000000 C 0.0391302086 0.1524371792 0.0000000000 O 0.4489988276 2.4465958308 0.0000000000 C 2.1594266122 -1.7395268378 0.0000000000 H 3.9654346934 -0.7663143172 0.0000000000 H 2.0256633579 -2.9575147398 1.6597945225 H 2.0256633579 -2.9575147398 -1.6597945225 H -2.7048908838 -2.9002454358 0.0000000000 H -3.6265372925 -0.1330275218 1.6575194079 H -3.6265372925 -0.1330275218 -1.6575194079 -0.0004165590 -0.0001044784 0.0000000000 0.0008886569 0.0036327902 0.0000000000 -0.0009680516 -0.0052779826 0.0000000000 0.0003017042 0.0003609479 0.0000000000 -0.0004488416 -0.0001570357 0.0000000000 -0.0003248903 0.0004758378 -0.0004030671 -0.0003248903 0.0004758378 0.0004030671 0.0003832622 0.0007058769 0.0000000000 0.0004548048 -0.0000558969 -0.0003225401 0.0004548048 -0.0000558969 0.0003225401 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.853836 1.510185 R(1,8) = 2.054526 1.087208 R(1,9) = 2.059655 1.089922 R(1,10) = 2.059655 1.089922 R(2,3) = 2.330484 1.233239 R(2,4) = 2.841687 1.503756 R(4,5) = 2.051538 1.085627 R(4,6) = 2.063081 1.091736 R(4,7) = 2.063081 1.091736 B(1,2,3) = 2.105361 120.628283 B(1,2,4) = 2.055270 117.758280 B(2,1,8) = 1.963081 112.476235 B(2,1,9) = 1.907100 109.268758 B(2,1,10) = 1.907100 109.268758 B(2,4,5) = 1.918780 109.937998 B(2,4,6) = 1.922701 110.162676 B(2,4,7) = 1.922701 110.162676 B(3,2,4) = 2.122555 121.613437 B(5,4,6) = 1.914673 109.702680 B(5,4,7) = 1.914673 109.702680 B(6,4,7) = 1.869741 107.128246 B(8,1,9) = 1.906872 109.255696 B(8,1,10) = 1.906872 109.255696 B(9,1,10) = 1.870528 107.173375 D(1,2,4,5) = 3.141593 180.000000 D(1,2,4,6) = -1.029504 -58.986243 D(1,2,4,7) = 1.029504 58.986243 D(3,2,1,8) = 3.141593 180.000000 D(3,2,1,9) = -1.020774 -58.486034 D(3,2,1,10) = 1.020774 58.486034 D(3,2,4,5) = 0.000000 0.000000 D(3,2,4,6) = 2.112088 121.013757 D(3,2,4,7) = -2.112088 -121.013757 D(4,2,1,8) = 0.000000 0.000000 D(4,2,1,9) = 2.120819 121.513966 D(4,2,1,10) = -2.120819 -121.513966 Current energy : -193.0520974621 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 0.01203 Projected energy change by RFO approximation: -0.0000703468 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.510185 0.008175 0.001676 1.511860 2 R(1,8) = 1.087208 0.005921 0.001086 1.088294 3 R(1,9) = 1.089922 0.004104 0.000758 1.090680 4 R(1,10) = 1.089922 0.004104 0.000758 1.090680 5 R(2,3) = 1.233239 0.044209 0.003164 1.236403 6 R(2,4) = 1.503756 0.011238 0.002256 1.506012 7 R(4,5) = 1.085627 0.003869 0.000704 1.086331 8 R(4,6) = 1.091736 0.004813 0.000899 1.092634 9 R(4,7) = 1.091736 0.004813 0.000899 1.092634 10 B(1,2,3) = 120.628283 0.000007 0.022253 120.650536 11 B(1,2,4) = 117.758280 -0.000010 -0.031379 117.726901 12 B(2,1,8) = 112.476235 0.000031 0.152405 112.628639 13 B(2,1,9) = 109.268758 0.000017 0.078457 109.347215 14 B(2,1,10) = 109.268758 0.000017 0.078457 109.347215 15 B(2,4,5) = 109.937998 -0.000010 -0.075436 109.862562 16 B(2,4,6) = 110.162676 0.000037 0.189584 110.352260 17 B(2,4,7) = 110.162676 0.000037 0.189584 110.352260 18 B(3,2,4) = 121.613437 0.000003 0.009126 121.622562 19 B(5,4,6) = 109.702680 -0.000021 -0.125355 109.577325 20 B(5,4,7) = 109.702680 -0.000021 -0.125355 109.577325 21 B(6,4,7) = 107.128246 -0.000024 -0.054703 107.073543 22 B(8,1,9) = 109.255696 -0.000024 -0.106539 109.149157 23 B(8,1,10) = 109.255696 -0.000024 -0.106539 109.149157 24 B(9,1,10) = 107.173375 -0.000020 -0.109555 107.063820 25 D(1,2,4,5) = 180.000000 -0.000000 0.000000 180.000000 26 D(1,2,4,6) = -58.986243 -0.000002 -0.082918 -59.069161 27 D(1,2,4,7) = 58.986243 0.000002 0.082918 59.069161 28 D(3,2,1,8) = 180.000000 0.000000 0.000000 180.000000 29 D(3,2,1,9) = -58.486034 0.000000 0.021125 -58.464909 30 D(3,2,1,10) = 58.486034 -0.000000 -0.021125 58.464909 31 D(3,2,4,5) = 0.000000 0.000000 0.000000 0.000000 32 D(3,2,4,6) = 121.013757 -0.000002 -0.082918 120.930839 33 D(3,2,4,7) = -121.013757 0.000002 0.082918 -120.930839 34 D(4,2,1,8) = 0.000000 0.000000 0.000000 0.000000 35 D(4,2,1,9) = 121.513966 0.000000 0.021125 121.535091 36 D(4,2,1,10) = -121.513966 -0.000000 -0.021125 -121.535091 --------------------------------------------------------------------------- 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 -193.05209746 -1.93e+02 5.37e-03 9.85e-04 o 5.98e-03 2.00e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3954169573 -0.4477015342 0.0000000000 C 0.0207113574 0.0817347002 0.0000000000 O 0.2386332889 1.2987811070 0.0000000000 C 1.1438584353 -0.9215667774 0.0000000000 H 2.0997795937 -0.4054955891 0.0000000000 H 1.0764686100 -1.5674204824 0.8787385638 H 1.0764686100 -1.5674204824 -0.8787385638 H -1.4358615775 -1.5352441755 0.0000000000 H -1.9223541680 -0.0700837017 0.8771120663 H -1.9223541680 -0.0700837017 -0.8771120663 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.395604017832 -0.448854635546 0.000000000000 C 0.020524302481 0.080581600931 0.000000000000 O 0.238446234788 1.297628012540 0.000000000000 C 1.143671384779 -0.922719880564 0.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 H 1.076281559163 -1.568573588148 0.878738567283 H 1.076281559163 -1.568573588148 -0.878738567283 H -1.436048638126 -1.536397281046 0.000000000000 H -1.922541230565 -0.071236801572 0.877112069729 H -1.922541230565 -0.071236801572 -0.877112069729 gradient() will perform gradient computation by finite difference of analytic energies. ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Using finite-differences of energies to determine gradients. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 10. Number of symmetric SALCs is 15. Translations projected? 1. Rotations projected? 1. Number of geometries (including reference) is 31. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.878738567283 1.007825032230 H 1.076281559163 -1.568573588148 -0.878738567283 1.007825032230 H -1.436048638126 -1.536397281046 0.000000000000 1.007825032230 H -1.922541230565 -0.071236801572 0.877112069729 1.007825032230 H -1.922541230565 -0.071236801572 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33802 B = 0.28194 C = 0.16295 [cm^-1] Rotational constants: A = 10133.50464 B = 8452.31105 C = 4885.26686 [MHz] Nuclear repulsion = 118.987756853916721 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4107624785E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.04728004260858 -1.93047e+02 2.01518e-04 @DF-UKS iter 1: -193.05212380698561 -4.84376e-03 2.29445e-05 DIIS @DF-UKS iter 2: -193.05212451562727 -7.08642e-07 1.20259e-05 DIIS @DF-UKS iter 3: -193.05212471889774 -2.03270e-07 2.28179e-06 DIIS @DF-UKS iter 4: -193.05212472802987 -9.13212e-09 9.51107e-07 DIIS @DF-UKS iter 5: -193.05212472889372 -8.63849e-10 5.76255e-07 DIIS @DF-UKS iter 6: -193.05212472930481 -4.11092e-10 1.04399e-07 DIIS @DF-UKS iter 7: -193.05212472932180 -1.69962e-11 1.66651e-08 DIIS @DF-UKS iter 8: -193.05212472932271 -9.09495e-13 3.07751e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.842170943E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.842170943E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322897 2Ap -10.449827 3Ap -10.350500 4Ap -10.350315 5Ap -1.181123 6Ap -0.900989 7Ap -0.841884 8Ap -0.650483 9Ap -0.574843 1App -0.573437 10Ap -0.563294 2App -0.513302 11Ap -0.498365 12Ap -0.484337 3App -0.443155 13Ap -0.352396 Alpha Virtual: 4App 0.065888 14Ap 0.101136 15Ap 0.149034 16Ap 0.170166 5App 0.171442 17Ap 0.184625 6App 0.185191 18Ap 0.256941 19Ap 0.321994 20Ap 0.337868 7App 0.396822 21Ap 0.408297 8App 0.414841 22Ap 0.436441 23Ap 0.546023 9App 0.557564 24Ap 0.573369 25Ap 0.623489 26Ap 0.642172 10App 0.657586 11App 0.660377 27Ap 0.664312 28Ap 0.676941 29Ap 0.715126 30Ap 0.729228 31Ap 0.790228 32Ap 0.895299 33Ap 0.938443 12App 1.005762 34Ap 1.021707 35Ap 1.146283 36Ap 1.612289 37Ap 2.259780 13App 2.260836 14App 2.293371 38Ap 2.296018 39Ap 2.309507 40Ap 2.332497 15App 2.670211 41Ap 2.797063 42Ap 2.873415 43Ap 2.962733 44Ap 2.966914 16App 2.971622 45Ap 3.080338 17App 3.087588 46Ap 3.241445 18App 4.996189 47Ap 5.066318 48Ap 5.084136 49Ap 23.613585 50Ap 23.829607 51Ap 23.853344 52Ap 50.420856 Beta Occupied: 1Ap -19.322897 2Ap -10.449827 3Ap -10.350500 4Ap -10.350315 5Ap -1.181123 6Ap -0.900989 7Ap -0.841884 8Ap -0.650483 9Ap -0.574843 1App -0.573437 10Ap -0.563294 2App -0.513302 11Ap -0.498365 12Ap -0.484337 3App -0.443155 13Ap -0.352396 Beta Virtual: 4App 0.065888 14Ap 0.101136 15Ap 0.149034 16Ap 0.170166 5App 0.171442 17Ap 0.184625 6App 0.185191 18Ap 0.256941 19Ap 0.321994 20Ap 0.337868 7App 0.396822 21Ap 0.408297 8App 0.414841 22Ap 0.436441 23Ap 0.546023 9App 0.557564 24Ap 0.573369 25Ap 0.623489 26Ap 0.642172 10App 0.657586 11App 0.660377 27Ap 0.664312 28Ap 0.676941 29Ap 0.715126 30Ap 0.729228 31Ap 0.790228 32Ap 0.895299 33Ap 0.938443 12App 1.005762 34Ap 1.021707 35Ap 1.146283 36Ap 1.612289 37Ap 2.259780 13App 2.260836 14App 2.293371 38Ap 2.296018 39Ap 2.309507 40Ap 2.332497 15App 2.670211 41Ap 2.797063 42Ap 2.873415 43Ap 2.962733 44Ap 2.966914 16App 2.971622 45Ap 3.080338 17App 3.087588 46Ap 3.241445 18App 4.996189 47Ap 5.066318 48Ap 5.084136 49Ap 23.613585 50Ap 23.829607 51Ap 23.853344 52Ap 50.420856 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212472932271 => Energetics <= Nuclear Repulsion Energy = 118.9877568539167214 One-Electron Energy = -496.1601823961274249 Two-Electron Energy = 202.9829324737853824 DFT Exchange-Correlation Energy = -18.9894265768190778 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267949159216633 Total Energy = -193.0521247293227418 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6963 Y: 3.6808 Z: 0.0000 Dipole Moment: [e a0] X: -0.2672 Y: -1.2091 Z: 0.0000 Total: 1.2383 Dipole Moment: [D] X: -0.6792 Y: -3.0732 Z: 0.0000 Total: 3.1474 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:39:56 2021 Module time: user time = 224.60 seconds = 3.74 minutes system time = 1.20 seconds = 0.02 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 10297.41 seconds = 171.62 minutes system time = 50.88 seconds = 0.85 minutes total time = 2798 seconds = 46.63 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.396274199759 -0.448917889631 0.000000000000 12.000000000000 C 0.020700623568 0.080582531170 0.000000000000 12.000000000000 O 0.238567394700 1.297638819831 0.000000000000 15.994914619570 C 1.143893179307 -0.922668045024 0.000000000000 12.000000000000 H 2.099790951141 -0.406553528726 0.000000000000 1.007825032230 H 1.076532626239 -1.568524806972 0.878738567283 1.007825032230 H 1.076532626239 -1.568524806972 -0.878738567283 1.007825032230 H -1.435799029402 -1.536462368236 0.000000000000 1.007825032230 H -1.922358028490 -0.071323938458 0.877112069729 1.007825032230 H -1.922358028490 -0.071323938458 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33800 B = 0.28182 C = 0.16291 [cm^-1] Rotational constants: A = 10132.89763 B = 8448.61232 C = 4883.89002 [MHz] Nuclear repulsion = 118.977397060580728 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4134054447E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05232055036441 -1.93052e+02 3.51981e-05 @DF-UKS iter 1: -193.05212346571108 1.97085e-04 4.29014e-06 DIIS @DF-UKS iter 2: -193.05212349449425 -2.87832e-08 3.33860e-06 DIIS @DF-UKS iter 3: -193.05212350588954 -1.13953e-08 1.21754e-06 DIIS @DF-UKS iter 4: -193.05212350751964 -1.63010e-09 3.88710e-07 DIIS @DF-UKS iter 5: -193.05212350775344 -2.33797e-10 6.72074e-08 DIIS @DF-UKS iter 6: -193.05212350776833 -1.48930e-11 9.37077e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322927 2Ap -10.449866 3Ap -10.350452 4Ap -10.350341 5Ap -1.181132 6Ap -0.900911 7Ap -0.841886 8Ap -0.650428 9Ap -0.574773 1App -0.573445 10Ap -0.563286 2App -0.513400 11Ap -0.498370 12Ap -0.484374 3App -0.443220 13Ap -0.352370 Alpha Virtual: 4App 0.065919 14Ap 0.101143 15Ap 0.149066 16Ap 0.170193 5App 0.171440 17Ap 0.184614 6App 0.185191 18Ap 0.256807 19Ap 0.321994 20Ap 0.337817 7App 0.396825 21Ap 0.408218 8App 0.414882 22Ap 0.436304 23Ap 0.545982 9App 0.557541 24Ap 0.573276 25Ap 0.623568 26Ap 0.642239 10App 0.657755 11App 0.660380 27Ap 0.664300 28Ap 0.676893 29Ap 0.715051 30Ap 0.729204 31Ap 0.790223 32Ap 0.895257 33Ap 0.938399 12App 1.005712 34Ap 1.021680 35Ap 1.146228 36Ap 1.612171 37Ap 2.259771 13App 2.260818 14App 2.293364 38Ap 2.296146 39Ap 2.309490 40Ap 2.332502 15App 2.670206 41Ap 2.797139 42Ap 2.873746 43Ap 2.962455 44Ap 2.966199 16App 2.971779 45Ap 3.080322 17App 3.087621 46Ap 3.241305 18App 4.996141 47Ap 5.066268 48Ap 5.084072 49Ap 23.613703 50Ap 23.829554 51Ap 23.853088 52Ap 50.420789 Beta Occupied: 1Ap -19.322927 2Ap -10.449866 3Ap -10.350452 4Ap -10.350341 5Ap -1.181132 6Ap -0.900911 7Ap -0.841886 8Ap -0.650428 9Ap -0.574773 1App -0.573445 10Ap -0.563286 2App -0.513400 11Ap -0.498370 12Ap -0.484374 3App -0.443220 13Ap -0.352370 Beta Virtual: 4App 0.065919 14Ap 0.101143 15Ap 0.149066 16Ap 0.170193 5App 0.171440 17Ap 0.184614 6App 0.185191 18Ap 0.256807 19Ap 0.321994 20Ap 0.337817 7App 0.396825 21Ap 0.408218 8App 0.414882 22Ap 0.436304 23Ap 0.545982 9App 0.557541 24Ap 0.573276 25Ap 0.623568 26Ap 0.642239 10App 0.657755 11App 0.660380 27Ap 0.664300 28Ap 0.676893 29Ap 0.715051 30Ap 0.729204 31Ap 0.790223 32Ap 0.895257 33Ap 0.938399 12App 1.005712 34Ap 1.021680 35Ap 1.146228 36Ap 1.612171 37Ap 2.259771 13App 2.260818 14App 2.293364 38Ap 2.296146 39Ap 2.309490 40Ap 2.332502 15App 2.670206 41Ap 2.797139 42Ap 2.873746 43Ap 2.962455 44Ap 2.966199 16App 2.971779 45Ap 3.080322 17App 3.087621 46Ap 3.241305 18App 4.996141 47Ap 5.066268 48Ap 5.084072 49Ap 23.613703 50Ap 23.829554 51Ap 23.853088 52Ap 50.420789 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212350776833 => Energetics <= Nuclear Repulsion Energy = 118.9773970605807278 One-Electron Energy = -496.1394030246108287 Two-Electron Energy = 202.9724949295554381 DFT Exchange-Correlation Energy = -18.9894092520462721 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267967787525983 Total Energy = -193.0521235077683002 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 4App 0.0000000 LUNO+2 : 15 Ap 0.0000000 LUNO+3 : 16 Ap 0.0000000 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: -0.9623 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6959 Y: 3.6810 Z: 0.0000 Dipole Moment: [e a0] X: -0.2664 Y: -1.2089 Z: 0.0000 Total: 1.2379 Dipole Moment: [D] X: -0.6770 Y: -3.0728 Z: 0.0000 Total: 3.1465 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:40:44 2021 Module time: user time = 176.57 seconds = 2.94 minutes system time = 0.97 seconds = 0.02 minutes total time = 48 seconds = 0.80 minutes Total time: user time = 10474.03 seconds = 174.57 minutes system time = 51.85 seconds = 0.86 minutes total time = 2846 seconds = 47.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.394933835904 -0.448791381461 0.000000000000 12.000000000000 C 0.020347981394 0.080580670691 0.000000000000 12.000000000000 O 0.238325074877 1.297617205249 0.000000000000 15.994914619570 C 1.143449590251 -0.922771716103 0.000000000000 12.000000000000 H 2.099394142705 -0.406743851776 0.000000000000 1.007825032230 H 1.076030492086 -1.568622369324 0.878738567283 1.007825032230 H 1.076030492086 -1.568622369324 -0.878738567283 1.007825032230 H -1.436298246850 -1.536332193857 0.000000000000 1.007825032230 H -1.922724432640 -0.071149664687 0.877112069729 1.007825032230 H -1.922724432640 -0.071149664687 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33804 B = 0.28206 C = 0.16300 [cm^-1] Rotational constants: A = 10134.11595 B = 8456.00810 C = 4886.64382 [MHz] Nuclear repulsion = 118.998123153109844 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4081113191E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05192756362459 -1.93052e+02 3.52433e-05 @DF-UKS iter 1: -193.05212459641859 -1.97033e-04 4.28773e-06 DIIS @DF-UKS iter 2: -193.05212462534178 -2.89232e-08 3.32277e-06 DIIS @DF-UKS iter 3: -193.05212463662417 -1.12824e-08 1.21768e-06 DIIS @DF-UKS iter 4: -193.05212463825325 -1.62908e-09 3.89547e-07 DIIS @DF-UKS iter 5: -193.05212463848750 -2.34252e-10 6.73665e-08 DIIS @DF-UKS iter 6: -193.05212463850262 -1.51203e-11 9.38956e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.197442311E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.197442311E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322867 2Ap -10.449787 3Ap -10.350548 4Ap -10.350290 5Ap -1.181114 6Ap -0.901067 7Ap -0.841883 8Ap -0.650538 9Ap -0.574914 1App -0.573429 10Ap -0.563301 2App -0.513203 11Ap -0.498360 12Ap -0.484299 3App -0.443090 13Ap -0.352421 Alpha Virtual: 4App 0.065856 14Ap 0.101129 15Ap 0.149002 16Ap 0.170139 5App 0.171444 17Ap 0.184636 6App 0.185190 18Ap 0.257075 19Ap 0.321993 20Ap 0.337920 7App 0.396818 21Ap 0.408376 8App 0.414799 22Ap 0.436579 23Ap 0.546064 9App 0.557588 24Ap 0.573462 25Ap 0.623409 26Ap 0.642105 10App 0.657414 11App 0.660377 27Ap 0.664324 28Ap 0.676990 29Ap 0.715202 30Ap 0.729253 31Ap 0.790234 32Ap 0.895341 33Ap 0.938486 12App 1.005812 34Ap 1.021734 35Ap 1.146338 36Ap 1.612407 37Ap 2.259790 13App 2.260854 14App 2.293378 38Ap 2.295889 39Ap 2.309525 40Ap 2.332493 15App 2.670216 41Ap 2.796987 42Ap 2.873084 43Ap 2.962934 44Ap 2.967706 16App 2.971464 45Ap 3.080354 17App 3.087555 46Ap 3.241584 18App 4.996237 47Ap 5.066367 48Ap 5.084200 49Ap 23.613467 50Ap 23.829656 51Ap 23.853604 52Ap 50.420924 Beta Occupied: 1Ap -19.322867 2Ap -10.449787 3Ap -10.350548 4Ap -10.350290 5Ap -1.181114 6Ap -0.901067 7Ap -0.841883 8Ap -0.650538 9Ap -0.574914 1App -0.573429 10Ap -0.563301 2App -0.513203 11Ap -0.498360 12Ap -0.484299 3App -0.443090 13Ap -0.352421 Beta Virtual: 4App 0.065856 14Ap 0.101129 15Ap 0.149002 16Ap 0.170139 5App 0.171444 17Ap 0.184636 6App 0.185190 18Ap 0.257075 19Ap 0.321993 20Ap 0.337920 7App 0.396818 21Ap 0.408376 8App 0.414799 22Ap 0.436579 23Ap 0.546064 9App 0.557588 24Ap 0.573462 25Ap 0.623409 26Ap 0.642105 10App 0.657414 11App 0.660377 27Ap 0.664324 28Ap 0.676990 29Ap 0.715202 30Ap 0.729253 31Ap 0.790234 32Ap 0.895341 33Ap 0.938486 12App 1.005812 34Ap 1.021734 35Ap 1.146338 36Ap 1.612407 37Ap 2.259790 13App 2.260854 14App 2.293378 38Ap 2.295889 39Ap 2.309525 40Ap 2.332493 15App 2.670216 41Ap 2.796987 42Ap 2.873084 43Ap 2.962934 44Ap 2.967706 16App 2.971464 45Ap 3.080354 17App 3.087555 46Ap 3.241584 18App 4.996237 47Ap 5.066367 48Ap 5.084200 49Ap 23.613467 50Ap 23.829656 51Ap 23.853604 52Ap 50.420924 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212463850262 => Energetics <= Nuclear Repulsion Energy = 118.9981231531098445 One-Electron Energy = -496.1809722023448330 Two-Electron Energy = 202.9933753155256113 DFT Exchange-Correlation Energy = -18.9894439559929893 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267930511998042 Total Energy = -193.0521246385025336 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9647 Y: -4.8898 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6805 Z: 0.0000 Dipole Moment: [e a0] X: -0.2681 Y: -1.2093 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6813 Y: -3.0737 Z: 0.0000 Total: 3.1483 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:41:32 2021 Module time: user time = 176.81 seconds = 2.95 minutes system time = 0.91 seconds = 0.02 minutes total time = 48 seconds = 0.80 minutes Total time: user time = 10650.88 seconds = 177.51 minutes system time = 52.77 seconds = 0.88 minutes total time = 2894 seconds = 48.23 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.449426448445 0.000000000000 12.000000000000 C 0.020518107169 0.080789042287 0.000000000000 12.000000000000 O 0.238647156560 1.297798367920 0.000000000000 15.994914619570 C 1.143494447518 -0.922703576493 0.000000000000 12.000000000000 H 2.099503434710 -0.406795064942 0.000000000000 1.007825032230 H 1.075994710451 -1.568545815670 0.878738567283 1.007825032230 H 1.075994710451 -1.568545815670 -0.878738567283 1.007825032230 H -1.436330011071 -1.535941959956 0.000000000000 1.007825032230 H -1.922573262348 -0.070698689123 0.877112069729 1.007825032230 H -1.922573262348 -0.070698689123 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33790 B = 0.28198 C = 0.16294 [cm^-1] Rotational constants: A = 10130.07152 B = 8453.60181 C = 4884.89985 [MHz] Nuclear repulsion = 118.984307810040065 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4129103911E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05220832223313 -1.93052e+02 3.17790e-05 @DF-UKS iter 1: -193.05212309044094 8.52318e-05 5.51129e-06 DIIS @DF-UKS iter 2: -193.05212313460589 -4.41649e-08 4.51754e-06 DIIS @DF-UKS iter 3: -193.05212315229687 -1.76910e-08 1.64379e-06 DIIS @DF-UKS iter 4: -193.05212315566376 -3.36689e-09 2.55325e-07 DIIS @DF-UKS iter 5: -193.05212315581832 -1.54557e-10 7.19132e-08 DIIS @DF-UKS iter 6: -193.05212315582878 -1.04592e-11 1.34582e-08 DIIS @DF-UKS iter 7: -193.05212315582946 -6.82121e-13 4.82249e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.664535259E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.664535259E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322926 2Ap -10.449853 3Ap -10.350500 4Ap -10.350299 5Ap -1.181127 6Ap -0.901002 7Ap -0.841857 8Ap -0.650468 9Ap -0.574875 1App -0.573371 10Ap -0.563352 2App -0.513195 11Ap -0.498493 12Ap -0.484346 3App -0.443142 13Ap -0.352402 Alpha Virtual: 4App 0.065889 14Ap 0.101142 15Ap 0.149030 16Ap 0.170213 5App 0.171436 17Ap 0.184651 6App 0.185173 18Ap 0.256864 19Ap 0.321927 20Ap 0.337915 7App 0.396817 21Ap 0.408495 8App 0.414554 22Ap 0.436391 23Ap 0.545989 9App 0.557537 24Ap 0.573467 25Ap 0.623519 26Ap 0.642120 10App 0.657448 11App 0.660372 27Ap 0.664487 28Ap 0.676992 29Ap 0.715116 30Ap 0.729165 31Ap 0.790284 32Ap 0.895183 33Ap 0.938475 12App 1.005750 34Ap 1.021794 35Ap 1.146275 36Ap 1.612358 37Ap 2.259803 13App 2.260820 14App 2.293373 38Ap 2.295951 39Ap 2.309533 40Ap 2.332534 15App 2.670209 41Ap 2.797216 42Ap 2.873484 43Ap 2.962631 44Ap 2.966683 16App 2.971451 45Ap 3.080564 17App 3.087402 46Ap 3.241631 18App 4.996169 47Ap 5.066296 48Ap 5.084107 49Ap 23.613695 50Ap 23.829567 51Ap 23.853232 52Ap 50.420858 Beta Occupied: 1Ap -19.322926 2Ap -10.449853 3Ap -10.350500 4Ap -10.350299 5Ap -1.181127 6Ap -0.901002 7Ap -0.841857 8Ap -0.650468 9Ap -0.574875 1App -0.573371 10Ap -0.563352 2App -0.513195 11Ap -0.498493 12Ap -0.484346 3App -0.443142 13Ap -0.352402 Beta Virtual: 4App 0.065889 14Ap 0.101142 15Ap 0.149030 16Ap 0.170213 5App 0.171436 17Ap 0.184651 6App 0.185173 18Ap 0.256864 19Ap 0.321927 20Ap 0.337915 7App 0.396817 21Ap 0.408495 8App 0.414554 22Ap 0.436391 23Ap 0.545989 9App 0.557537 24Ap 0.573467 25Ap 0.623519 26Ap 0.642120 10App 0.657448 11App 0.660372 27Ap 0.664487 28Ap 0.676992 29Ap 0.715116 30Ap 0.729165 31Ap 0.790284 32Ap 0.895183 33Ap 0.938475 12App 1.005750 34Ap 1.021794 35Ap 1.146275 36Ap 1.612358 37Ap 2.259803 13App 2.260820 14App 2.293373 38Ap 2.295951 39Ap 2.309533 40Ap 2.332534 15App 2.670209 41Ap 2.797216 42Ap 2.873484 43Ap 2.962631 44Ap 2.966683 16App 2.971451 45Ap 3.080564 17App 3.087402 46Ap 3.241631 18App 4.996169 47Ap 5.066296 48Ap 5.084107 49Ap 23.613695 50Ap 23.829567 51Ap 23.853232 52Ap 50.420858 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212315582946 => Energetics <= Nuclear Repulsion Energy = 118.9843078100400646 One-Electron Energy = -496.1531769205762430 Two-Electron Energy = 202.9793431801389261 DFT Exchange-Correlation Energy = -18.9893924958102929 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267952703780734 Total Energy = -193.0521231558295199 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9644 Y: -4.8885 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6970 Y: 3.6793 Z: 0.0000 Dipole Moment: [e a0] X: -0.2674 Y: -1.2092 Z: 0.0000 Total: 1.2384 Dipole Moment: [D] X: -0.6798 Y: -3.0734 Z: 0.0000 Total: 3.1477 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:42:27 2021 Module time: user time = 201.07 seconds = 3.35 minutes system time = 0.95 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 10851.99 seconds = 180.87 minutes system time = 53.72 seconds = 0.90 minutes total time = 2949 seconds = 49.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448282822647 0.000000000000 12.000000000000 C 0.020530497793 0.080374159574 0.000000000000 12.000000000000 O 0.238245313016 1.297457657160 0.000000000000 15.994914619570 C 1.143848322041 -0.922736184634 0.000000000000 12.000000000000 H 2.099681659136 -0.406502315560 0.000000000000 1.007825032230 H 1.076568407875 -1.568601360626 0.878738567283 1.007825032230 H 1.076568407875 -1.568601360626 -0.878738567283 1.007825032230 H -1.435767265181 -1.536852602136 0.000000000000 1.007825032230 H -1.922509198782 -0.071774914022 0.877112069729 1.007825032230 H -1.922509198782 -0.071774914022 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33813 B = 0.28190 C = 0.16297 [cm^-1] Rotational constants: A = 10136.94253 B = 8451.01700 C = 4885.63327 [MHz] Nuclear repulsion = 118.991204223543278 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1725 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4086169960E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05203780749906 -1.93052e+02 3.17267e-05 @DF-UKS iter 1: -193.05212399476500 -8.61873e-05 5.50417e-06 DIIS @DF-UKS iter 2: -193.05212403898821 -4.42232e-08 4.50129e-06 DIIS @DF-UKS iter 3: -193.05212405652895 -1.75407e-08 1.64448e-06 DIIS @DF-UKS iter 4: -193.05212405989744 -3.36848e-09 2.55886e-07 DIIS @DF-UKS iter 5: -193.05212406005268 -1.55239e-10 7.20284e-08 DIIS @DF-UKS iter 6: -193.05212406006319 -1.05160e-11 1.34648e-08 DIIS @DF-UKS iter 7: -193.05212406006370 -5.11591e-13 4.82296e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -5.684341886E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -5.684341886E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322868 2Ap -10.449801 3Ap -10.350500 4Ap -10.350332 5Ap -1.181119 6Ap -0.900976 7Ap -0.841911 8Ap -0.650499 9Ap -0.574814 1App -0.573502 10Ap -0.563234 2App -0.513409 11Ap -0.498237 12Ap -0.484326 3App -0.443168 13Ap -0.352389 Alpha Virtual: 4App 0.065887 14Ap 0.101130 15Ap 0.149038 16Ap 0.170118 5App 0.171448 17Ap 0.184598 6App 0.185208 18Ap 0.257018 19Ap 0.322061 20Ap 0.337821 7App 0.396826 21Ap 0.408100 8App 0.415129 22Ap 0.436491 23Ap 0.546056 9App 0.557591 24Ap 0.573271 25Ap 0.623458 26Ap 0.642224 10App 0.657723 11App 0.660383 27Ap 0.664137 28Ap 0.676893 29Ap 0.715136 30Ap 0.729291 31Ap 0.790173 32Ap 0.895415 33Ap 0.938411 12App 1.005774 34Ap 1.021620 35Ap 1.146290 36Ap 1.612219 37Ap 2.259759 13App 2.260852 14App 2.293369 38Ap 2.296084 39Ap 2.309481 40Ap 2.332463 15App 2.670212 41Ap 2.796910 42Ap 2.873346 43Ap 2.962825 44Ap 2.967154 16App 2.971791 45Ap 3.080110 17App 3.087775 46Ap 3.241255 18App 4.996208 47Ap 5.066339 48Ap 5.084165 49Ap 23.613475 50Ap 23.829646 51Ap 23.853456 52Ap 50.420855 Beta Occupied: 1Ap -19.322868 2Ap -10.449801 3Ap -10.350500 4Ap -10.350332 5Ap -1.181119 6Ap -0.900976 7Ap -0.841911 8Ap -0.650499 9Ap -0.574814 1App -0.573502 10Ap -0.563234 2App -0.513409 11Ap -0.498237 12Ap -0.484326 3App -0.443168 13Ap -0.352389 Beta Virtual: 4App 0.065887 14Ap 0.101130 15Ap 0.149038 16Ap 0.170118 5App 0.171448 17Ap 0.184598 6App 0.185208 18Ap 0.257018 19Ap 0.322061 20Ap 0.337821 7App 0.396826 21Ap 0.408100 8App 0.415129 22Ap 0.436491 23Ap 0.546056 9App 0.557591 24Ap 0.573271 25Ap 0.623458 26Ap 0.642224 10App 0.657723 11App 0.660383 27Ap 0.664137 28Ap 0.676893 29Ap 0.715136 30Ap 0.729291 31Ap 0.790173 32Ap 0.895415 33Ap 0.938411 12App 1.005774 34Ap 1.021620 35Ap 1.146290 36Ap 1.612219 37Ap 2.259759 13App 2.260852 14App 2.293369 38Ap 2.296084 39Ap 2.309481 40Ap 2.332463 15App 2.670212 41Ap 2.796910 42Ap 2.873346 43Ap 2.962825 44Ap 2.967154 16App 2.971791 45Ap 3.080110 17App 3.087775 46Ap 3.241255 18App 4.996208 47Ap 5.066339 48Ap 5.084165 49Ap 23.613475 50Ap 23.829646 51Ap 23.853456 52Ap 50.420855 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212406006370 => Energetics <= Nuclear Repulsion Energy = 118.9912042235432779 One-Electron Energy = -496.1671780664938751 Two-Electron Energy = 202.9865157759453780 DFT Exchange-Correlation Energy = -18.9894605529099181 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267945598513727 Total Energy = -193.0521240600637896 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9625 Y: -4.8912 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6956 Y: 3.6822 Z: 0.0000 Dipole Moment: [e a0] X: -0.2670 Y: -1.2090 Z: 0.0000 Total: 1.2381 Dipole Moment: [D] X: -0.6786 Y: -3.0730 Z: 0.0000 Total: 3.1470 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:43:21 2021 Module time: user time = 200.68 seconds = 3.34 minutes system time = 0.97 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 11052.71 seconds = 184.21 minutes system time = 54.69 seconds = 0.91 minutes total time = 3003 seconds = 50.05 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.019867635952 0.080579723165 0.000000000000 12.000000000000 O 0.238671325219 1.297627327047 0.000000000000 15.994914619570 C 1.143908622957 -0.922715613478 0.000000000000 12.000000000000 H 2.099826961624 -0.406639193224 0.000000000000 1.007825032230 H 1.076522330871 -1.568569689759 0.878738567283 1.007825032230 H 1.076522330871 -1.568569689759 -0.878738567283 1.007825032230 H -1.435808042458 -1.536407127869 0.000000000000 1.007825032230 H -1.922308650937 -0.071249310045 0.877112069729 1.007825032230 H -1.922308650937 -0.071249310045 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33802 B = 0.28191 C = 0.16294 [cm^-1] Rotational constants: A = 10133.44535 B = 8451.31693 C = 4884.92097 [MHz] Nuclear repulsion = 118.984091521602167 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4140284566E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05200103455707 -1.93052e+02 3.80141e-05 @DF-UKS iter 1: -193.05212440838193 -1.23374e-04 5.79706e-06 DIIS @DF-UKS iter 2: -193.05212445351503 -4.51331e-08 4.54672e-06 DIIS @DF-UKS iter 3: -193.05212447653037 -2.30153e-08 1.34676e-06 DIIS @DF-UKS iter 4: -193.05212447837130 -1.84093e-09 6.68567e-07 DIIS @DF-UKS iter 5: -193.05212447897162 -6.00323e-10 8.40999e-08 DIIS @DF-UKS iter 6: -193.05212447898879 -1.71667e-11 2.53666e-08 DIIS @DF-UKS iter 7: -193.05212447899021 -1.42109e-12 5.34019e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.329070518E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.329070518E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322876 2Ap -10.449833 3Ap -10.350534 4Ap -10.350291 5Ap -1.181017 6Ap -0.900987 7Ap -0.841907 8Ap -0.650481 9Ap -0.574793 1App -0.573443 10Ap -0.563304 2App -0.513342 11Ap -0.498321 12Ap -0.484372 3App -0.443114 13Ap -0.352381 Alpha Virtual: 4App 0.065871 14Ap 0.101134 15Ap 0.149037 16Ap 0.170137 5App 0.171463 17Ap 0.184649 6App 0.185159 18Ap 0.256939 19Ap 0.321923 20Ap 0.337889 7App 0.396822 21Ap 0.408219 8App 0.414796 22Ap 0.436523 23Ap 0.546166 9App 0.557591 24Ap 0.573146 25Ap 0.623506 26Ap 0.642263 10App 0.657563 11App 0.660409 27Ap 0.664245 28Ap 0.676966 29Ap 0.715096 30Ap 0.729178 31Ap 0.790212 32Ap 0.895253 33Ap 0.938466 12App 1.005743 34Ap 1.021723 35Ap 1.146214 36Ap 1.612274 37Ap 2.259795 13App 2.260818 14App 2.293341 38Ap 2.295972 39Ap 2.309562 40Ap 2.332493 15App 2.670227 41Ap 2.797120 42Ap 2.873348 43Ap 2.962319 44Ap 2.967443 16App 2.971638 45Ap 3.080176 17App 3.087588 46Ap 3.241437 18App 4.996192 47Ap 5.066240 48Ap 5.084106 49Ap 23.613555 50Ap 23.829708 51Ap 23.853209 52Ap 50.420852 Beta Occupied: 1Ap -19.322876 2Ap -10.449833 3Ap -10.350534 4Ap -10.350291 5Ap -1.181017 6Ap -0.900987 7Ap -0.841907 8Ap -0.650481 9Ap -0.574793 1App -0.573443 10Ap -0.563304 2App -0.513342 11Ap -0.498321 12Ap -0.484372 3App -0.443114 13Ap -0.352381 Beta Virtual: 4App 0.065871 14Ap 0.101134 15Ap 0.149037 16Ap 0.170137 5App 0.171463 17Ap 0.184649 6App 0.185159 18Ap 0.256939 19Ap 0.321923 20Ap 0.337889 7App 0.396822 21Ap 0.408219 8App 0.414796 22Ap 0.436523 23Ap 0.546166 9App 0.557591 24Ap 0.573146 25Ap 0.623506 26Ap 0.642263 10App 0.657563 11App 0.660409 27Ap 0.664245 28Ap 0.676966 29Ap 0.715096 30Ap 0.729178 31Ap 0.790212 32Ap 0.895253 33Ap 0.938466 12App 1.005743 34Ap 1.021723 35Ap 1.146214 36Ap 1.612274 37Ap 2.259795 13App 2.260818 14App 2.293341 38Ap 2.295972 39Ap 2.309562 40Ap 2.332493 15App 2.670227 41Ap 2.797120 42Ap 2.873348 43Ap 2.962319 44Ap 2.967443 16App 2.971638 45Ap 3.080176 17App 3.087588 46Ap 3.241437 18App 4.996192 47Ap 5.066240 48Ap 5.084106 49Ap 23.613555 50Ap 23.829708 51Ap 23.853209 52Ap 50.420852 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212447899021 => Energetics <= Nuclear Repulsion Energy = 118.9840915216021671 One-Electron Energy = -496.1531746965101775 Two-Electron Energy = 202.9795482771591253 DFT Exchange-Correlation Energy = -18.9893848359223867 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267952546810895 Total Energy = -193.0521244789901516 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9622 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6933 Y: 3.6809 Z: 0.0000 Dipole Moment: [e a0] X: -0.2688 Y: -1.2090 Z: 0.0000 Total: 1.2385 Dipole Moment: [D] X: -0.6833 Y: -3.0729 Z: 0.0000 Total: 3.1480 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:44:16 2021 Module time: user time = 201.19 seconds = 3.35 minutes system time = 0.95 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 11253.94 seconds = 187.57 minutes system time = 55.64 seconds = 0.93 minutes total time = 3058 seconds = 50.97 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.021180969010 0.080583478696 0.000000000000 12.000000000000 O 0.238221144358 1.297628698032 0.000000000000 15.994914619570 C 1.143434146601 -0.922724147649 0.000000000000 12.000000000000 H 2.099358132223 -0.406658187277 0.000000000000 1.007825032230 H 1.076040787455 -1.568577486537 0.878738567283 1.007825032230 H 1.076040787455 -1.568577486537 -0.878738567283 1.007825032230 H -1.436289233795 -1.536387434224 0.000000000000 1.007825032230 H -1.922773810193 -0.071224293100 0.877112069729 1.007825032230 H -1.922773810193 -0.071224293100 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33802 B = 0.28197 C = 0.16297 [cm^-1] Rotational constants: A = 10133.56393 B = 8453.30342 C = 4885.61214 [MHz] Nuclear repulsion = 118.991420640286165 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4074175073E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05224693188887 -1.93052e+02 3.80080e-05 @DF-UKS iter 1: -193.05212358126147 1.23351e-04 5.78676e-06 DIIS @DF-UKS iter 2: -193.05212362638184 -4.51204e-08 4.52821e-06 DIIS @DF-UKS iter 3: -193.05212364925512 -2.28733e-08 1.34122e-06 DIIS @DF-UKS iter 4: -193.05212365107781 -1.82268e-09 6.69470e-07 DIIS @DF-UKS iter 5: -193.05212365167836 -6.00551e-10 8.39916e-08 DIIS @DF-UKS iter 6: -193.05212365169575 -1.73941e-11 2.51954e-08 DIIS @DF-UKS iter 7: -193.05212365169700 -1.25056e-12 5.34347e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 0.000000000E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 0.000000000E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322918 2Ap -10.449821 3Ap -10.350466 4Ap -10.350339 5Ap -1.181229 6Ap -0.900993 7Ap -0.841860 8Ap -0.650485 9Ap -0.574894 1App -0.573431 10Ap -0.563283 2App -0.513261 11Ap -0.498408 12Ap -0.484301 3App -0.443195 13Ap -0.352409 Alpha Virtual: 4App 0.065904 14Ap 0.101138 15Ap 0.149031 16Ap 0.170194 5App 0.171421 17Ap 0.184601 6App 0.185222 18Ap 0.256943 19Ap 0.322065 20Ap 0.337847 7App 0.396821 21Ap 0.408375 8App 0.414885 22Ap 0.436360 23Ap 0.545880 9App 0.557537 24Ap 0.573591 25Ap 0.623472 26Ap 0.642082 10App 0.657609 11App 0.660346 27Ap 0.664379 28Ap 0.676916 29Ap 0.715153 30Ap 0.729282 31Ap 0.790245 32Ap 0.895346 33Ap 0.938420 12App 1.005782 34Ap 1.021691 35Ap 1.146352 36Ap 1.612303 37Ap 2.259765 13App 2.260854 14App 2.293401 38Ap 2.296063 39Ap 2.309453 40Ap 2.332502 15App 2.670195 41Ap 2.797006 42Ap 2.873479 43Ap 2.963059 44Ap 2.966475 16App 2.971606 45Ap 3.080502 17App 3.087589 46Ap 3.241452 18App 4.996186 47Ap 5.066395 48Ap 5.084166 49Ap 23.613614 50Ap 23.829497 51Ap 23.853488 52Ap 50.420860 Beta Occupied: 1Ap -19.322918 2Ap -10.449821 3Ap -10.350466 4Ap -10.350339 5Ap -1.181229 6Ap -0.900993 7Ap -0.841860 8Ap -0.650485 9Ap -0.574894 1App -0.573431 10Ap -0.563283 2App -0.513261 11Ap -0.498408 12Ap -0.484301 3App -0.443195 13Ap -0.352409 Beta Virtual: 4App 0.065904 14Ap 0.101138 15Ap 0.149031 16Ap 0.170194 5App 0.171421 17Ap 0.184601 6App 0.185222 18Ap 0.256943 19Ap 0.322065 20Ap 0.337847 7App 0.396821 21Ap 0.408375 8App 0.414885 22Ap 0.436360 23Ap 0.545880 9App 0.557537 24Ap 0.573591 25Ap 0.623472 26Ap 0.642082 10App 0.657609 11App 0.660346 27Ap 0.664379 28Ap 0.676916 29Ap 0.715153 30Ap 0.729282 31Ap 0.790245 32Ap 0.895346 33Ap 0.938420 12App 1.005782 34Ap 1.021691 35Ap 1.146352 36Ap 1.612303 37Ap 2.259765 13App 2.260854 14App 2.293401 38Ap 2.296063 39Ap 2.309453 40Ap 2.332502 15App 2.670195 41Ap 2.797006 42Ap 2.873479 43Ap 2.963059 44Ap 2.966475 16App 2.971606 45Ap 3.080502 17App 3.087589 46Ap 3.241452 18App 4.996186 47Ap 5.066395 48Ap 5.084166 49Ap 23.613614 50Ap 23.829497 51Ap 23.853488 52Ap 50.420860 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212365169700 => Energetics <= Nuclear Repulsion Energy = 118.9914206402861652 One-Electron Energy = -496.1671845282135109 Two-Electron Energy = 202.9863139995823076 DFT Exchange-Correlation Energy = -18.9894683402084254 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267945768564331 Total Energy = -193.0521236516970305 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9648 Y: -4.8898 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6993 Y: 3.6806 Z: 0.0000 Dipole Moment: [e a0] X: -0.2656 Y: -1.2092 Z: 0.0000 Total: 1.2380 Dipole Moment: [D] X: -0.6750 Y: -3.0735 Z: 0.0000 Total: 3.1468 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:45:10 2021 Module time: user time = 201.19 seconds = 3.35 minutes system time = 0.98 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 11455.17 seconds = 190.92 minutes system time = 56.62 seconds = 0.94 minutes total time = 3112 seconds = 51.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.079933748287 0.000000000000 12.000000000000 O 0.238507309179 1.297869265188 0.000000000000 15.994914619570 C 1.143616338830 -0.922525969620 0.000000000000 12.000000000000 H 2.099564490601 -0.406504772324 0.000000000000 1.007825032230 H 1.076192736186 -1.568376152833 0.878738567283 1.007825032230 H 1.076192736186 -1.568376152833 -0.878738567283 1.007825032230 H -1.436135778338 -1.536068455224 0.000000000000 1.007825032230 H -1.922551745428 -0.070882533032 0.877112069729 1.007825032230 H -1.922551745428 -0.070882533032 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33799 B = 0.28195 C = 0.16295 [cm^-1] Rotational constants: A = 10132.76025 B = 8452.71977 C = 4885.23038 [MHz] Nuclear repulsion = 118.981232374320655 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4041569491E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05132350588718 -1.93051e+02 6.03257e-05 @DF-UKS iter 1: -193.05212453127075 -8.01025e-04 1.59891e-05 DIIS @DF-UKS iter 2: -193.05212449628414 3.49866e-08 1.98415e-05 DIIS @DF-UKS iter 3: -193.05212489139967 -3.95116e-07 2.29963e-06 DIIS @DF-UKS iter 4: -193.05212489834804 -6.94837e-09 7.73517e-07 DIIS @DF-UKS iter 5: -193.05212489922661 -8.78572e-10 9.52196e-08 DIIS @DF-UKS iter 6: -193.05212489925822 -3.16049e-11 3.31570e-08 DIIS @DF-UKS iter 7: -193.05212489926009 -1.87583e-12 6.95289e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322801 2Ap -10.449826 3Ap -10.350536 4Ap -10.350359 5Ap -1.180543 6Ap -0.901125 7Ap -0.841974 8Ap -0.650547 9Ap -0.574784 1App -0.573417 10Ap -0.563344 2App -0.513321 11Ap -0.498200 12Ap -0.484422 3App -0.442857 13Ap -0.352404 Alpha Virtual: 4App 0.065709 14Ap 0.101115 15Ap 0.149014 16Ap 0.170154 5App 0.171397 17Ap 0.184606 6App 0.185176 18Ap 0.257012 19Ap 0.321940 20Ap 0.337865 7App 0.396779 21Ap 0.408317 8App 0.414773 22Ap 0.436453 23Ap 0.546078 9App 0.557665 24Ap 0.573476 25Ap 0.623405 26Ap 0.642119 10App 0.657504 11App 0.660321 27Ap 0.664324 28Ap 0.676953 29Ap 0.714604 30Ap 0.729255 31Ap 0.790180 32Ap 0.895270 33Ap 0.938522 12App 1.005759 34Ap 1.021687 35Ap 1.146139 36Ap 1.612171 37Ap 2.259754 13App 2.260764 14App 2.293340 38Ap 2.295985 39Ap 2.309463 40Ap 2.332464 15App 2.670229 41Ap 2.796955 42Ap 2.873248 43Ap 2.963350 44Ap 2.967092 16App 2.971505 45Ap 3.080317 17App 3.087582 46Ap 3.241664 18App 4.996241 47Ap 5.065917 48Ap 5.084063 49Ap 23.613205 50Ap 23.829657 51Ap 23.853581 52Ap 50.420815 Beta Occupied: 1Ap -19.322801 2Ap -10.449826 3Ap -10.350536 4Ap -10.350359 5Ap -1.180543 6Ap -0.901125 7Ap -0.841974 8Ap -0.650547 9Ap -0.574784 1App -0.573417 10Ap -0.563344 2App -0.513321 11Ap -0.498200 12Ap -0.484422 3App -0.442857 13Ap -0.352404 Beta Virtual: 4App 0.065709 14Ap 0.101115 15Ap 0.149014 16Ap 0.170154 5App 0.171397 17Ap 0.184606 6App 0.185176 18Ap 0.257012 19Ap 0.321940 20Ap 0.337865 7App 0.396779 21Ap 0.408317 8App 0.414773 22Ap 0.436453 23Ap 0.546078 9App 0.557665 24Ap 0.573476 25Ap 0.623405 26Ap 0.642119 10App 0.657504 11App 0.660321 27Ap 0.664324 28Ap 0.676953 29Ap 0.714604 30Ap 0.729255 31Ap 0.790180 32Ap 0.895270 33Ap 0.938522 12App 1.005759 34Ap 1.021687 35Ap 1.146139 36Ap 1.612171 37Ap 2.259754 13App 2.260764 14App 2.293340 38Ap 2.295985 39Ap 2.309463 40Ap 2.332464 15App 2.670229 41Ap 2.796955 42Ap 2.873248 43Ap 2.963350 44Ap 2.967092 16App 2.971505 45Ap 3.080317 17App 3.087582 46Ap 3.241664 18App 4.996241 47Ap 5.065917 48Ap 5.084063 49Ap 23.613205 50Ap 23.829657 51Ap 23.853581 52Ap 50.420815 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212489926009 => Energetics <= Nuclear Repulsion Energy = 118.9812323743206548 One-Electron Energy = -496.1486504882301460 Two-Electron Energy = 202.9776780886139989 DFT Exchange-Correlation Energy = -18.9891789226608800 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267940486962502 Total Energy = -193.0521248992601215 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9638 Y: -4.8884 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6965 Y: 3.6775 Z: 0.0000 Dipole Moment: [e a0] X: -0.2673 Y: -1.2109 Z: 0.0000 Total: 1.2401 Dipole Moment: [D] X: -0.6795 Y: -3.0778 Z: 0.0000 Total: 3.1519 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:46:07 2021 Module time: user time = 205.34 seconds = 3.42 minutes system time = 1.03 seconds = 0.02 minutes total time = 57 seconds = 0.95 minutes Total time: user time = 11660.55 seconds = 194.34 minutes system time = 57.65 seconds = 0.96 minutes total time = 3169 seconds = 52.82 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.081229453574 0.000000000000 12.000000000000 O 0.238385160398 1.297386759892 0.000000000000 15.994914619570 C 1.143726430728 -0.922913791508 0.000000000000 12.000000000000 H 2.099620603245 -0.406792608178 0.000000000000 1.007825032230 H 1.076370382140 -1.568771023463 0.878738567283 1.007825032230 H 1.076370382140 -1.568771023463 -0.878738567283 1.007825032230 H -1.435961497914 -1.536726106868 0.000000000000 1.007825032230 H -1.922530715702 -0.071591070112 0.877112069729 1.007825032230 H -1.922530715702 -0.071591070112 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33804 B = 0.28193 C = 0.16296 [cm^-1] Rotational constants: A = 10134.24697 B = 8451.90188 C = 4885.30269 [MHz] Nuclear repulsion = 118.994302881930878 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4173749143E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05292525577556 -1.93053e+02 6.04418e-05 @DF-UKS iter 1: -193.05212156118910 8.03695e-04 1.59800e-05 DIIS @DF-UKS iter 2: -193.05212152783639 3.33527e-08 1.97974e-05 DIIS @DF-UKS iter 3: -193.05212192103517 -3.93199e-07 2.29364e-06 DIIS @DF-UKS iter 4: -193.05212192794500 -6.90983e-09 7.73738e-07 DIIS @DF-UKS iter 5: -193.05212192882345 -8.78458e-10 9.53709e-08 DIIS @DF-UKS iter 6: -193.05212192885517 -3.17186e-11 3.33236e-08 DIIS @DF-UKS iter 7: -193.05212192885710 -1.93268e-12 6.94466e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.197442311E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.197442311E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322993 2Ap -10.449827 3Ap -10.350464 4Ap -10.350272 5Ap -1.181704 6Ap -0.900853 7Ap -0.841794 8Ap -0.650419 9Ap -0.574903 1App -0.573457 10Ap -0.563244 2App -0.513283 11Ap -0.498529 12Ap -0.484252 3App -0.443453 13Ap -0.352386 Alpha Virtual: 4App 0.066067 14Ap 0.101157 15Ap 0.149055 16Ap 0.170177 5App 0.171487 17Ap 0.184644 6App 0.185205 18Ap 0.256870 19Ap 0.322048 20Ap 0.337871 7App 0.396865 21Ap 0.408278 8App 0.414909 22Ap 0.436430 23Ap 0.545967 9App 0.557463 24Ap 0.573263 25Ap 0.623571 26Ap 0.642225 10App 0.657668 11App 0.660433 27Ap 0.664299 28Ap 0.676930 29Ap 0.715638 30Ap 0.729214 31Ap 0.790278 32Ap 0.895329 33Ap 0.938366 12App 1.005766 34Ap 1.021728 35Ap 1.146427 36Ap 1.612406 37Ap 2.259807 13App 2.260908 14App 2.293401 38Ap 2.296050 39Ap 2.309551 40Ap 2.332531 15App 2.670192 41Ap 2.797169 42Ap 2.873582 43Ap 2.962116 44Ap 2.966737 16App 2.971738 45Ap 3.080360 17App 3.087595 46Ap 3.241224 18App 4.996137 47Ap 5.066721 48Ap 5.084209 49Ap 23.613966 50Ap 23.829556 51Ap 23.853108 52Ap 50.420897 Beta Occupied: 1Ap -19.322993 2Ap -10.449827 3Ap -10.350464 4Ap -10.350272 5Ap -1.181704 6Ap -0.900853 7Ap -0.841794 8Ap -0.650419 9Ap -0.574903 1App -0.573457 10Ap -0.563244 2App -0.513283 11Ap -0.498529 12Ap -0.484252 3App -0.443453 13Ap -0.352386 Beta Virtual: 4App 0.066067 14Ap 0.101157 15Ap 0.149055 16Ap 0.170177 5App 0.171487 17Ap 0.184644 6App 0.185205 18Ap 0.256870 19Ap 0.322048 20Ap 0.337871 7App 0.396865 21Ap 0.408278 8App 0.414909 22Ap 0.436430 23Ap 0.545967 9App 0.557463 24Ap 0.573263 25Ap 0.623571 26Ap 0.642225 10App 0.657668 11App 0.660433 27Ap 0.664299 28Ap 0.676930 29Ap 0.715638 30Ap 0.729214 31Ap 0.790278 32Ap 0.895329 33Ap 0.938366 12App 1.005766 34Ap 1.021728 35Ap 1.146427 36Ap 1.612406 37Ap 2.259807 13App 2.260908 14App 2.293401 38Ap 2.296050 39Ap 2.309551 40Ap 2.332531 15App 2.670192 41Ap 2.797169 42Ap 2.873582 43Ap 2.962116 44Ap 2.966737 16App 2.971738 45Ap 3.080360 17App 3.087595 46Ap 3.241224 18App 4.996137 47Ap 5.066721 48Ap 5.084209 49Ap 23.613966 50Ap 23.829556 51Ap 23.853108 52Ap 50.420897 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212192885710 => Energetics <= Nuclear Repulsion Energy = 118.9943028819308779 One-Electron Energy = -496.1717494105566857 Two-Electron Energy = 202.9882043215038436 DFT Exchange-Correlation Energy = -18.9896755085038187 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267957867687846 Total Energy = -193.0521219288569910 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9632 Y: -4.8913 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6840 Z: 0.0000 Dipole Moment: [e a0] X: -0.2671 Y: -1.2073 Z: 0.0000 Total: 1.2365 Dipole Moment: [D] X: -0.6789 Y: -3.0686 Z: 0.0000 Total: 3.1428 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:47:02 2021 Module time: user time = 201.24 seconds = 3.35 minutes system time = 0.96 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 11861.84 seconds = 197.70 minutes system time = 58.61 seconds = 0.98 minutes total time = 3224 seconds = 53.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238140172928 1.297723348387 0.000000000000 15.994914619570 C 1.143935865302 -0.922974961717 0.000000000000 12.000000000000 H 2.100056801082 -0.407273813075 0.000000000000 1.007825032230 H 1.076296026616 -1.568802582376 0.878738567283 1.007825032230 H 1.076296026616 -1.568802582376 -0.878738567283 1.007825032230 H -1.436021715070 -1.535653740195 0.000000000000 1.007825032230 H -1.921947136854 -0.070304937103 0.877112069729 1.007825032230 H -1.921947136854 -0.070304937103 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33801 B = 0.28189 C = 0.16294 [cm^-1] Rotational constants: A = 10133.27172 B = 8450.87969 C = 4884.73454 [MHz] Nuclear repulsion = 118.984101930296802 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1726 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4135035768E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05225502814432 -1.93052e+02 2.50763e-05 @DF-UKS iter 1: -193.05212380492020 1.31223e-04 3.51227e-06 DIIS @DF-UKS iter 2: -193.05212383193305 -2.70128e-08 1.57839e-06 DIIS @DF-UKS iter 3: -193.05212383556943 -3.63639e-09 5.24594e-07 DIIS @DF-UKS iter 4: -193.05212383602674 -4.57305e-10 2.76252e-07 DIIS @DF-UKS iter 5: -193.05212383611325 -8.65157e-11 1.10832e-07 DIIS @DF-UKS iter 6: -193.05212383613127 -1.80194e-11 1.03020e-08 DIIS @DF-UKS iter 7: -193.05212383613133 -5.68434e-14 3.92728e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.842170943E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.842170943E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322895 2Ap -10.449840 3Ap -10.350434 4Ap -10.350350 5Ap -1.181092 6Ap -0.900976 7Ap -0.841895 8Ap -0.650443 9Ap -0.574820 1App -0.573416 10Ap -0.563345 2App -0.513294 11Ap -0.498413 12Ap -0.484404 3App -0.443139 13Ap -0.352375 Alpha Virtual: 4App 0.065899 14Ap 0.101143 15Ap 0.149050 16Ap 0.170201 5App 0.171435 17Ap 0.184635 6App 0.185194 18Ap 0.256871 19Ap 0.322001 20Ap 0.337829 7App 0.396803 21Ap 0.408347 8App 0.414660 22Ap 0.436462 23Ap 0.546054 9App 0.557559 24Ap 0.573205 25Ap 0.623584 26Ap 0.642183 10App 0.657562 11App 0.660377 27Ap 0.664458 28Ap 0.676971 29Ap 0.715085 30Ap 0.729217 31Ap 0.790252 32Ap 0.895247 33Ap 0.938452 12App 1.005749 34Ap 1.021715 35Ap 1.146261 36Ap 1.612296 37Ap 2.259797 13App 2.260791 14App 2.293361 38Ap 2.296067 39Ap 2.309499 40Ap 2.332525 15App 2.670225 41Ap 2.797200 42Ap 2.873453 43Ap 2.962435 44Ap 2.966834 16App 2.971571 45Ap 3.080396 17App 3.087499 46Ap 3.241632 18App 4.996188 47Ap 5.066294 48Ap 5.084108 49Ap 23.613676 50Ap 23.829650 51Ap 23.853167 52Ap 50.420852 Beta Occupied: 1Ap -19.322895 2Ap -10.449840 3Ap -10.350434 4Ap -10.350350 5Ap -1.181092 6Ap -0.900976 7Ap -0.841895 8Ap -0.650443 9Ap -0.574820 1App -0.573416 10Ap -0.563345 2App -0.513294 11Ap -0.498413 12Ap -0.484404 3App -0.443139 13Ap -0.352375 Beta Virtual: 4App 0.065899 14Ap 0.101143 15Ap 0.149050 16Ap 0.170201 5App 0.171435 17Ap 0.184635 6App 0.185194 18Ap 0.256871 19Ap 0.322001 20Ap 0.337829 7App 0.396803 21Ap 0.408347 8App 0.414660 22Ap 0.436462 23Ap 0.546054 9App 0.557559 24Ap 0.573205 25Ap 0.623584 26Ap 0.642183 10App 0.657562 11App 0.660377 27Ap 0.664458 28Ap 0.676971 29Ap 0.715085 30Ap 0.729217 31Ap 0.790252 32Ap 0.895247 33Ap 0.938452 12App 1.005749 34Ap 1.021715 35Ap 1.146261 36Ap 1.612296 37Ap 2.259797 13App 2.260791 14App 2.293361 38Ap 2.296067 39Ap 2.309499 40Ap 2.332525 15App 2.670225 41Ap 2.797200 42Ap 2.873453 43Ap 2.962435 44Ap 2.966834 16App 2.971571 45Ap 3.080396 17App 3.087499 46Ap 3.241632 18App 4.996188 47Ap 5.066294 48Ap 5.084108 49Ap 23.613676 50Ap 23.829650 51Ap 23.853167 52Ap 50.420852 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212383613133 => Energetics <= Nuclear Repulsion Energy = 118.9841019302968022 One-Electron Energy = -496.1528694248924012 Two-Electron Energy = 202.9793272921630773 DFT Exchange-Correlation Energy = -18.9894794267578959 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267957930590246 Total Energy = -193.0521238361314147 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 11 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9619 Y: -4.8884 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6950 Y: 3.6793 Z: 0.0000 Dipole Moment: [e a0] X: -0.2669 Y: -1.2091 Z: 0.0000 Total: 1.2382 Dipole Moment: [D] X: -0.6783 Y: -3.0733 Z: 0.0000 Total: 3.1472 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:47:56 2021 Module time: user time = 201.41 seconds = 3.36 minutes system time = 1.03 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 12063.29 seconds = 201.05 minutes system time = 59.64 seconds = 0.99 minutes total time = 3278 seconds = 54.63 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238752296648 1.297532676692 0.000000000000 15.994914619570 C 1.143406904256 -0.922464799410 0.000000000000 12.000000000000 H 2.099128292765 -0.406023567427 0.000000000000 1.007825032230 H 1.076267091710 -1.568344593920 0.878738567283 1.007825032230 H 1.076267091710 -1.568344593920 -0.878738567283 1.007825032230 H -1.436075561182 -1.537140821897 0.000000000000 1.007825032230 H -1.923135324276 -0.072168666041 0.877112069729 1.007825032230 H -1.923135324276 -0.072168666041 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33803 B = 0.28199 C = 0.16297 [cm^-1] Rotational constants: A = 10133.75102 B = 8453.73155 C = 4885.79864 [MHz] Nuclear repulsion = 118.991410114513741 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4080287114E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05199193238354 -1.93052e+02 2.50575e-05 @DF-UKS iter 1: -193.05212435459049 -1.32422e-04 3.51106e-06 DIIS @DF-UKS iter 2: -193.05212438160549 -2.70150e-08 1.57788e-06 DIIS @DF-UKS iter 3: -193.05212438524393 -3.63843e-09 5.21590e-07 DIIS @DF-UKS iter 4: -193.05212438570015 -4.56225e-10 2.72328e-07 DIIS @DF-UKS iter 5: -193.05212438578440 -8.42419e-11 1.11867e-07 DIIS @DF-UKS iter 6: -193.05212438580236 -1.79625e-11 1.02999e-08 DIIS @DF-UKS iter 7: -193.05212438580293 -5.68434e-13 3.92383e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 0.000000000E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 0.000000000E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322898 2Ap -10.449813 3Ap -10.350566 4Ap -10.350281 5Ap -1.181154 6Ap -0.901003 7Ap -0.841873 8Ap -0.650523 9Ap -0.574868 1App -0.573458 10Ap -0.563242 2App -0.513309 11Ap -0.498316 12Ap -0.484269 3App -0.443171 13Ap -0.352416 Alpha Virtual: 4App 0.065876 14Ap 0.101129 15Ap 0.149019 16Ap 0.170131 5App 0.171449 17Ap 0.184615 6App 0.185187 18Ap 0.257011 19Ap 0.321987 20Ap 0.337908 7App 0.396841 21Ap 0.408247 8App 0.415021 22Ap 0.436420 23Ap 0.545992 9App 0.557569 24Ap 0.573532 25Ap 0.623392 26Ap 0.642162 10App 0.657610 11App 0.660377 27Ap 0.664165 28Ap 0.676913 29Ap 0.715167 30Ap 0.729239 31Ap 0.790205 32Ap 0.895352 33Ap 0.938433 12App 1.005776 34Ap 1.021699 35Ap 1.146305 36Ap 1.612281 37Ap 2.259764 13App 2.260881 14App 2.293380 38Ap 2.295967 39Ap 2.309515 40Ap 2.332471 15App 2.670196 41Ap 2.796926 42Ap 2.873378 43Ap 2.963029 44Ap 2.966997 16App 2.971672 45Ap 3.080279 17App 3.087677 46Ap 3.241258 18App 4.996190 47Ap 5.066341 48Ap 5.084164 49Ap 23.613494 50Ap 23.829561 51Ap 23.853522 52Ap 50.420861 Beta Occupied: 1Ap -19.322898 2Ap -10.449813 3Ap -10.350566 4Ap -10.350281 5Ap -1.181154 6Ap -0.901003 7Ap -0.841873 8Ap -0.650523 9Ap -0.574868 1App -0.573458 10Ap -0.563242 2App -0.513309 11Ap -0.498316 12Ap -0.484269 3App -0.443171 13Ap -0.352416 Beta Virtual: 4App 0.065876 14Ap 0.101129 15Ap 0.149019 16Ap 0.170131 5App 0.171449 17Ap 0.184615 6App 0.185187 18Ap 0.257011 19Ap 0.321987 20Ap 0.337908 7App 0.396841 21Ap 0.408247 8App 0.415021 22Ap 0.436420 23Ap 0.545992 9App 0.557569 24Ap 0.573532 25Ap 0.623392 26Ap 0.642162 10App 0.657610 11App 0.660377 27Ap 0.664165 28Ap 0.676913 29Ap 0.715167 30Ap 0.729239 31Ap 0.790205 32Ap 0.895352 33Ap 0.938433 12App 1.005776 34Ap 1.021699 35Ap 1.146305 36Ap 1.612281 37Ap 2.259764 13App 2.260881 14App 2.293380 38Ap 2.295967 39Ap 2.309515 40Ap 2.332471 15App 2.670196 41Ap 2.796926 42Ap 2.873378 43Ap 2.963029 44Ap 2.966997 16App 2.971672 45Ap 3.080279 17App 3.087677 46Ap 3.241258 18App 4.996190 47Ap 5.066341 48Ap 5.084164 49Ap 23.613494 50Ap 23.829561 51Ap 23.853522 52Ap 50.420861 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212438580293 => Energetics <= Nuclear Repulsion Energy = 118.9914101145137408 One-Electron Energy = -496.1674891851412212 Two-Electron Energy = 202.9865339727485321 DFT Exchange-Correlation Energy = -18.9893733242866247 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267940363626475 Total Energy = -193.0521243858028981 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9651 Y: -4.8913 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6975 Y: 3.6822 Z: 0.0000 Dipole Moment: [e a0] X: -0.2676 Y: -1.2091 Z: 0.0000 Total: 1.2383 Dipole Moment: [D] X: -0.6801 Y: -3.0732 Z: 0.0000 Total: 3.1475 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:48:51 2021 Module time: user time = 202.36 seconds = 3.37 minutes system time = 0.91 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 12265.69 seconds = 204.43 minutes system time = 60.55 seconds = 1.01 minutes total time = 3333 seconds = 55.55 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297162404162 0.000000000000 15.994914619570 C 1.143669056499 -0.922365790241 0.000000000000 12.000000000000 H 2.099658817172 -0.406421665315 0.000000000000 1.007825032230 H 1.076193381071 -1.568210540064 0.878738567283 1.007825032230 H 1.076193381071 -1.568210540064 -0.878738567283 1.007825032230 H -1.436132539197 -1.535700282610 0.000000000000 1.007825032230 H -1.922430375844 -0.070475136329 0.877112069729 1.007825032230 H -1.922430375844 -0.070475136329 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33822 B = 0.28195 C = 0.16301 [cm^-1] Rotational constants: A = 10139.70036 B = 8452.64043 C = 4886.81646 [MHz] Nuclear repulsion = 119.006443667090338 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4060745447E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05264995110656 -1.93053e+02 3.41460e-05 @DF-UKS iter 1: -193.05212382951237 5.26122e-04 4.12651e-06 DIIS @DF-UKS iter 2: -193.05212385997913 -3.04668e-08 1.81349e-06 DIIS @DF-UKS iter 3: -193.05212386481890 -4.83976e-09 5.25230e-07 DIIS @DF-UKS iter 4: -193.05212386525625 -4.37353e-10 2.89233e-07 DIIS @DF-UKS iter 5: -193.05212386534765 -9.14042e-11 1.08745e-07 DIIS @DF-UKS iter 6: -193.05212386536641 -1.87583e-11 1.66342e-08 DIIS @DF-UKS iter 7: -193.05212386536687 -4.54747e-13 4.04428e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.953992523E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.953992523E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322855 2Ap -10.449743 3Ap -10.350445 4Ap -10.350266 5Ap -1.181383 6Ap -0.900996 7Ap -0.841902 8Ap -0.650429 9Ap -0.574934 1App -0.573459 10Ap -0.563340 2App -0.513235 11Ap -0.498447 12Ap -0.484393 3App -0.443214 13Ap -0.352360 Alpha Virtual: 4App 0.066014 14Ap 0.101152 15Ap 0.149048 16Ap 0.170210 5App 0.171445 17Ap 0.184651 6App 0.185208 18Ap 0.256984 19Ap 0.322035 20Ap 0.337961 7App 0.396809 21Ap 0.408414 8App 0.414713 22Ap 0.436483 23Ap 0.546138 9App 0.557512 24Ap 0.573520 25Ap 0.623564 26Ap 0.642154 10App 0.657524 11App 0.660378 27Ap 0.664462 28Ap 0.677047 29Ap 0.715456 30Ap 0.729298 31Ap 0.790261 32Ap 0.895316 33Ap 0.938442 12App 1.005782 34Ap 1.021722 35Ap 1.146373 36Ap 1.612424 37Ap 2.259820 13App 2.260823 14App 2.293388 38Ap 2.296001 39Ap 2.309531 40Ap 2.332547 15App 2.670264 41Ap 2.796764 42Ap 2.873386 43Ap 2.962979 44Ap 2.966918 16App 2.971544 45Ap 3.080520 17App 3.087543 46Ap 3.241759 18App 4.996228 47Ap 5.066634 48Ap 5.084268 49Ap 23.613729 50Ap 23.829678 51Ap 23.853570 52Ap 50.420975 Beta Occupied: 1Ap -19.322855 2Ap -10.449743 3Ap -10.350445 4Ap -10.350266 5Ap -1.181383 6Ap -0.900996 7Ap -0.841902 8Ap -0.650429 9Ap -0.574934 1App -0.573459 10Ap -0.563340 2App -0.513235 11Ap -0.498447 12Ap -0.484393 3App -0.443214 13Ap -0.352360 Beta Virtual: 4App 0.066014 14Ap 0.101152 15Ap 0.149048 16Ap 0.170210 5App 0.171445 17Ap 0.184651 6App 0.185208 18Ap 0.256984 19Ap 0.322035 20Ap 0.337961 7App 0.396809 21Ap 0.408414 8App 0.414713 22Ap 0.436483 23Ap 0.546138 9App 0.557512 24Ap 0.573520 25Ap 0.623564 26Ap 0.642154 10App 0.657524 11App 0.660378 27Ap 0.664462 28Ap 0.677047 29Ap 0.715456 30Ap 0.729298 31Ap 0.790261 32Ap 0.895316 33Ap 0.938442 12App 1.005782 34Ap 1.021722 35Ap 1.146373 36Ap 1.612424 37Ap 2.259820 13App 2.260823 14App 2.293388 38Ap 2.296001 39Ap 2.309531 40Ap 2.332547 15App 2.670264 41Ap 2.796764 42Ap 2.873386 43Ap 2.962979 44Ap 2.966918 16App 2.971544 45Ap 3.080520 17App 3.087543 46Ap 3.241759 18App 4.996228 47Ap 5.066634 48Ap 5.084268 49Ap 23.613729 50Ap 23.829678 51Ap 23.853570 52Ap 50.420975 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212386536687 => Energetics <= Nuclear Repulsion Energy = 119.0064436670903376 One-Electron Energy = -496.1967622416494805 Two-Electron Energy = 203.0013024300670281 DFT Exchange-Correlation Energy = -18.9899020312380884 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267943103633696 Total Energy = -193.0521238653668092 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8869 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6964 Y: 3.6785 Z: 0.0000 Dipole Moment: [e a0] X: -0.2671 Y: -1.2083 Z: 0.0000 Total: 1.2375 Dipole Moment: [D] X: -0.6788 Y: -3.0713 Z: 0.0000 Total: 3.1454 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:49:46 2021 Module time: user time = 200.98 seconds = 3.35 minutes system time = 0.98 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 12466.71 seconds = 207.78 minutes system time = 61.53 seconds = 1.03 minutes total time = 3388 seconds = 56.47 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.298093620918 0.000000000000 15.994914619570 C 1.143673713060 -0.923073970886 0.000000000000 12.000000000000 H 2.099526276675 -0.406875715187 0.000000000000 1.007825032230 H 1.076369737254 -1.568936636233 0.878738567283 1.007825032230 H 1.076369737254 -1.568936636233 -0.878738567283 1.007825032230 H -1.435964737056 -1.537094279482 0.000000000000 1.007825032230 H -1.922652085286 -0.071998466816 0.877112069729 1.007825032230 H -1.922652085286 -0.071998466816 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33781 B = 0.28193 C = 0.16290 [cm^-1] Rotational constants: A = 10127.31567 B = 8451.98028 C = 4883.71759 [MHz] Nuclear repulsion = 118.969078119605740 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1725 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4154578722E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05159807423740 -1.93052e+02 3.41012e-05 @DF-UKS iter 1: -193.05212399822796 -5.25924e-04 4.12614e-06 DIIS @DF-UKS iter 2: -193.05212402869392 -3.04660e-08 1.81465e-06 DIIS @DF-UKS iter 3: -193.05212403354085 -4.84692e-09 5.25866e-07 DIIS @DF-UKS iter 4: -193.05212403397854 -4.37694e-10 2.90930e-07 DIIS @DF-UKS iter 5: -193.05212403407114 -9.25979e-11 1.08507e-07 DIIS @DF-UKS iter 6: -193.05212403408962 -1.84741e-11 1.66902e-08 DIIS @DF-UKS iter 7: -193.05212403409013 -5.11591e-13 4.04502e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.684341886E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.684341886E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322938 2Ap -10.449910 3Ap -10.350555 4Ap -10.350365 5Ap -1.180863 6Ap -0.900982 7Ap -0.841867 8Ap -0.650537 9Ap -0.574754 1App -0.573415 10Ap -0.563247 2App -0.513368 11Ap -0.498283 12Ap -0.484280 3App -0.443096 13Ap -0.352431 Alpha Virtual: 4App 0.065761 14Ap 0.101120 15Ap 0.149020 16Ap 0.170121 5App 0.171439 17Ap 0.184598 6App 0.185174 18Ap 0.256899 19Ap 0.321952 20Ap 0.337776 7App 0.396834 21Ap 0.408180 8App 0.414969 22Ap 0.436400 23Ap 0.545908 9App 0.557616 24Ap 0.573218 25Ap 0.623413 26Ap 0.642190 10App 0.657648 11App 0.660376 27Ap 0.664160 28Ap 0.676837 29Ap 0.714792 30Ap 0.729162 31Ap 0.790196 32Ap 0.895282 33Ap 0.938444 12App 1.005742 34Ap 1.021692 35Ap 1.146193 36Ap 1.612153 37Ap 2.259741 13App 2.260849 14App 2.293353 38Ap 2.296034 39Ap 2.309484 40Ap 2.332449 15App 2.670158 41Ap 2.797362 42Ap 2.873444 43Ap 2.962486 44Ap 2.966911 16App 2.971699 45Ap 3.080155 17App 3.087633 46Ap 3.241129 18App 4.996150 47Ap 5.066002 48Ap 5.084004 49Ap 23.613442 50Ap 23.829535 51Ap 23.853119 52Ap 50.420737 Beta Occupied: 1Ap -19.322938 2Ap -10.449910 3Ap -10.350555 4Ap -10.350365 5Ap -1.180863 6Ap -0.900982 7Ap -0.841867 8Ap -0.650537 9Ap -0.574754 1App -0.573415 10Ap -0.563247 2App -0.513368 11Ap -0.498283 12Ap -0.484280 3App -0.443096 13Ap -0.352431 Beta Virtual: 4App 0.065761 14Ap 0.101120 15Ap 0.149020 16Ap 0.170121 5App 0.171439 17Ap 0.184598 6App 0.185174 18Ap 0.256899 19Ap 0.321952 20Ap 0.337776 7App 0.396834 21Ap 0.408180 8App 0.414969 22Ap 0.436400 23Ap 0.545908 9App 0.557616 24Ap 0.573218 25Ap 0.623413 26Ap 0.642190 10App 0.657648 11App 0.660376 27Ap 0.664160 28Ap 0.676837 29Ap 0.714792 30Ap 0.729162 31Ap 0.790196 32Ap 0.895282 33Ap 0.938444 12App 1.005742 34Ap 1.021692 35Ap 1.146193 36Ap 1.612153 37Ap 2.259741 13App 2.260849 14App 2.293353 38Ap 2.296034 39Ap 2.309484 40Ap 2.332449 15App 2.670158 41Ap 2.797362 42Ap 2.873444 43Ap 2.962486 44Ap 2.966911 16App 2.971699 45Ap 3.080155 17App 3.087633 46Ap 3.241129 18App 4.996150 47Ap 5.066002 48Ap 5.084004 49Ap 23.613442 50Ap 23.829535 51Ap 23.853119 52Ap 50.420737 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212403409013 => Energetics <= Nuclear Repulsion Energy = 118.9690781196057401 One-Electron Energy = -496.1236146522729769 Two-Electron Energy = 202.9645684110020056 DFT Exchange-Correlation Energy = -18.9889514339506853 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267955215257525 Total Energy = -193.0521240340901556 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8928 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6830 Z: 0.0000 Dipole Moment: [e a0] X: -0.2674 Y: -1.2099 Z: 0.0000 Total: 1.2390 Dipole Moment: [D] X: -0.6796 Y: -3.0751 Z: 0.0000 Total: 3.1493 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:50:40 2021 Module time: user time = 201.33 seconds = 3.36 minutes system time = 1.00 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 12668.08 seconds = 211.13 minutes system time = 62.53 seconds = 1.04 minutes total time = 3442 seconds = 57.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143229351354 -0.922715183828 0.000000000000 12.000000000000 H 2.100464806421 -0.406633805147 0.000000000000 1.007825032230 H 1.077166202651 -1.568569609664 0.878738567283 1.007825032230 H 1.077166202651 -1.568569609664 -0.878738567283 1.007825032230 H -1.435164337579 -1.536420079400 0.000000000000 1.007825032230 H -1.921672545944 -0.071264785045 0.877112069729 1.007825032230 H -1.921672545944 -0.071264785045 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33802 B = 0.28200 C = 0.16298 [cm^-1] Rotational constants: A = 10133.59041 B = 8454.22399 C = 4885.92578 [MHz] Nuclear repulsion = 118.993273965986759 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4111518058E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05214572712106 -1.93052e+02 3.34369e-05 @DF-UKS iter 1: -193.05212327658717 2.24505e-05 5.27279e-06 DIIS @DF-UKS iter 2: -193.05212333780560 -6.12184e-08 2.43629e-06 DIIS @DF-UKS iter 3: -193.05212334337148 -5.56588e-09 1.58556e-06 DIIS @DF-UKS iter 4: -193.05212334609007 -2.71859e-09 4.21928e-07 DIIS @DF-UKS iter 5: -193.05212334632108 -2.31012e-10 1.10312e-07 DIIS @DF-UKS iter 6: -193.05212334634825 -2.71712e-11 1.47886e-08 DIIS @DF-UKS iter 7: -193.05212334634859 -3.41061e-13 4.38257e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322898 2Ap -10.449807 3Ap -10.350408 4Ap -10.350380 5Ap -1.181124 6Ap -0.901034 7Ap -0.841886 8Ap -0.650493 9Ap -0.574845 1App -0.573532 10Ap -0.563232 2App -0.513428 11Ap -0.498347 12Ap -0.484148 3App -0.443183 13Ap -0.352408 Alpha Virtual: 4App 0.065883 14Ap 0.101142 15Ap 0.149052 16Ap 0.170159 5App 0.171485 17Ap 0.184520 6App 0.185197 18Ap 0.256992 19Ap 0.322000 20Ap 0.337944 7App 0.397048 21Ap 0.408181 8App 0.414847 22Ap 0.436324 23Ap 0.546044 9App 0.557584 24Ap 0.573362 25Ap 0.623630 26Ap 0.642110 10App 0.657730 11App 0.660389 27Ap 0.664263 28Ap 0.676781 29Ap 0.715083 30Ap 0.729247 31Ap 0.790230 32Ap 0.895314 33Ap 0.938433 12App 1.005786 34Ap 1.021721 35Ap 1.146285 36Ap 1.612350 37Ap 2.259701 13App 2.260806 14App 2.293375 38Ap 2.296142 39Ap 2.309524 40Ap 2.332465 15App 2.670233 41Ap 2.797000 42Ap 2.873224 43Ap 2.963099 44Ap 2.966858 16App 2.971848 45Ap 3.080175 17App 3.087747 46Ap 3.241281 18App 4.996201 47Ap 5.066319 48Ap 5.084149 49Ap 23.613561 50Ap 23.829662 51Ap 23.853473 52Ap 50.420875 Beta Occupied: 1Ap -19.322898 2Ap -10.449807 3Ap -10.350408 4Ap -10.350380 5Ap -1.181124 6Ap -0.901034 7Ap -0.841886 8Ap -0.650493 9Ap -0.574845 1App -0.573532 10Ap -0.563232 2App -0.513428 11Ap -0.498347 12Ap -0.484148 3App -0.443183 13Ap -0.352408 Beta Virtual: 4App 0.065883 14Ap 0.101142 15Ap 0.149052 16Ap 0.170159 5App 0.171485 17Ap 0.184520 6App 0.185197 18Ap 0.256992 19Ap 0.322000 20Ap 0.337944 7App 0.397048 21Ap 0.408181 8App 0.414847 22Ap 0.436324 23Ap 0.546044 9App 0.557584 24Ap 0.573362 25Ap 0.623630 26Ap 0.642110 10App 0.657730 11App 0.660389 27Ap 0.664263 28Ap 0.676781 29Ap 0.715083 30Ap 0.729247 31Ap 0.790230 32Ap 0.895314 33Ap 0.938433 12App 1.005786 34Ap 1.021721 35Ap 1.146285 36Ap 1.612350 37Ap 2.259701 13App 2.260806 14App 2.293375 38Ap 2.296142 39Ap 2.309524 40Ap 2.332465 15App 2.670233 41Ap 2.797000 42Ap 2.873224 43Ap 2.963099 44Ap 2.966858 16App 2.971848 45Ap 3.080175 17App 3.087747 46Ap 3.241281 18App 4.996201 47Ap 5.066319 48Ap 5.084149 49Ap 23.613561 50Ap 23.829662 51Ap 23.853473 52Ap 50.420875 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212334634859 => Energetics <= Nuclear Repulsion Energy = 118.9932739659867593 One-Electron Energy = -496.1711538776904717 Two-Electron Energy = 202.9884641912979930 DFT Exchange-Correlation Energy = -18.9895018842901955 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267942583473032 Total Energy = -193.0521233463486226 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 3App 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9586 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6920 Y: 3.6806 Z: 0.0000 Dipole Moment: [e a0] X: -0.2666 Y: -1.2093 Z: 0.0000 Total: 1.2383 Dipole Moment: [D] X: -0.6775 Y: -3.0737 Z: 0.0000 Total: 3.1475 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:51:35 2021 Module time: user time = 201.70 seconds = 3.36 minutes system time = 1.02 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 12869.82 seconds = 214.50 minutes system time = 63.55 seconds = 1.06 minutes total time = 3497 seconds = 58.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.144113418204 -0.922724577299 0.000000000000 12.000000000000 H 2.098720287426 -0.406663575355 0.000000000000 1.007825032230 H 1.075396915675 -1.568577566632 0.878738567283 1.007825032230 H 1.075396915675 -1.568577566632 -0.878738567283 1.007825032230 H -1.436932938674 -1.536374482693 0.000000000000 1.007825032230 H -1.923409915186 -0.071208818099 0.877112069729 1.007825032230 H -1.923409915186 -0.071208818099 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33801 B = 0.28187 C = 0.16293 [cm^-1] Rotational constants: A = 10133.41897 B = 8450.39692 C = 4884.60746 [MHz] Nuclear repulsion = 118.982237767717834 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4103773357E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05209793934932 -1.93052e+02 3.34888e-05 @DF-UKS iter 1: -193.05212275214137 -2.48128e-05 5.27808e-06 DIIS @DF-UKS iter 2: -193.05212281326089 -6.11195e-08 2.45993e-06 DIIS @DF-UKS iter 3: -193.05212281889840 -5.63750e-09 1.60227e-06 DIIS @DF-UKS iter 4: -193.05212282167292 -2.77453e-09 4.20157e-07 DIIS @DF-UKS iter 5: -193.05212282190303 -2.30102e-10 1.10007e-07 DIIS @DF-UKS iter 6: -193.05212282192986 -2.68301e-11 1.47979e-08 DIIS @DF-UKS iter 7: -193.05212282193060 -7.38964e-13 4.37564e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322896 2Ap -10.449846 3Ap -10.350594 4Ap -10.350249 5Ap -1.181122 6Ap -0.900945 7Ap -0.841882 8Ap -0.650474 9Ap -0.574842 1App -0.573342 10Ap -0.563355 2App -0.513175 11Ap -0.498384 12Ap -0.484523 3App -0.443126 13Ap -0.352383 Alpha Virtual: 4App 0.065892 14Ap 0.101129 15Ap 0.149016 16Ap 0.170173 5App 0.171398 17Ap 0.184729 6App 0.185184 18Ap 0.256890 19Ap 0.321988 20Ap 0.337792 7App 0.396595 21Ap 0.408413 8App 0.414834 22Ap 0.436559 23Ap 0.546001 9App 0.557544 24Ap 0.573376 25Ap 0.623345 26Ap 0.642231 10App 0.657441 11App 0.660365 27Ap 0.664362 28Ap 0.677106 29Ap 0.715169 30Ap 0.729209 31Ap 0.790227 32Ap 0.895283 33Ap 0.938452 12App 1.005739 34Ap 1.021693 35Ap 1.146281 36Ap 1.612227 37Ap 2.259860 13App 2.260865 14App 2.293367 38Ap 2.295893 39Ap 2.309494 40Ap 2.332530 15App 2.670188 41Ap 2.797127 42Ap 2.873606 43Ap 2.962352 44Ap 2.966986 16App 2.971395 45Ap 3.080498 17App 3.087429 46Ap 3.241607 18App 4.996176 47Ap 5.066316 48Ap 5.084123 49Ap 23.613609 50Ap 23.829552 51Ap 23.853216 52Ap 50.420837 Beta Occupied: 1Ap -19.322896 2Ap -10.449846 3Ap -10.350594 4Ap -10.350249 5Ap -1.181122 6Ap -0.900945 7Ap -0.841882 8Ap -0.650474 9Ap -0.574842 1App -0.573342 10Ap -0.563355 2App -0.513175 11Ap -0.498384 12Ap -0.484523 3App -0.443126 13Ap -0.352383 Beta Virtual: 4App 0.065892 14Ap 0.101129 15Ap 0.149016 16Ap 0.170173 5App 0.171398 17Ap 0.184729 6App 0.185184 18Ap 0.256890 19Ap 0.321988 20Ap 0.337792 7App 0.396595 21Ap 0.408413 8App 0.414834 22Ap 0.436559 23Ap 0.546001 9App 0.557544 24Ap 0.573376 25Ap 0.623345 26Ap 0.642231 10App 0.657441 11App 0.660365 27Ap 0.664362 28Ap 0.677106 29Ap 0.715169 30Ap 0.729209 31Ap 0.790227 32Ap 0.895283 33Ap 0.938452 12App 1.005739 34Ap 1.021693 35Ap 1.146281 36Ap 1.612227 37Ap 2.259860 13App 2.260865 14App 2.293367 38Ap 2.295893 39Ap 2.309494 40Ap 2.332530 15App 2.670188 41Ap 2.797127 42Ap 2.873606 43Ap 2.962352 44Ap 2.966986 16App 2.971395 45Ap 3.080498 17App 3.087429 46Ap 3.241607 18App 4.996176 47Ap 5.066316 48Ap 5.084123 49Ap 23.613609 50Ap 23.829552 51Ap 23.853216 52Ap 50.420837 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212282193060 => Energetics <= Nuclear Repulsion Energy = 118.9822377677178338 One-Electron Energy = -496.1491979398300600 Two-Electron Energy = 202.9773923314184572 DFT Exchange-Correlation Energy = -18.9893505491222179 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267955678854911 Total Energy = -193.0521228219304817 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9684 Y: -4.8898 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.7006 Y: 3.6809 Z: 0.0000 Dipole Moment: [e a0] X: -0.2679 Y: -1.2089 Z: 0.0000 Total: 1.2382 Dipole Moment: [D] X: -0.6808 Y: -3.0727 Z: 0.0000 Total: 3.1472 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:52:30 2021 Module time: user time = 201.50 seconds = 3.36 minutes system time = 1.07 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 13071.36 seconds = 217.86 minutes system time = 64.62 seconds = 1.08 minutes total time = 3552 seconds = 59.20 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.923098327716 0.000000000000 12.000000000000 H 2.099447226705 -0.405186076995 0.000000000000 1.007825032230 H 1.076500302593 -1.567431606915 0.878738567283 1.007825032230 H 1.076500302593 -1.567431606915 -0.878738567283 1.007825032230 H -1.435839976435 -1.536042483304 0.000000000000 1.007825032230 H -1.922791644732 -0.071034435599 0.877112069729 1.007825032230 H -1.922791644732 -0.071034435599 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33803 B = 0.28193 C = 0.16295 [cm^-1] Rotational constants: A = 10133.86934 B = 8451.98923 C = 4885.24411 [MHz] Nuclear repulsion = 118.989875488382182 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4112081646E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05242118810634 -1.93052e+02 3.74839e-05 @DF-UKS iter 1: -193.05212298529767 2.98203e-04 6.22276e-06 DIIS @DF-UKS iter 2: -193.05212307773564 -9.24380e-08 1.85998e-06 DIIS @DF-UKS iter 3: -193.05212308357721 -5.84157e-09 7.78787e-07 DIIS @DF-UKS iter 4: -193.05212308445005 -8.72831e-10 4.26963e-07 DIIS @DF-UKS iter 5: -193.05212308468583 -2.35787e-10 1.96262e-07 DIIS @DF-UKS iter 6: -193.05212308473403 -4.82032e-11 1.70286e-08 DIIS @DF-UKS iter 7: -193.05212308473511 -1.08002e-12 5.87056e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.907985047E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.907985047E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322907 2Ap -10.449814 3Ap -10.350495 4Ap -10.350211 5Ap -1.181120 6Ap -0.901013 7Ap -0.841899 8Ap -0.650418 9Ap -0.574840 1App -0.573531 10Ap -0.563252 2App -0.513470 11Ap -0.498382 12Ap -0.484236 3App -0.443207 13Ap -0.352377 Alpha Virtual: 4App 0.065916 14Ap 0.101163 15Ap 0.149077 16Ap 0.170210 5App 0.171476 17Ap 0.184580 6App 0.185186 18Ap 0.256888 19Ap 0.321982 20Ap 0.337802 7App 0.397031 21Ap 0.408335 8App 0.414872 22Ap 0.436228 23Ap 0.545946 9App 0.557570 24Ap 0.573357 25Ap 0.623643 26Ap 0.642184 10App 0.657577 11App 0.660635 27Ap 0.664343 28Ap 0.676817 29Ap 0.715205 30Ap 0.729204 31Ap 0.790308 32Ap 0.895317 33Ap 0.938440 12App 1.005750 34Ap 1.021599 35Ap 1.146260 36Ap 1.612144 37Ap 2.259812 13App 2.260791 14App 2.293351 38Ap 2.295970 39Ap 2.309535 40Ap 2.332670 15App 2.670242 41Ap 2.797030 42Ap 2.873395 43Ap 2.962403 44Ap 2.966842 16App 2.971830 45Ap 3.080235 17App 3.087883 46Ap 3.241416 18App 4.996180 47Ap 5.066302 48Ap 5.084144 49Ap 23.613740 50Ap 23.829679 51Ap 23.853303 52Ap 50.420800 Beta Occupied: 1Ap -19.322907 2Ap -10.449814 3Ap -10.350495 4Ap -10.350211 5Ap -1.181120 6Ap -0.901013 7Ap -0.841899 8Ap -0.650418 9Ap -0.574840 1App -0.573531 10Ap -0.563252 2App -0.513470 11Ap -0.498382 12Ap -0.484236 3App -0.443207 13Ap -0.352377 Beta Virtual: 4App 0.065916 14Ap 0.101163 15Ap 0.149077 16Ap 0.170210 5App 0.171476 17Ap 0.184580 6App 0.185186 18Ap 0.256888 19Ap 0.321982 20Ap 0.337802 7App 0.397031 21Ap 0.408335 8App 0.414872 22Ap 0.436228 23Ap 0.545946 9App 0.557570 24Ap 0.573357 25Ap 0.623643 26Ap 0.642184 10App 0.657577 11App 0.660635 27Ap 0.664343 28Ap 0.676817 29Ap 0.715205 30Ap 0.729204 31Ap 0.790308 32Ap 0.895317 33Ap 0.938440 12App 1.005750 34Ap 1.021599 35Ap 1.146260 36Ap 1.612144 37Ap 2.259812 13App 2.260791 14App 2.293351 38Ap 2.295970 39Ap 2.309535 40Ap 2.332670 15App 2.670242 41Ap 2.797030 42Ap 2.873395 43Ap 2.962403 44Ap 2.966842 16App 2.971830 45Ap 3.080235 17App 3.087883 46Ap 3.241416 18App 4.996180 47Ap 5.066302 48Ap 5.084144 49Ap 23.613740 50Ap 23.829679 51Ap 23.853303 52Ap 50.420800 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212308473511 => Energetics <= Nuclear Repulsion Energy = 118.9898754883821823 One-Electron Energy = -496.1642253192918588 Two-Electron Energy = 202.9850951180432332 DFT Exchange-Correlation Energy = -18.9896639862752217 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267956144065474 Total Energy = -193.0521230847351433 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8856 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6959 Y: 3.6769 Z: 0.0000 Dipole Moment: [e a0] X: -0.2676 Y: -1.2087 Z: 0.0000 Total: 1.2380 Dipole Moment: [D] X: -0.6802 Y: -3.0722 Z: 0.0000 Total: 3.1466 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:53:24 2021 Module time: user time = 201.44 seconds = 3.36 minutes system time = 1.05 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 13272.85 seconds = 221.21 minutes system time = 65.67 seconds = 1.09 minutes total time = 3606 seconds = 60.10 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922341433411 0.000000000000 12.000000000000 H 2.099737867141 -0.408111303507 0.000000000000 1.007825032230 H 1.076062815733 -1.569715569381 0.878738567283 1.007825032230 H 1.076062815733 -1.569715569381 -0.878738567283 1.007825032230 H -1.436257299817 -1.536752078788 0.000000000000 1.007825032230 H -1.922290816398 -0.071439167545 0.877112069729 1.007825032230 H -1.922290816398 -0.071439167545 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33801 B = 0.28195 C = 0.16296 [cm^-1] Rotational constants: A = 10133.13735 B = 8452.63273 C = 4885.28895 [MHz] Nuclear repulsion = 118.985635739906627 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4103294027E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05182164370314 -1.93052e+02 3.74571e-05 @DF-UKS iter 1: -193.05212246688745 -3.00823e-04 6.22275e-06 DIIS @DF-UKS iter 2: -193.05212255948584 -9.25984e-08 1.85451e-06 DIIS @DF-UKS iter 3: -193.05212256534378 -5.85794e-09 7.60899e-07 DIIS @DF-UKS iter 4: -193.05212256620098 -8.57199e-10 4.15092e-07 DIIS @DF-UKS iter 5: -193.05212256642398 -2.22997e-10 1.99184e-07 DIIS @DF-UKS iter 6: -193.05212256647280 -4.88285e-11 1.69338e-08 DIIS @DF-UKS iter 7: -193.05212256647394 -1.13687e-12 5.90302e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.842170943E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.842170943E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322887 2Ap -10.449839 3Ap -10.350505 4Ap -10.350420 5Ap -1.181126 6Ap -0.900966 7Ap -0.841870 8Ap -0.650549 9Ap -0.574847 1App -0.573344 10Ap -0.563336 2App -0.513133 11Ap -0.498348 12Ap -0.484437 3App -0.443102 13Ap -0.352414 Alpha Virtual: 4App 0.065859 14Ap 0.101109 15Ap 0.148991 16Ap 0.170122 5App 0.171407 17Ap 0.184669 6App 0.185195 18Ap 0.256994 19Ap 0.322006 20Ap 0.337936 7App 0.396609 21Ap 0.408259 8App 0.414814 22Ap 0.436654 23Ap 0.546101 9App 0.557558 24Ap 0.573379 25Ap 0.623330 26Ap 0.642165 10App 0.657581 11App 0.660135 27Ap 0.664280 28Ap 0.677068 29Ap 0.715047 30Ap 0.729253 31Ap 0.790148 32Ap 0.895281 33Ap 0.938445 12App 1.005775 34Ap 1.021815 35Ap 1.146305 36Ap 1.612434 37Ap 2.259747 13App 2.260883 14App 2.293392 38Ap 2.296065 39Ap 2.309482 40Ap 2.332326 15App 2.670180 41Ap 2.797096 42Ap 2.873435 43Ap 2.963056 44Ap 2.966993 16App 2.971410 45Ap 3.080437 17App 3.087295 46Ap 3.241471 18App 4.996198 47Ap 5.066333 48Ap 5.084128 49Ap 23.613430 50Ap 23.829535 51Ap 23.853385 52Ap 50.420913 Beta Occupied: 1Ap -19.322887 2Ap -10.449839 3Ap -10.350505 4Ap -10.350420 5Ap -1.181126 6Ap -0.900966 7Ap -0.841870 8Ap -0.650549 9Ap -0.574847 1App -0.573344 10Ap -0.563336 2App -0.513133 11Ap -0.498348 12Ap -0.484437 3App -0.443102 13Ap -0.352414 Beta Virtual: 4App 0.065859 14Ap 0.101109 15Ap 0.148991 16Ap 0.170122 5App 0.171407 17Ap 0.184669 6App 0.185195 18Ap 0.256994 19Ap 0.322006 20Ap 0.337936 7App 0.396609 21Ap 0.408259 8App 0.414814 22Ap 0.436654 23Ap 0.546101 9App 0.557558 24Ap 0.573379 25Ap 0.623330 26Ap 0.642165 10App 0.657581 11App 0.660135 27Ap 0.664280 28Ap 0.677068 29Ap 0.715047 30Ap 0.729253 31Ap 0.790148 32Ap 0.895281 33Ap 0.938445 12App 1.005775 34Ap 1.021815 35Ap 1.146305 36Ap 1.612434 37Ap 2.259747 13App 2.260883 14App 2.293392 38Ap 2.296065 39Ap 2.309482 40Ap 2.332326 15App 2.670180 41Ap 2.797096 42Ap 2.873435 43Ap 2.963056 44Ap 2.966993 16App 2.971410 45Ap 3.080437 17App 3.087295 46Ap 3.241471 18App 4.996198 47Ap 5.066333 48Ap 5.084128 49Ap 23.613430 50Ap 23.829535 51Ap 23.853385 52Ap 50.420913 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212256647394 => Energetics <= Nuclear Repulsion Energy = 118.9856357399066269 One-Electron Energy = -496.1561244156329167 Two-Electron Energy = 202.9807605907060122 DFT Exchange-Correlation Energy = -18.9891886941459873 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267942126923527 Total Energy = -193.0521225664739120 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8941 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6846 Z: 0.0000 Dipole Moment: [e a0] X: -0.2668 Y: -1.2095 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6782 Y: -3.0742 Z: 0.0000 Total: 3.1481 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:54:19 2021 Module time: user time = 201.26 seconds = 3.35 minutes system time = 0.96 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 13474.15 seconds = 224.57 minutes system time = 66.63 seconds = 1.11 minutes total time = 3661 seconds = 61.02 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.097203063468 -0.406810584287 0.000000000000 1.007825032230 H 1.076716302190 -1.568662535687 0.878738567283 1.007825032230 H 1.076716302190 -1.568662535687 -0.878738567283 1.007825032230 H -1.435611601418 -1.536307137686 0.000000000000 1.007825032230 H -1.921999750218 -0.071111978695 0.877112069729 1.007825032230 H -1.921999750218 -0.071111978695 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33802 B = 0.28200 C = 0.16298 [cm^-1] Rotational constants: A = 10133.72464 B = 8454.03856 C = 4885.89505 [MHz] Nuclear repulsion = 119.000322046093387 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4098272990E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05293203694811 -1.93053e+02 4.62933e-05 @DF-UKS iter 1: -193.05212095390118 8.11083e-04 6.46002e-06 DIIS @DF-UKS iter 2: -193.05212104430211 -9.04009e-08 2.88156e-06 DIIS @DF-UKS iter 3: -193.05212105108990 -6.78779e-09 2.09192e-06 DIIS @DF-UKS iter 4: -193.05212105586924 -4.77934e-09 4.33565e-07 DIIS @DF-UKS iter 5: -193.05212105614697 -2.77737e-10 1.36023e-07 DIIS @DF-UKS iter 6: -193.05212105618443 -3.74598e-11 2.27621e-08 DIIS @DF-UKS iter 7: -193.05212105618551 -1.08002e-12 5.83426e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 4.973799150E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 4.973799150E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322905 2Ap -10.449801 3Ap -10.350420 4Ap -10.350097 5Ap -1.181135 6Ap -0.901030 7Ap -0.842004 8Ap -0.650508 9Ap -0.574857 1App -0.573456 10Ap -0.563440 2App -0.513335 11Ap -0.498422 12Ap -0.484493 3App -0.443167 13Ap -0.352392 Alpha Virtual: 4App 0.065898 14Ap 0.101175 15Ap 0.149068 16Ap 0.170253 5App 0.171453 17Ap 0.184801 6App 0.185202 18Ap 0.256941 19Ap 0.322081 20Ap 0.337902 7App 0.396893 21Ap 0.408256 8App 0.414826 22Ap 0.436543 23Ap 0.545975 9App 0.557574 24Ap 0.573429 25Ap 0.623534 26Ap 0.642743 10App 0.657670 11App 0.660399 27Ap 0.664467 28Ap 0.677398 29Ap 0.715141 30Ap 0.729275 31Ap 0.790262 32Ap 0.895298 33Ap 0.938436 12App 1.005756 34Ap 1.021572 35Ap 1.146307 36Ap 1.612280 37Ap 2.259964 13App 2.260837 14App 2.293388 38Ap 2.296103 39Ap 2.309712 40Ap 2.332646 15App 2.670244 41Ap 2.797136 42Ap 2.873127 43Ap 2.962823 44Ap 2.966839 16App 2.971749 45Ap 3.080773 17App 3.087661 46Ap 3.241687 18App 4.996183 47Ap 5.066328 48Ap 5.084154 49Ap 23.613755 50Ap 23.829788 51Ap 23.853548 52Ap 50.420840 Beta Occupied: 1Ap -19.322905 2Ap -10.449801 3Ap -10.350420 4Ap -10.350097 5Ap -1.181135 6Ap -0.901030 7Ap -0.842004 8Ap -0.650508 9Ap -0.574857 1App -0.573456 10Ap -0.563440 2App -0.513335 11Ap -0.498422 12Ap -0.484493 3App -0.443167 13Ap -0.352392 Beta Virtual: 4App 0.065898 14Ap 0.101175 15Ap 0.149068 16Ap 0.170253 5App 0.171453 17Ap 0.184801 6App 0.185202 18Ap 0.256941 19Ap 0.322081 20Ap 0.337902 7App 0.396893 21Ap 0.408256 8App 0.414826 22Ap 0.436543 23Ap 0.545975 9App 0.557574 24Ap 0.573429 25Ap 0.623534 26Ap 0.642743 10App 0.657670 11App 0.660399 27Ap 0.664467 28Ap 0.677398 29Ap 0.715141 30Ap 0.729275 31Ap 0.790262 32Ap 0.895298 33Ap 0.938436 12App 1.005756 34Ap 1.021572 35Ap 1.146307 36Ap 1.612280 37Ap 2.259964 13App 2.260837 14App 2.293388 38Ap 2.296103 39Ap 2.309712 40Ap 2.332646 15App 2.670244 41Ap 2.797136 42Ap 2.873127 43Ap 2.962823 44Ap 2.966839 16App 2.971749 45Ap 3.080773 17App 3.087661 46Ap 3.241687 18App 4.996183 47Ap 5.066328 48Ap 5.084154 49Ap 23.613755 50Ap 23.829788 51Ap 23.853548 52Ap 50.420840 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212105618551 => Energetics <= Nuclear Repulsion Energy = 119.0003220460933875 One-Electron Energy = -496.1842031813170024 Two-Electron Energy = 202.9951793253619314 DFT Exchange-Correlation Energy = -18.9902157934814042 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267965471575813 Total Energy = -193.0521210561855128 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6970 Y: 3.6809 Z: 0.0000 Dipole Moment: [e a0] X: -0.2665 Y: -1.2090 Z: 0.0000 Total: 1.2380 Dipole Moment: [D] X: -0.6775 Y: -3.0729 Z: 0.0000 Total: 3.1467 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:55:13 2021 Module time: user time = 200.98 seconds = 3.35 minutes system time = 1.02 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 13675.17 seconds = 227.92 minutes system time = 67.65 seconds = 1.13 minutes total time = 3715 seconds = 61.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.101982030379 -0.406486796215 0.000000000000 1.007825032230 H 1.075846816136 -1.568484640609 0.878738567283 1.007825032230 H 1.075846816136 -1.568484640609 -0.878738567283 1.007825032230 H -1.436485674834 -1.536487424407 0.000000000000 1.007825032230 H -1.923082710912 -0.071361624449 0.877112069729 1.007825032230 H -1.923082710912 -0.071361624449 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33801 B = 0.28188 C = 0.16293 [cm^-1] Rotational constants: A = 10133.28539 B = 8450.58174 C = 4884.63818 [MHz] Nuclear repulsion = 118.975216552170920 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4116982324E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05131067586211 -1.93051e+02 4.60878e-05 @DF-UKS iter 1: -193.05212178611498 -8.11110e-04 6.46003e-06 DIIS @DF-UKS iter 2: -193.05212187677557 -9.06606e-08 2.87317e-06 DIIS @DF-UKS iter 3: -193.05212188358121 -6.80564e-09 2.07884e-06 DIIS @DF-UKS iter 4: -193.05212188830092 -4.71971e-09 4.38017e-07 DIIS @DF-UKS iter 5: -193.05212188858206 -2.81148e-10 1.36443e-07 DIIS @DF-UKS iter 6: -193.05212188862009 -3.80282e-11 2.28417e-08 DIIS @DF-UKS iter 7: -193.05212188862129 -1.19371e-12 5.85702e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -4.618527782E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -4.618527782E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322889 2Ap -10.449852 3Ap -10.350580 4Ap -10.350532 5Ap -1.181111 6Ap -0.900949 7Ap -0.841765 8Ap -0.650458 9Ap -0.574831 1App -0.573418 10Ap -0.563148 2App -0.513268 11Ap -0.498308 12Ap -0.484179 3App -0.443143 13Ap -0.352400 Alpha Virtual: 4App 0.065877 14Ap 0.101097 15Ap 0.149000 16Ap 0.170076 5App 0.171431 17Ap 0.184450 6App 0.185179 18Ap 0.256941 19Ap 0.321907 20Ap 0.337835 7App 0.396751 21Ap 0.408338 8App 0.414855 22Ap 0.436338 23Ap 0.546071 9App 0.557554 24Ap 0.573308 25Ap 0.623443 26Ap 0.641594 10App 0.657502 11App 0.660354 27Ap 0.664154 28Ap 0.676502 29Ap 0.715111 30Ap 0.729182 31Ap 0.790194 32Ap 0.895300 33Ap 0.938449 12App 1.005769 34Ap 1.021842 35Ap 1.146259 36Ap 1.612297 37Ap 2.259600 13App 2.260834 14App 2.293353 38Ap 2.295932 39Ap 2.309310 40Ap 2.332353 15App 2.670178 41Ap 2.796990 42Ap 2.873699 43Ap 2.962643 44Ap 2.966989 16App 2.971494 45Ap 3.079896 17App 3.087516 46Ap 3.241195 18App 4.996195 47Ap 5.066307 48Ap 5.084118 49Ap 23.613416 50Ap 23.829426 51Ap 23.853143 52Ap 50.420873 Beta Occupied: 1Ap -19.322889 2Ap -10.449852 3Ap -10.350580 4Ap -10.350532 5Ap -1.181111 6Ap -0.900949 7Ap -0.841765 8Ap -0.650458 9Ap -0.574831 1App -0.573418 10Ap -0.563148 2App -0.513268 11Ap -0.498308 12Ap -0.484179 3App -0.443143 13Ap -0.352400 Beta Virtual: 4App 0.065877 14Ap 0.101097 15Ap 0.149000 16Ap 0.170076 5App 0.171431 17Ap 0.184450 6App 0.185179 18Ap 0.256941 19Ap 0.321907 20Ap 0.337835 7App 0.396751 21Ap 0.408338 8App 0.414855 22Ap 0.436338 23Ap 0.546071 9App 0.557554 24Ap 0.573308 25Ap 0.623443 26Ap 0.641594 10App 0.657502 11App 0.660354 27Ap 0.664154 28Ap 0.676502 29Ap 0.715111 30Ap 0.729182 31Ap 0.790194 32Ap 0.895300 33Ap 0.938449 12App 1.005769 34Ap 1.021842 35Ap 1.146259 36Ap 1.612297 37Ap 2.259600 13App 2.260834 14App 2.293353 38Ap 2.295932 39Ap 2.309310 40Ap 2.332353 15App 2.670178 41Ap 2.796990 42Ap 2.873699 43Ap 2.962643 44Ap 2.966989 16App 2.971494 45Ap 3.079896 17App 3.087516 46Ap 3.241195 18App 4.996195 47Ap 5.066307 48Ap 5.084118 49Ap 23.613416 50Ap 23.829426 51Ap 23.853143 52Ap 50.420873 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212188862129 => Energetics <= Nuclear Repulsion Energy = 118.9752165521709202 One-Electron Energy = -496.1361924494744926 Two-Electron Energy = 202.9706998221905110 DFT Exchange-Correlation Energy = -18.9886391033467810 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267932898386165 Total Energy = -193.0521218886212012 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 4App 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6956 Y: 3.6806 Z: 0.0000 Dipole Moment: [e a0] X: -0.2679 Y: -1.2092 Z: 0.0000 Total: 1.2385 Dipole Moment: [D] X: -0.6809 Y: -3.0736 Z: 0.0000 Total: 3.1481 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:56:08 2021 Module time: user time = 200.81 seconds = 3.35 minutes system time = 1.03 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 13876.03 seconds = 231.27 minutes system time = 68.68 seconds = 1.14 minutes total time = 3770 seconds = 62.83 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.408615451663 0.000000000000 1.007825032230 H 1.076541841756 -1.567448452443 0.878738567283 1.007825032230 H 1.076541841756 -1.567448452443 -0.878738567283 1.007825032230 H -1.435802189936 -1.536352337364 0.000000000000 1.007825032230 H -1.922924737253 -0.071401028412 0.877112069729 1.007825032230 H -1.922924737253 -0.071401028412 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33806 B = 0.28192 C = 0.16296 [cm^-1] Rotational constants: A = 10134.75025 B = 8451.75550 C = 4885.37073 [MHz] Nuclear repulsion = 118.994089228482224 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1733 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4054148577E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05273608907487 -1.93053e+02 2.46669e-05 @DF-UKS iter 1: -193.05212298226019 6.13107e-04 4.51308e-06 DIIS @DF-UKS iter 2: -193.05212300668899 -2.44288e-08 4.57466e-06 DIIS @DF-UKS iter 3: -193.05212302909729 -2.24083e-08 1.07162e-06 DIIS @DF-UKS iter 4: -193.05212303045528 -1.35799e-09 3.13092e-07 DIIS @DF-UKS iter 5: -193.05212303061410 -1.58821e-10 7.40116e-08 DIIS @DF-UKS iter 6: -193.05212303063274 -1.86446e-11 1.58663e-08 DIIS @DF-UKS iter 7: -193.05212303063331 -5.68434e-13 5.20066e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 0.000000000E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 0.000000000E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322867 2Ap -10.449814 3Ap -10.350516 4Ap -10.350076 5Ap -1.181093 6Ap -0.901030 7Ap -0.841958 8Ap -0.650574 9Ap -0.574781 1App -0.573507 10Ap -0.563325 2App -0.513426 11Ap -0.498292 12Ap -0.484440 3App -0.443172 13Ap -0.352365 Alpha Virtual: 4App 0.065921 14Ap 0.101180 15Ap 0.149039 16Ap 0.170177 5App 0.171476 17Ap 0.184730 6App 0.185193 18Ap 0.256994 19Ap 0.321917 20Ap 0.337894 7App 0.397008 21Ap 0.408319 8App 0.414936 22Ap 0.436529 23Ap 0.546191 9App 0.557575 24Ap 0.573505 25Ap 0.623734 26Ap 0.642365 10App 0.657597 11App 0.660591 27Ap 0.664394 28Ap 0.677168 29Ap 0.715177 30Ap 0.729256 31Ap 0.790319 32Ap 0.895154 33Ap 0.938513 12App 1.005776 34Ap 1.021783 35Ap 1.146300 36Ap 1.612280 37Ap 2.259993 13App 2.260839 14App 2.293377 38Ap 2.295969 39Ap 2.309868 40Ap 2.332713 15App 2.670244 41Ap 2.796874 42Ap 2.873596 43Ap 2.962798 44Ap 2.967053 16App 2.971813 45Ap 3.080022 17App 3.087864 46Ap 3.241617 18App 4.996211 47Ap 5.066327 48Ap 5.084139 49Ap 23.613758 50Ap 23.829788 51Ap 23.853400 52Ap 50.420888 Beta Occupied: 1Ap -19.322867 2Ap -10.449814 3Ap -10.350516 4Ap -10.350076 5Ap -1.181093 6Ap -0.901030 7Ap -0.841958 8Ap -0.650574 9Ap -0.574781 1App -0.573507 10Ap -0.563325 2App -0.513426 11Ap -0.498292 12Ap -0.484440 3App -0.443172 13Ap -0.352365 Beta Virtual: 4App 0.065921 14Ap 0.101180 15Ap 0.149039 16Ap 0.170177 5App 0.171476 17Ap 0.184730 6App 0.185193 18Ap 0.256994 19Ap 0.321917 20Ap 0.337894 7App 0.397008 21Ap 0.408319 8App 0.414936 22Ap 0.436529 23Ap 0.546191 9App 0.557575 24Ap 0.573505 25Ap 0.623734 26Ap 0.642365 10App 0.657597 11App 0.660591 27Ap 0.664394 28Ap 0.677168 29Ap 0.715177 30Ap 0.729256 31Ap 0.790319 32Ap 0.895154 33Ap 0.938513 12App 1.005776 34Ap 1.021783 35Ap 1.146300 36Ap 1.612280 37Ap 2.259993 13App 2.260839 14App 2.293377 38Ap 2.295969 39Ap 2.309868 40Ap 2.332713 15App 2.670244 41Ap 2.796874 42Ap 2.873596 43Ap 2.962798 44Ap 2.967053 16App 2.971813 45Ap 3.080022 17App 3.087864 46Ap 3.241617 18App 4.996211 47Ap 5.066327 48Ap 5.084139 49Ap 23.613758 50Ap 23.829788 51Ap 23.853400 52Ap 50.420888 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212303063331 => Energetics <= Nuclear Repulsion Energy = 118.9940892284822240 One-Electron Energy = -496.1723039098570780 Two-Electron Energy = 202.9893198842206061 DFT Exchange-Correlation Energy = -18.9900254298272095 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267971963481508 Total Energy = -193.0521230306333109 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 4App 0.0000000 LUNO+3 : 16 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6807 Z: 0.0000 Dipole Moment: [e a0] X: -0.2668 Y: -1.2091 Z: 0.0000 Total: 1.2382 Dipole Moment: [D] X: -0.6782 Y: -3.0733 Z: 0.0000 Total: 3.1472 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:57:02 2021 Module time: user time = 200.64 seconds = 3.34 minutes system time = 0.97 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 14076.71 seconds = 234.61 minutes system time = 69.66 seconds = 1.16 minutes total time = 3824 seconds = 63.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.404681928839 0.000000000000 1.007825032230 H 1.076021276569 -1.569698723853 0.878738567283 1.007825032230 H 1.076021276569 -1.569698723853 -0.878738567283 1.007825032230 H -1.436295086316 -1.536442224728 0.000000000000 1.007825032230 H -1.922157723877 -0.071072574732 0.877112069729 1.007825032230 H -1.922157723877 -0.071072574732 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33798 B = 0.28196 C = 0.16295 [cm^-1] Rotational constants: A = 10132.25667 B = 8452.86654 C = 4885.16234 [MHz] Nuclear repulsion = 118.981421076025200 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4161163590E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05150800215137 -1.93052e+02 2.46554e-05 @DF-UKS iter 1: -193.05212272210707 -6.14720e-04 4.53443e-06 DIIS @DF-UKS iter 2: -193.05212274659652 -2.44895e-08 4.60667e-06 DIIS @DF-UKS iter 3: -193.05212276936265 -2.27661e-08 1.07152e-06 DIIS @DF-UKS iter 4: -193.05212277071649 -1.35384e-09 3.17875e-07 DIIS @DF-UKS iter 5: -193.05212277087924 -1.62743e-10 7.36919e-08 DIIS @DF-UKS iter 6: -193.05212277089765 -1.84173e-11 1.59507e-08 DIIS @DF-UKS iter 7: -193.05212277089851 -8.52651e-13 5.24836e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.460698725E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.460698725E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322926 2Ap -10.449839 3Ap -10.350556 4Ap -10.350482 5Ap -1.181153 6Ap -0.900949 7Ap -0.841810 8Ap -0.650392 9Ap -0.574906 1App -0.573367 10Ap -0.563261 2App -0.513176 11Ap -0.498437 12Ap -0.484233 3App -0.443138 13Ap -0.352427 Alpha Virtual: 4App 0.065854 14Ap 0.101091 15Ap 0.149029 16Ap 0.170154 5App 0.171407 17Ap 0.184519 6App 0.185188 18Ap 0.256888 19Ap 0.322071 20Ap 0.337844 7App 0.396634 21Ap 0.408275 8App 0.414748 22Ap 0.436354 23Ap 0.545850 9App 0.557553 24Ap 0.573234 25Ap 0.623237 26Ap 0.641985 10App 0.657566 11App 0.660172 27Ap 0.664230 28Ap 0.676717 29Ap 0.715076 30Ap 0.729201 31Ap 0.790138 32Ap 0.895443 33Ap 0.938372 12App 1.005748 34Ap 1.021631 35Ap 1.146266 36Ap 1.612298 37Ap 2.259570 13App 2.260834 14App 2.293366 38Ap 2.296066 39Ap 2.309145 40Ap 2.332286 15App 2.670178 41Ap 2.797250 42Ap 2.873234 43Ap 2.962666 44Ap 2.966778 16App 2.971428 45Ap 3.080651 17App 3.087313 46Ap 3.241270 18App 4.996167 47Ap 5.066308 48Ap 5.084133 49Ap 23.613412 50Ap 23.829425 51Ap 23.853289 52Ap 50.420825 Beta Occupied: 1Ap -19.322926 2Ap -10.449839 3Ap -10.350556 4Ap -10.350482 5Ap -1.181153 6Ap -0.900949 7Ap -0.841810 8Ap -0.650392 9Ap -0.574906 1App -0.573367 10Ap -0.563261 2App -0.513176 11Ap -0.498437 12Ap -0.484233 3App -0.443138 13Ap -0.352427 Beta Virtual: 4App 0.065854 14Ap 0.101091 15Ap 0.149029 16Ap 0.170154 5App 0.171407 17Ap 0.184519 6App 0.185188 18Ap 0.256888 19Ap 0.322071 20Ap 0.337844 7App 0.396634 21Ap 0.408275 8App 0.414748 22Ap 0.436354 23Ap 0.545850 9App 0.557553 24Ap 0.573234 25Ap 0.623237 26Ap 0.641985 10App 0.657566 11App 0.660172 27Ap 0.664230 28Ap 0.676717 29Ap 0.715076 30Ap 0.729201 31Ap 0.790138 32Ap 0.895443 33Ap 0.938372 12App 1.005748 34Ap 1.021631 35Ap 1.146266 36Ap 1.612298 37Ap 2.259570 13App 2.260834 14App 2.293366 38Ap 2.296066 39Ap 2.309145 40Ap 2.332286 15App 2.670178 41Ap 2.797250 42Ap 2.873234 43Ap 2.962666 44Ap 2.966778 16App 2.971428 45Ap 3.080651 17App 3.087313 46Ap 3.241270 18App 4.996167 47Ap 5.066308 48Ap 5.084133 49Ap 23.613412 50Ap 23.829425 51Ap 23.853289 52Ap 50.420825 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212277089851 => Energetics <= Nuclear Repulsion Energy = 118.9814210760251996 One-Electron Energy = -496.1480472446620524 Two-Electron Energy = 202.9765378996073082 DFT Exchange-Correlation Energy = -18.9888271319632800 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267926300943289 Total Energy = -193.0521227708985066 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6959 Y: 3.6808 Z: 0.0000 Dipole Moment: [e a0] X: -0.2676 Y: -1.2091 Z: 0.0000 Total: 1.2383 Dipole Moment: [D] X: -0.6802 Y: -3.0732 Z: 0.0000 Total: 3.1475 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:57:57 2021 Module time: user time = 200.80 seconds = 3.35 minutes system time = 1.05 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 14277.55 seconds = 237.96 minutes system time = 70.71 seconds = 1.18 minutes total time = 3879 seconds = 64.65 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 22 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.074910535071 -1.568154844225 0.878738567283 1.007825032230 H 1.074910535071 -1.568154844225 -0.878738567283 1.007825032230 H -1.434894305263 -1.536596648755 0.000000000000 1.007825032230 H -1.921747372904 -0.071555861641 0.877112069729 1.007825032230 H -1.921747372904 -0.071555861641 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33802 B = 0.28202 C = 0.16298 [cm^-1] Rotational constants: A = 10133.62106 B = 8454.68681 C = 4886.08748 [MHz] Nuclear repulsion = 118.997625837729160 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4090107887E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05248072086744 -1.93052e+02 1.87350e-05 @DF-UKS iter 1: -193.05212389690354 3.56824e-04 3.98727e-06 DIIS @DF-UKS iter 2: -193.05212392651919 -2.96156e-08 2.00476e-06 DIIS @DF-UKS iter 3: -193.05212393230829 -5.78910e-09 6.06845e-07 DIIS @DF-UKS iter 4: -193.05212393275031 -4.42014e-10 4.39628e-07 DIIS @DF-UKS iter 5: -193.05212393296472 -2.14413e-10 6.40647e-08 DIIS @DF-UKS iter 6: -193.05212393297467 -9.94760e-12 1.59577e-08 DIIS @DF-UKS iter 7: -193.05212393297541 -7.38964e-13 3.95527e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -5.329070518E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -5.329070518E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322862 2Ap -10.449773 3Ap -10.350433 4Ap -10.350296 5Ap -1.181100 6Ap -0.901075 7Ap -0.841933 8Ap -0.650379 9Ap -0.574762 1App -0.573570 10Ap -0.563361 2App -0.513463 11Ap -0.498338 12Ap -0.484413 3App -0.443179 13Ap -0.352342 Alpha Virtual: 4App 0.065973 14Ap 0.101130 15Ap 0.149109 16Ap 0.170161 5App 0.171423 17Ap 0.184632 6App 0.185187 18Ap 0.256916 19Ap 0.322058 20Ap 0.337784 7App 0.396674 21Ap 0.408142 8App 0.415038 22Ap 0.436504 23Ap 0.546027 9App 0.557504 24Ap 0.573350 25Ap 0.623611 26Ap 0.642230 10App 0.657739 11App 0.660431 27Ap 0.664272 28Ap 0.676967 29Ap 0.715203 30Ap 0.729240 31Ap 0.790270 32Ap 0.895227 33Ap 0.938438 12App 1.005750 34Ap 1.021758 35Ap 1.146292 36Ap 1.612280 37Ap 2.259787 13App 2.260802 14App 2.293273 38Ap 2.296146 39Ap 2.309468 40Ap 2.332633 15App 2.670285 41Ap 2.796914 42Ap 2.873346 43Ap 2.962560 44Ap 2.966786 16App 2.971661 45Ap 3.080321 17App 3.087901 46Ap 3.241784 18App 4.996210 47Ap 5.066346 48Ap 5.084149 49Ap 23.613664 50Ap 23.829798 51Ap 23.853403 52Ap 50.420879 Beta Occupied: 1Ap -19.322862 2Ap -10.449773 3Ap -10.350433 4Ap -10.350296 5Ap -1.181100 6Ap -0.901075 7Ap -0.841933 8Ap -0.650379 9Ap -0.574762 1App -0.573570 10Ap -0.563361 2App -0.513463 11Ap -0.498338 12Ap -0.484413 3App -0.443179 13Ap -0.352342 Beta Virtual: 4App 0.065973 14Ap 0.101130 15Ap 0.149109 16Ap 0.170161 5App 0.171423 17Ap 0.184632 6App 0.185187 18Ap 0.256916 19Ap 0.322058 20Ap 0.337784 7App 0.396674 21Ap 0.408142 8App 0.415038 22Ap 0.436504 23Ap 0.546027 9App 0.557504 24Ap 0.573350 25Ap 0.623611 26Ap 0.642230 10App 0.657739 11App 0.660431 27Ap 0.664272 28Ap 0.676967 29Ap 0.715203 30Ap 0.729240 31Ap 0.790270 32Ap 0.895227 33Ap 0.938438 12App 1.005750 34Ap 1.021758 35Ap 1.146292 36Ap 1.612280 37Ap 2.259787 13App 2.260802 14App 2.293273 38Ap 2.296146 39Ap 2.309468 40Ap 2.332633 15App 2.670285 41Ap 2.796914 42Ap 2.873346 43Ap 2.962560 44Ap 2.966786 16App 2.971661 45Ap 3.080321 17App 3.087901 46Ap 3.241784 18App 4.996210 47Ap 5.066346 48Ap 5.084149 49Ap 23.613664 50Ap 23.829798 51Ap 23.853403 52Ap 50.420879 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212393297541 => Energetics <= Nuclear Repulsion Energy = 118.9976258377291600 One-Electron Energy = -496.1794224555648043 Two-Electron Energy = 202.9926871038700256 DFT Exchange-Correlation Energy = -18.9898088041556541 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267943851459263 Total Energy = -193.0521239329753200 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6962 Y: 3.6809 Z: 0.0000 Dipole Moment: [e a0] X: -0.2673 Y: -1.2089 Z: 0.0000 Total: 1.2381 Dipole Moment: [D] X: -0.6795 Y: -3.0727 Z: 0.0000 Total: 3.1470 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:58:51 2021 Module time: user time = 200.59 seconds = 3.34 minutes system time = 1.01 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 14478.18 seconds = 241.30 minutes system time = 71.72 seconds = 1.20 minutes total time = 3933 seconds = 65.55 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 23 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.077652583255 -1.568992332071 0.878738567283 1.007825032230 H 1.077652583255 -1.568992332071 -0.878738567283 1.007825032230 H -1.437202970989 -1.536197913337 0.000000000000 1.007825032230 H -1.923335088226 -0.070917741503 0.877112069729 1.007825032230 H -1.923335088226 -0.070917741503 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33801 B = 0.28186 C = 0.16293 [cm^-1] Rotational constants: A = 10133.38832 B = 8449.93457 C = 4884.44586 [MHz] Nuclear repulsion = 118.977878138447608 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4125143272E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05176373012353 -1.93052e+02 1.87271e-05 @DF-UKS iter 1: -193.05212367119839 -3.59941e-04 3.98466e-06 DIIS @DF-UKS iter 2: -193.05212370084860 -2.96502e-08 1.99815e-06 DIIS @DF-UKS iter 3: -193.05212370662218 -5.77359e-09 5.89206e-07 DIIS @DF-UKS iter 4: -193.05212370705112 -4.28940e-10 4.30243e-07 DIIS @DF-UKS iter 5: -193.05212370725599 -2.04864e-10 6.59283e-08 DIIS @DF-UKS iter 6: -193.05212370726582 -9.83391e-12 1.59943e-08 DIIS @DF-UKS iter 7: -193.05212370726667 -8.52651e-13 3.96348e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -6.039613254E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -6.039613254E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322932 2Ap -10.449881 3Ap -10.350567 4Ap -10.350335 5Ap -1.181146 6Ap -0.900903 7Ap -0.841835 8Ap -0.650587 9Ap -0.574925 1App -0.573303 10Ap -0.563227 2App -0.513140 11Ap -0.498391 12Ap -0.484260 3App -0.443130 13Ap -0.352449 Alpha Virtual: 4App 0.065802 14Ap 0.101142 15Ap 0.148960 16Ap 0.170171 5App 0.171460 17Ap 0.184618 6App 0.185194 18Ap 0.256966 19Ap 0.321929 20Ap 0.337953 7App 0.396968 21Ap 0.408452 8App 0.414644 22Ap 0.436379 23Ap 0.546018 9App 0.557624 24Ap 0.573388 25Ap 0.623366 26Ap 0.642115 10App 0.657432 11App 0.660324 27Ap 0.664352 28Ap 0.676915 29Ap 0.715049 30Ap 0.729216 31Ap 0.790186 32Ap 0.895372 33Ap 0.938447 12App 1.005775 34Ap 1.021655 35Ap 1.146274 36Ap 1.612297 37Ap 2.259775 13App 2.260870 14App 2.293469 38Ap 2.295889 39Ap 2.309546 40Ap 2.332362 15App 2.670136 41Ap 2.797212 42Ap 2.873483 43Ap 2.962903 44Ap 2.967048 16App 2.971581 45Ap 3.080355 17App 3.087275 46Ap 3.241104 18App 4.996168 47Ap 5.066289 48Ap 5.084124 49Ap 23.613506 50Ap 23.829414 51Ap 23.853284 52Ap 50.420834 Beta Occupied: 1Ap -19.322932 2Ap -10.449881 3Ap -10.350567 4Ap -10.350335 5Ap -1.181146 6Ap -0.900903 7Ap -0.841835 8Ap -0.650587 9Ap -0.574925 1App -0.573303 10Ap -0.563227 2App -0.513140 11Ap -0.498391 12Ap -0.484260 3App -0.443130 13Ap -0.352449 Beta Virtual: 4App 0.065802 14Ap 0.101142 15Ap 0.148960 16Ap 0.170171 5App 0.171460 17Ap 0.184618 6App 0.185194 18Ap 0.256966 19Ap 0.321929 20Ap 0.337953 7App 0.396968 21Ap 0.408452 8App 0.414644 22Ap 0.436379 23Ap 0.546018 9App 0.557624 24Ap 0.573388 25Ap 0.623366 26Ap 0.642115 10App 0.657432 11App 0.660324 27Ap 0.664352 28Ap 0.676915 29Ap 0.715049 30Ap 0.729216 31Ap 0.790186 32Ap 0.895372 33Ap 0.938447 12App 1.005775 34Ap 1.021655 35Ap 1.146274 36Ap 1.612297 37Ap 2.259775 13App 2.260870 14App 2.293469 38Ap 2.295889 39Ap 2.309546 40Ap 2.332362 15App 2.670136 41Ap 2.797212 42Ap 2.873483 43Ap 2.962903 44Ap 2.967048 16App 2.971581 45Ap 3.080355 17App 3.087275 46Ap 3.241104 18App 4.996168 47Ap 5.066289 48Ap 5.084124 49Ap 23.613506 50Ap 23.829414 51Ap 23.853284 52Ap 50.420834 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212370726667 => Energetics <= Nuclear Repulsion Energy = 118.9778781384476076 One-Electron Energy = -496.1409184868948614 Two-Electron Energy = 202.9731641093181906 DFT Exchange-Correlation Energy = -18.9890429066950475 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267954385574926 Total Energy = -193.0521237072665883 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 3App 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6964 Y: 3.6806 Z: 0.0000 Dipole Moment: [e a0] X: -0.2671 Y: -1.2093 Z: 0.0000 Total: 1.2384 Dipole Moment: [D] X: -0.6789 Y: -3.0737 Z: 0.0000 Total: 3.1478 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 19:59:46 2021 Module time: user time = 200.68 seconds = 3.34 minutes system time = 0.97 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 14678.90 seconds = 244.65 minutes system time = 72.69 seconds = 1.21 minutes total time = 3988 seconds = 66.47 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 24 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.569116228478 0.878738567283 1.007825032230 H 1.076281559163 -1.569116228478 -0.878738567283 1.007825032230 H -1.434156107963 -1.535407124198 0.000000000000 1.007825032230 H -1.923487495647 -0.071189239667 0.877112069729 1.007825032230 H -1.923487495647 -0.071189239667 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33803 B = 0.28192 C = 0.16295 [cm^-1] Rotational constants: A = 10133.86552 B = 8451.74703 C = 4885.16231 [MHz] Nuclear repulsion = 118.985606273395305 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4120622041E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05194663226615 -1.93052e+02 3.24590e-05 @DF-UKS iter 1: -193.05212327272091 -1.76640e-04 4.16805e-06 DIIS @DF-UKS iter 2: -193.05212331658799 -4.38671e-08 1.24555e-06 DIIS @DF-UKS iter 3: -193.05212331840971 -1.82172e-09 1.10440e-06 DIIS @DF-UKS iter 4: -193.05212331975497 -1.34526e-09 2.73978e-07 DIIS @DF-UKS iter 5: -193.05212331989981 -1.44837e-10 4.83235e-08 DIIS @DF-UKS iter 6: -193.05212331990447 -4.66116e-12 1.32566e-08 DIIS @DF-UKS iter 7: -193.05212331990504 -5.68434e-13 2.77608e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322871 2Ap -10.449813 3Ap -10.350482 4Ap -10.350401 5Ap -1.181098 6Ap -0.900999 7Ap -0.841847 8Ap -0.650475 9Ap -0.574857 1App -0.573302 10Ap -0.563403 2App -0.513116 11Ap -0.498396 12Ap -0.484486 3App -0.443094 13Ap -0.352379 Alpha Virtual: 4App 0.065845 14Ap 0.101129 15Ap 0.148985 16Ap 0.170232 5App 0.171400 17Ap 0.184659 6App 0.185186 18Ap 0.256944 19Ap 0.322114 20Ap 0.337881 7App 0.396734 21Ap 0.408293 8App 0.414736 22Ap 0.436551 23Ap 0.546289 9App 0.557601 24Ap 0.573222 25Ap 0.623365 26Ap 0.641887 10App 0.657422 11App 0.660268 27Ap 0.664431 28Ap 0.677031 29Ap 0.715132 30Ap 0.729239 31Ap 0.790162 32Ap 0.895472 33Ap 0.938446 12App 1.005792 34Ap 1.021553 35Ap 1.146298 36Ap 1.612140 37Ap 2.259741 13App 2.260866 14App 2.293411 38Ap 2.295840 39Ap 2.309395 40Ap 2.332613 15App 2.670175 41Ap 2.796919 42Ap 2.873597 43Ap 2.962725 44Ap 2.966958 16App 2.971429 45Ap 3.080179 17App 3.087293 46Ap 3.241931 18App 4.996211 47Ap 5.066346 48Ap 5.084162 49Ap 23.613540 50Ap 23.829495 51Ap 23.853368 52Ap 50.420838 Beta Occupied: 1Ap -19.322871 2Ap -10.449813 3Ap -10.350482 4Ap -10.350401 5Ap -1.181098 6Ap -0.900999 7Ap -0.841847 8Ap -0.650475 9Ap -0.574857 1App -0.573302 10Ap -0.563403 2App -0.513116 11Ap -0.498396 12Ap -0.484486 3App -0.443094 13Ap -0.352379 Beta Virtual: 4App 0.065845 14Ap 0.101129 15Ap 0.148985 16Ap 0.170232 5App 0.171400 17Ap 0.184659 6App 0.185186 18Ap 0.256944 19Ap 0.322114 20Ap 0.337881 7App 0.396734 21Ap 0.408293 8App 0.414736 22Ap 0.436551 23Ap 0.546289 9App 0.557601 24Ap 0.573222 25Ap 0.623365 26Ap 0.641887 10App 0.657422 11App 0.660268 27Ap 0.664431 28Ap 0.677031 29Ap 0.715132 30Ap 0.729239 31Ap 0.790162 32Ap 0.895472 33Ap 0.938446 12App 1.005792 34Ap 1.021553 35Ap 1.146298 36Ap 1.612140 37Ap 2.259741 13App 2.260866 14App 2.293411 38Ap 2.295840 39Ap 2.309395 40Ap 2.332613 15App 2.670175 41Ap 2.796919 42Ap 2.873597 43Ap 2.962725 44Ap 2.966958 16App 2.971429 45Ap 3.080179 17App 3.087293 46Ap 3.241931 18App 4.996211 47Ap 5.066346 48Ap 5.084162 49Ap 23.613540 50Ap 23.829495 51Ap 23.853368 52Ap 50.420838 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212331990504 => Energetics <= Nuclear Repulsion Energy = 118.9856062733953053 One-Electron Energy = -496.1562207866147673 Two-Electron Energy = 202.9809794911085703 DFT Exchange-Correlation Energy = -18.9892827629817873 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267944651876676 Total Energy = -193.0521233199050073 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6963 Y: 3.6805 Z: 0.0000 Dipole Moment: [e a0] X: -0.2672 Y: -1.2093 Z: 0.0000 Total: 1.2385 Dipole Moment: [D] X: -0.6791 Y: -3.0738 Z: 0.0000 Total: 3.1479 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:00:40 2021 Module time: user time = 200.74 seconds = 3.35 minutes system time = 1.07 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 14879.68 seconds = 247.99 minutes system time = 73.77 seconds = 1.23 minutes total time = 4042 seconds = 67.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 25 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568030947819 0.878738567283 1.007825032230 H 1.076281559163 -1.568030947819 -0.878738567283 1.007825032230 H -1.437941168289 -1.537387437894 0.000000000000 1.007825032230 H -1.921594965483 -0.071284363478 0.877112069729 1.007825032230 H -1.921594965483 -0.071284363478 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33801 B = 0.28196 C = 0.16296 [cm^-1] Rotational constants: A = 10133.14375 B = 8452.87319 C = 4885.37076 [MHz] Nuclear repulsion = 118.989908189672619 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4094628397E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05229820299490 -1.93052e+02 3.24589e-05 @DF-UKS iter 1: -193.05212287876554 1.75324e-04 4.17407e-06 DIIS @DF-UKS iter 2: -193.05212292269186 -4.39263e-08 1.26504e-06 DIIS @DF-UKS iter 3: -193.05212292450341 -1.81154e-09 1.13217e-06 DIIS @DF-UKS iter 4: -193.05212292591807 -1.41466e-09 2.68364e-07 DIIS @DF-UKS iter 5: -193.05212292606103 -1.42961e-10 4.75108e-08 DIIS @DF-UKS iter 6: -193.05212292606558 -4.54747e-12 1.32019e-08 DIIS @DF-UKS iter 7: -193.05212292606592 -3.41061e-13 2.70101e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322923 2Ap -10.449841 3Ap -10.350518 4Ap -10.350229 5Ap -1.181148 6Ap -0.900980 7Ap -0.841921 8Ap -0.650491 9Ap -0.574830 1App -0.573572 10Ap -0.563185 2App -0.513488 11Ap -0.498333 12Ap -0.484187 3App -0.443216 13Ap -0.352412 Alpha Virtual: 4App 0.065930 14Ap 0.101143 15Ap 0.149083 16Ap 0.170099 5App 0.171483 17Ap 0.184591 6App 0.185195 18Ap 0.256938 19Ap 0.321873 20Ap 0.337856 7App 0.396910 21Ap 0.408302 8App 0.414945 22Ap 0.436331 23Ap 0.545755 9App 0.557527 24Ap 0.573515 25Ap 0.623612 26Ap 0.642459 10App 0.657750 11App 0.660486 27Ap 0.664190 28Ap 0.676854 29Ap 0.715121 30Ap 0.729218 31Ap 0.790294 32Ap 0.895125 33Ap 0.938439 12App 1.005732 34Ap 1.021861 35Ap 1.146268 36Ap 1.612437 37Ap 2.259821 13App 2.260806 14App 2.293331 38Ap 2.296194 39Ap 2.309621 40Ap 2.332383 15App 2.670247 41Ap 2.797205 42Ap 2.873234 43Ap 2.962740 44Ap 2.966872 16App 2.971814 45Ap 3.080496 17App 3.087883 46Ap 3.240957 18App 4.996167 47Ap 5.066289 48Ap 5.084111 49Ap 23.613630 50Ap 23.829719 51Ap 23.853321 52Ap 50.420875 Beta Occupied: 1Ap -19.322923 2Ap -10.449841 3Ap -10.350518 4Ap -10.350229 5Ap -1.181148 6Ap -0.900980 7Ap -0.841921 8Ap -0.650491 9Ap -0.574830 1App -0.573572 10Ap -0.563185 2App -0.513488 11Ap -0.498333 12Ap -0.484187 3App -0.443216 13Ap -0.352412 Beta Virtual: 4App 0.065930 14Ap 0.101143 15Ap 0.149083 16Ap 0.170099 5App 0.171483 17Ap 0.184591 6App 0.185195 18Ap 0.256938 19Ap 0.321873 20Ap 0.337856 7App 0.396910 21Ap 0.408302 8App 0.414945 22Ap 0.436331 23Ap 0.545755 9App 0.557527 24Ap 0.573515 25Ap 0.623612 26Ap 0.642459 10App 0.657750 11App 0.660486 27Ap 0.664190 28Ap 0.676854 29Ap 0.715121 30Ap 0.729218 31Ap 0.790294 32Ap 0.895125 33Ap 0.938439 12App 1.005732 34Ap 1.021861 35Ap 1.146268 36Ap 1.612437 37Ap 2.259821 13App 2.260806 14App 2.293331 38Ap 2.296194 39Ap 2.309621 40Ap 2.332383 15App 2.670247 41Ap 2.797205 42Ap 2.873234 43Ap 2.962740 44Ap 2.966872 16App 2.971814 45Ap 3.080496 17App 3.087883 46Ap 3.240957 18App 4.996167 47Ap 5.066289 48Ap 5.084111 49Ap 23.613630 50Ap 23.829719 51Ap 23.853321 52Ap 50.420875 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212292606592 => Energetics <= Nuclear Repulsion Energy = 118.9899081896726187 One-Electron Energy = -496.1641376171683078 Two-Electron Energy = 202.9848810089204960 DFT Exchange-Correlation Energy = -18.9895698710317689 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267953635410529 Total Energy = -193.0521229260658913 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6963 Y: 3.6810 Z: 0.0000 Dipole Moment: [e a0] X: -0.2672 Y: -1.2089 Z: 0.0000 Total: 1.2381 Dipole Moment: [D] X: -0.6792 Y: -3.0727 Z: 0.0000 Total: 3.1468 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:01:35 2021 Module time: user time = 200.82 seconds = 3.35 minutes system time = 0.99 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 15080.55 seconds = 251.34 minutes system time = 74.76 seconds = 1.25 minutes total time = 4097 seconds = 68.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 26 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.876874920652 1.007825032230 H 1.076281559163 -1.568573588148 -0.876874920652 1.007825032230 H -1.436048638126 -1.536397281046 0.000000000000 1.007825032230 H -1.922541230565 -0.071236801572 0.877112069729 1.007825032230 H -1.922541230565 -0.071236801572 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33806 B = 0.28197 C = 0.16295 [cm^-1] Rotational constants: A = 10134.84483 B = 8453.24342 C = 4885.26686 [MHz] Nuclear repulsion = 118.998798273554769 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4103072755E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05298024194212 -1.93053e+02 4.07816e-05 @DF-UKS iter 1: -193.05212138091281 8.58861e-04 6.13556e-06 DIIS @DF-UKS iter 2: -193.05212144536210 -6.44493e-08 4.56658e-06 DIIS @DF-UKS iter 3: -193.05212146532580 -1.99637e-08 2.18649e-06 DIIS @DF-UKS iter 4: -193.05212147035098 -5.02519e-09 2.82570e-07 DIIS @DF-UKS iter 5: -193.05212147050634 -1.55353e-10 1.15485e-07 DIIS @DF-UKS iter 6: -193.05212147053550 -2.91607e-11 1.85570e-08 DIIS @DF-UKS iter 7: -193.05212147053658 -1.08002e-12 4.17545e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.684341886E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.684341886E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322882 2Ap -10.449816 3Ap -10.350501 4Ap -10.350001 5Ap -1.181108 6Ap -0.901072 7Ap -0.841994 8Ap -0.650568 9Ap -0.574992 1App -0.573466 10Ap -0.563305 2App -0.513369 11Ap -0.498436 12Ap -0.484381 3App -0.443163 13Ap -0.352392 Alpha Virtual: 4App 0.065931 14Ap 0.101179 15Ap 0.149096 16Ap 0.170164 5App 0.171593 17Ap 0.184693 6App 0.185193 18Ap 0.256939 19Ap 0.322076 20Ap 0.337959 7App 0.396834 21Ap 0.408281 8App 0.414900 22Ap 0.436569 23Ap 0.546061 9App 0.557623 24Ap 0.573730 25Ap 0.623837 26Ap 0.642496 10App 0.657665 11App 0.660787 27Ap 0.664318 28Ap 0.677055 29Ap 0.715226 30Ap 0.729264 31Ap 0.790236 32Ap 0.895300 33Ap 0.938418 12App 1.005783 34Ap 1.021562 35Ap 1.146251 36Ap 1.612393 37Ap 2.259807 13App 2.260988 14App 2.293478 38Ap 2.296019 39Ap 2.309712 40Ap 2.332799 15App 2.670205 41Ap 2.797087 42Ap 2.873451 43Ap 2.962991 44Ap 2.966956 16App 2.971551 45Ap 3.080554 17App 3.087601 46Ap 3.241719 18App 4.996205 47Ap 5.066348 48Ap 5.084162 49Ap 23.613780 50Ap 23.829774 51Ap 23.853508 52Ap 50.420891 Beta Occupied: 1Ap -19.322882 2Ap -10.449816 3Ap -10.350501 4Ap -10.350001 5Ap -1.181108 6Ap -0.901072 7Ap -0.841994 8Ap -0.650568 9Ap -0.574992 1App -0.573466 10Ap -0.563305 2App -0.513369 11Ap -0.498436 12Ap -0.484381 3App -0.443163 13Ap -0.352392 Beta Virtual: 4App 0.065931 14Ap 0.101179 15Ap 0.149096 16Ap 0.170164 5App 0.171593 17Ap 0.184693 6App 0.185193 18Ap 0.256939 19Ap 0.322076 20Ap 0.337959 7App 0.396834 21Ap 0.408281 8App 0.414900 22Ap 0.436569 23Ap 0.546061 9App 0.557623 24Ap 0.573730 25Ap 0.623837 26Ap 0.642496 10App 0.657665 11App 0.660787 27Ap 0.664318 28Ap 0.677055 29Ap 0.715226 30Ap 0.729264 31Ap 0.790236 32Ap 0.895300 33Ap 0.938418 12App 1.005783 34Ap 1.021562 35Ap 1.146251 36Ap 1.612393 37Ap 2.259807 13App 2.260988 14App 2.293478 38Ap 2.296019 39Ap 2.309712 40Ap 2.332799 15App 2.670205 41Ap 2.797087 42Ap 2.873451 43Ap 2.962991 44Ap 2.966956 16App 2.971551 45Ap 3.080554 17App 3.087601 46Ap 3.241719 18App 4.996205 47Ap 5.066348 48Ap 5.084162 49Ap 23.613780 50Ap 23.829774 51Ap 23.853508 52Ap 50.420891 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212147053658 => Energetics <= Nuclear Repulsion Energy = 118.9987982735547689 One-Electron Energy = -496.1811502910873060 Two-Electron Energy = 202.9937095807008234 DFT Exchange-Correlation Energy = -18.9902765234676352 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267974897628195 Total Energy = -193.0521214705365196 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 4App 0.0000000 LUNO+2 : 15 Ap 0.0000000 LUNO+3 : 16 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6962 Y: 3.6800 Z: 0.0000 Dipole Moment: [e a0] X: -0.2673 Y: -1.2099 Z: 0.0000 Total: 1.2390 Dipole Moment: [D] X: -0.6794 Y: -3.0751 Z: 0.0000 Total: 3.1493 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:02:30 2021 Module time: user time = 203.35 seconds = 3.39 minutes system time = 1.00 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 15283.95 seconds = 254.73 minutes system time = 75.76 seconds = 1.26 minutes total time = 4152 seconds = 69.20 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 27 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.880602213915 1.007825032230 H 1.076281559163 -1.568573588148 -0.880602213915 1.007825032230 H -1.436048638126 -1.536397281046 0.000000000000 1.007825032230 H -1.922541230565 -0.071236801572 0.877112069729 1.007825032230 H -1.922541230565 -0.071236801572 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33797 B = 0.28191 C = 0.16295 [cm^-1] Rotational constants: A = 10132.16195 B = 8451.37690 C = 4885.26686 [MHz] Nuclear repulsion = 118.976731084158743 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4112201293E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05126259800466 -1.93051e+02 4.06499e-05 @DF-UKS iter 1: -193.05212151666160 -8.58919e-04 6.14563e-06 DIIS @DF-UKS iter 2: -193.05212158109094 -6.44293e-08 4.60459e-06 DIIS @DF-UKS iter 3: -193.05212160151103 -2.04201e-08 2.17792e-06 DIIS @DF-UKS iter 4: -193.05212160649620 -4.98517e-09 2.87282e-07 DIIS @DF-UKS iter 5: -193.05212160665536 -1.59162e-10 1.15901e-07 DIIS @DF-UKS iter 6: -193.05212160668498 -2.96154e-11 1.86563e-08 DIIS @DF-UKS iter 7: -193.05212160668611 -1.13687e-12 4.27716e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.907985047E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.907985047E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322912 2Ap -10.449838 3Ap -10.350631 4Ap -10.350497 5Ap -1.181139 6Ap -0.900907 7Ap -0.841774 8Ap -0.650399 9Ap -0.574696 1App -0.573407 10Ap -0.563282 2App -0.513234 11Ap -0.498294 12Ap -0.484292 3App -0.443147 13Ap -0.352399 Alpha Virtual: 4App 0.065844 14Ap 0.101092 15Ap 0.148972 16Ap 0.170167 5App 0.171291 17Ap 0.184557 6App 0.185189 18Ap 0.256944 19Ap 0.321911 20Ap 0.337779 7App 0.396810 21Ap 0.408313 8App 0.414781 22Ap 0.436314 23Ap 0.545985 9App 0.557505 24Ap 0.573002 25Ap 0.623133 26Ap 0.641860 10App 0.657483 11App 0.659992 27Ap 0.664307 28Ap 0.676831 29Ap 0.715029 30Ap 0.729193 31Ap 0.790220 32Ap 0.895298 33Ap 0.938467 12App 1.005741 34Ap 1.021852 35Ap 1.146315 36Ap 1.612185 37Ap 2.259755 13App 2.260681 14App 2.293264 38Ap 2.296017 39Ap 2.309307 40Ap 2.332209 15App 2.670216 41Ap 2.797038 42Ap 2.873379 43Ap 2.962469 44Ap 2.966878 16App 2.971685 45Ap 3.080121 17App 3.087566 46Ap 3.241172 18App 4.996173 47Ap 5.066287 48Ap 5.084110 49Ap 23.613392 50Ap 23.829438 51Ap 23.853183 52Ap 50.420822 Beta Occupied: 1Ap -19.322912 2Ap -10.449838 3Ap -10.350631 4Ap -10.350497 5Ap -1.181139 6Ap -0.900907 7Ap -0.841774 8Ap -0.650399 9Ap -0.574696 1App -0.573407 10Ap -0.563282 2App -0.513234 11Ap -0.498294 12Ap -0.484292 3App -0.443147 13Ap -0.352399 Beta Virtual: 4App 0.065844 14Ap 0.101092 15Ap 0.148972 16Ap 0.170167 5App 0.171291 17Ap 0.184557 6App 0.185189 18Ap 0.256944 19Ap 0.321911 20Ap 0.337779 7App 0.396810 21Ap 0.408313 8App 0.414781 22Ap 0.436314 23Ap 0.545985 9App 0.557505 24Ap 0.573002 25Ap 0.623133 26Ap 0.641860 10App 0.657483 11App 0.659992 27Ap 0.664307 28Ap 0.676831 29Ap 0.715029 30Ap 0.729193 31Ap 0.790220 32Ap 0.895298 33Ap 0.938467 12App 1.005741 34Ap 1.021852 35Ap 1.146315 36Ap 1.612185 37Ap 2.259755 13App 2.260681 14App 2.293264 38Ap 2.296017 39Ap 2.309307 40Ap 2.332209 15App 2.670216 41Ap 2.797038 42Ap 2.873379 43Ap 2.962469 44Ap 2.966878 16App 2.971685 45Ap 3.080121 17App 3.087566 46Ap 3.241172 18App 4.996173 47Ap 5.066287 48Ap 5.084110 49Ap 23.613392 50Ap 23.829438 51Ap 23.853183 52Ap 50.420822 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212160668611 => Energetics <= Nuclear Repulsion Energy = 118.9767310841587431 One-Electron Energy = -496.1392301641434415 Two-Electron Energy = 202.9721630531998358 DFT Exchange-Correlation Energy = -18.9885779244006976 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267923444994709 Total Energy = -193.0521216066860575 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6964 Y: 3.6815 Z: 0.0000 Dipole Moment: [e a0] X: -0.2671 Y: -1.2083 Z: 0.0000 Total: 1.2375 Dipole Moment: [D] X: -0.6790 Y: -3.0713 Z: 0.0000 Total: 3.1455 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:03:24 2021 Module time: user time = 200.66 seconds = 3.34 minutes system time = 0.97 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 15484.66 seconds = 258.08 minutes system time = 76.73 seconds = 1.28 minutes total time = 4206 seconds = 70.10 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 28 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.878738567283 1.007825032230 H 1.076281559163 -1.568573588148 -0.878738567283 1.007825032230 H -1.436726768832 -1.534354967708 0.000000000000 1.007825032230 H -1.922202165212 -0.072257958241 0.877112069729 1.007825032230 H -1.922202165212 -0.072257958241 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33805 B = 0.28195 C = 0.16297 [cm^-1] Rotational constants: A = 10134.52662 B = 8452.54575 C = 4885.58278 [MHz] Nuclear repulsion = 118.998480315553195 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4111994371E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05300252673919 -1.93053e+02 4.20495e-05 @DF-UKS iter 1: -193.05212116204837 8.81365e-04 6.02457e-06 DIIS @DF-UKS iter 2: -193.05212122625471 -6.42063e-08 4.34215e-06 DIIS @DF-UKS iter 3: -193.05212124404983 -1.77951e-08 2.18010e-06 DIIS @DF-UKS iter 4: -193.05212124903323 -4.98341e-09 3.11712e-07 DIIS @DF-UKS iter 5: -193.05212124920081 -1.67574e-10 1.11147e-07 DIIS @DF-UKS iter 6: -193.05212124922883 -2.80238e-11 1.80882e-08 DIIS @DF-UKS iter 7: -193.05212124922974 -9.09495e-13 4.52451e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.552713679E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.552713679E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322886 2Ap -10.449813 3Ap -10.350310 4Ap -10.350174 5Ap -1.181107 6Ap -0.901057 7Ap -0.841992 8Ap -0.650565 9Ap -0.574965 1App -0.573496 10Ap -0.563293 2App -0.513410 11Ap -0.498427 12Ap -0.484338 3App -0.443185 13Ap -0.352388 Alpha Virtual: 4App 0.065920 14Ap 0.101174 15Ap 0.149076 16Ap 0.170322 5App 0.171463 17Ap 0.184677 6App 0.185202 18Ap 0.256973 19Ap 0.321987 20Ap 0.337972 7App 0.396833 21Ap 0.408305 8App 0.415114 22Ap 0.436423 23Ap 0.546362 9App 0.557571 24Ap 0.573421 25Ap 0.623739 26Ap 0.642377 10App 0.657802 11App 0.660407 27Ap 0.664725 28Ap 0.677204 29Ap 0.715175 30Ap 0.729310 31Ap 0.790211 32Ap 0.895258 33Ap 0.938451 12App 1.005778 34Ap 1.021721 35Ap 1.146299 36Ap 1.612368 37Ap 2.260045 13App 2.260881 14App 2.293383 38Ap 2.296250 39Ap 2.309525 40Ap 2.332750 15App 2.670240 41Ap 2.796918 42Ap 2.873418 43Ap 2.962818 44Ap 2.967069 16App 2.971843 45Ap 3.080441 17App 3.087846 46Ap 3.241591 18App 4.996201 47Ap 5.066337 48Ap 5.084153 49Ap 23.613775 50Ap 23.829918 51Ap 23.853429 52Ap 50.420887 Beta Occupied: 1Ap -19.322886 2Ap -10.449813 3Ap -10.350310 4Ap -10.350174 5Ap -1.181107 6Ap -0.901057 7Ap -0.841992 8Ap -0.650565 9Ap -0.574965 1App -0.573496 10Ap -0.563293 2App -0.513410 11Ap -0.498427 12Ap -0.484338 3App -0.443185 13Ap -0.352388 Beta Virtual: 4App 0.065920 14Ap 0.101174 15Ap 0.149076 16Ap 0.170322 5App 0.171463 17Ap 0.184677 6App 0.185202 18Ap 0.256973 19Ap 0.321987 20Ap 0.337972 7App 0.396833 21Ap 0.408305 8App 0.415114 22Ap 0.436423 23Ap 0.546362 9App 0.557571 24Ap 0.573421 25Ap 0.623739 26Ap 0.642377 10App 0.657802 11App 0.660407 27Ap 0.664725 28Ap 0.677204 29Ap 0.715175 30Ap 0.729310 31Ap 0.790211 32Ap 0.895258 33Ap 0.938451 12App 1.005778 34Ap 1.021721 35Ap 1.146299 36Ap 1.612368 37Ap 2.260045 13App 2.260881 14App 2.293383 38Ap 2.296250 39Ap 2.309525 40Ap 2.332750 15App 2.670240 41Ap 2.796918 42Ap 2.873418 43Ap 2.962818 44Ap 2.967069 16App 2.971843 45Ap 3.080441 17App 3.087846 46Ap 3.241591 18App 4.996201 47Ap 5.066337 48Ap 5.084153 49Ap 23.613775 50Ap 23.829918 51Ap 23.853429 52Ap 50.420887 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212124922974 => Energetics <= Nuclear Repulsion Energy = 118.9984803155531949 One-Electron Energy = -496.1805852154827789 Two-Electron Energy = 202.9934827032985822 DFT Exchange-Correlation Energy = -18.9902969128527559 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267978602539321 Total Energy = -193.0521212492298275 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 4App 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6800 Z: 0.0000 Dipole Moment: [e a0] X: -0.2674 Y: -1.2099 Z: 0.0000 Total: 1.2391 Dipole Moment: [D] X: -0.6797 Y: -3.0753 Z: 0.0000 Total: 3.1495 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:04:18 2021 Module time: user time = 200.57 seconds = 3.34 minutes system time = 0.97 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 15685.28 seconds = 261.42 minutes system time = 77.70 seconds = 1.30 minutes total time = 4260 seconds = 71.00 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 29 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.878738567283 1.007825032230 H 1.076281559163 -1.568573588148 -0.878738567283 1.007825032230 H -1.435370507420 -1.538439594384 0.000000000000 1.007825032230 H -1.922880295918 -0.070215644903 0.877112069729 1.007825032230 H -1.922880295918 -0.070215644903 -0.877112069729 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33798 B = 0.28193 C = 0.16294 [cm^-1] Rotational constants: A = 10132.48106 B = 8452.07563 C = 4884.95032 [MHz] Nuclear repulsion = 118.977050468819826 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4103256523E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05124004222881 -1.93051e+02 4.18657e-05 @DF-UKS iter 1: -193.05212152613655 -8.81484e-04 6.03746e-06 DIIS @DF-UKS iter 2: -193.05212159039309 -6.42565e-08 4.38085e-06 DIIS @DF-UKS iter 3: -193.05212160864033 -1.82472e-08 2.17202e-06 DIIS @DF-UKS iter 4: -193.05212161358406 -4.94373e-09 3.17079e-07 DIIS @DF-UKS iter 5: -193.05212161375562 -1.71553e-10 1.11238e-07 DIIS @DF-UKS iter 6: -193.05212161378410 -2.84786e-11 1.81849e-08 DIIS @DF-UKS iter 7: -193.05212161378512 -1.02318e-12 4.62678e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.815970093E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.815970093E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322908 2Ap -10.449841 3Ap -10.350825 4Ap -10.350322 5Ap -1.181139 6Ap -0.900922 7Ap -0.841776 8Ap -0.650402 9Ap -0.574723 1App -0.573378 10Ap -0.563294 2App -0.513194 11Ap -0.498302 12Ap -0.484335 3App -0.443124 13Ap -0.352403 Alpha Virtual: 4App 0.065856 14Ap 0.101097 15Ap 0.148992 16Ap 0.170007 5App 0.171421 17Ap 0.184573 6App 0.185179 18Ap 0.256910 19Ap 0.322001 20Ap 0.337765 7App 0.396810 21Ap 0.408290 8App 0.414569 22Ap 0.436459 23Ap 0.545679 9App 0.557558 24Ap 0.573317 25Ap 0.623234 26Ap 0.641972 10App 0.657366 11App 0.660350 27Ap 0.663892 28Ap 0.676694 29Ap 0.715078 30Ap 0.729147 31Ap 0.790245 32Ap 0.895339 33Ap 0.938435 12App 1.005746 34Ap 1.021693 35Ap 1.146267 36Ap 1.612210 37Ap 2.259521 13App 2.260792 14App 2.293359 38Ap 2.295786 39Ap 2.309491 40Ap 2.332255 15App 2.670181 41Ap 2.797204 42Ap 2.873412 43Ap 2.962640 44Ap 2.966766 16App 2.971399 45Ap 3.080229 17App 3.087331 46Ap 3.241289 18App 4.996177 47Ap 5.066299 48Ap 5.084120 49Ap 23.613396 50Ap 23.829296 51Ap 23.853261 52Ap 50.420826 Beta Occupied: 1Ap -19.322908 2Ap -10.449841 3Ap -10.350825 4Ap -10.350322 5Ap -1.181139 6Ap -0.900922 7Ap -0.841776 8Ap -0.650402 9Ap -0.574723 1App -0.573378 10Ap -0.563294 2App -0.513194 11Ap -0.498302 12Ap -0.484335 3App -0.443124 13Ap -0.352403 Beta Virtual: 4App 0.065856 14Ap 0.101097 15Ap 0.148992 16Ap 0.170007 5App 0.171421 17Ap 0.184573 6App 0.185179 18Ap 0.256910 19Ap 0.322001 20Ap 0.337765 7App 0.396810 21Ap 0.408290 8App 0.414569 22Ap 0.436459 23Ap 0.545679 9App 0.557558 24Ap 0.573317 25Ap 0.623234 26Ap 0.641972 10App 0.657366 11App 0.660350 27Ap 0.663892 28Ap 0.676694 29Ap 0.715078 30Ap 0.729147 31Ap 0.790245 32Ap 0.895339 33Ap 0.938435 12App 1.005746 34Ap 1.021693 35Ap 1.146267 36Ap 1.612210 37Ap 2.259521 13App 2.260792 14App 2.293359 38Ap 2.295786 39Ap 2.309491 40Ap 2.332255 15App 2.670181 41Ap 2.797204 42Ap 2.873412 43Ap 2.962640 44Ap 2.966766 16App 2.971399 45Ap 3.080229 17App 3.087331 46Ap 3.241289 18App 4.996177 47Ap 5.066299 48Ap 5.084120 49Ap 23.613396 50Ap 23.829296 51Ap 23.853261 52Ap 50.420826 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212161378512 => Energetics <= Nuclear Repulsion Energy = 118.9770504688198258 One-Electron Energy = -496.1397975807893772 Two-Electron Energy = 202.9723911917392911 DFT Exchange-Correlation Energy = -18.9885576671728629 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267919736179534 Total Energy = -193.0521216137852036 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 3App 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6965 Y: 3.6816 Z: 0.0000 Dipole Moment: [e a0] X: -0.2670 Y: -1.2083 Z: 0.0000 Total: 1.2374 Dipole Moment: [D] X: -0.6787 Y: -3.0712 Z: 0.0000 Total: 3.1453 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:05:13 2021 Module time: user time = 200.83 seconds = 3.35 minutes system time = 0.99 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 15886.15 seconds = 264.77 minutes system time = 78.69 seconds = 1.31 minutes total time = 4315 seconds = 71.92 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 30 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.878738567283 1.007825032230 H 1.076281559163 -1.568573588148 -0.878738567283 1.007825032230 H -1.436048638126 -1.536397281046 0.000000000000 1.007825032230 H -1.922541230565 -0.071236801572 0.875248423098 1.007825032230 H -1.922541230565 -0.071236801572 -0.875248423098 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33806 B = 0.28197 C = 0.16295 [cm^-1] Rotational constants: A = 10134.84235 B = 8453.24169 C = 4885.26686 [MHz] Nuclear repulsion = 118.998855138236536 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1733 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4077498690E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05302803436359 -1.93053e+02 4.05659e-05 @DF-UKS iter 1: -193.05212121586169 9.06819e-04 5.86227e-06 DIIS @DF-UKS iter 2: -193.05212129534732 -7.94856e-08 2.34441e-06 DIIS @DF-UKS iter 3: -193.05212130094350 -5.59618e-09 1.43214e-06 DIIS @DF-UKS iter 4: -193.05212130320842 -2.26493e-09 4.77807e-07 DIIS @DF-UKS iter 5: -193.05212130347439 -2.65970e-10 1.36925e-07 DIIS @DF-UKS iter 6: -193.05212130350827 -3.38787e-11 1.21778e-08 DIIS @DF-UKS iter 7: -193.05212130350884 -5.68434e-13 4.50011e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -1.421085472E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -1.421085472E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322892 2Ap -10.449819 3Ap -10.350305 4Ap -10.350189 5Ap -1.181119 6Ap -0.901035 7Ap -0.842027 8Ap -0.650591 9Ap -0.574836 1App -0.573464 10Ap -0.563400 2App -0.513364 11Ap -0.498379 12Ap -0.484486 3App -0.443174 13Ap -0.352391 Alpha Virtual: 4App 0.065936 14Ap 0.101198 15Ap 0.149089 16Ap 0.170191 5App 0.171458 17Ap 0.184644 6App 0.185339 18Ap 0.256959 19Ap 0.322059 20Ap 0.337868 7App 0.396821 21Ap 0.408500 8App 0.414898 22Ap 0.436500 23Ap 0.546192 9App 0.557603 24Ap 0.573408 25Ap 0.624031 26Ap 0.642422 10App 0.658003 11App 0.660474 27Ap 0.664454 28Ap 0.677062 29Ap 0.715161 30Ap 0.729280 31Ap 0.790307 32Ap 0.895207 33Ap 0.938469 12App 1.005788 34Ap 1.021632 35Ap 1.146290 36Ap 1.612221 37Ap 2.259764 13App 2.260939 14App 2.293562 38Ap 2.296576 39Ap 2.309505 40Ap 2.332494 15App 2.670215 41Ap 2.797113 42Ap 2.873559 43Ap 2.962760 44Ap 2.967150 16App 2.971495 45Ap 3.080460 17App 3.087601 46Ap 3.241714 18App 4.996209 47Ap 5.066332 48Ap 5.084133 49Ap 23.613782 50Ap 23.829892 51Ap 23.853421 52Ap 50.420850 Beta Occupied: 1Ap -19.322892 2Ap -10.449819 3Ap -10.350305 4Ap -10.350189 5Ap -1.181119 6Ap -0.901035 7Ap -0.842027 8Ap -0.650591 9Ap -0.574836 1App -0.573464 10Ap -0.563400 2App -0.513364 11Ap -0.498379 12Ap -0.484486 3App -0.443174 13Ap -0.352391 Beta Virtual: 4App 0.065936 14Ap 0.101198 15Ap 0.149089 16Ap 0.170191 5App 0.171458 17Ap 0.184644 6App 0.185339 18Ap 0.256959 19Ap 0.322059 20Ap 0.337868 7App 0.396821 21Ap 0.408500 8App 0.414898 22Ap 0.436500 23Ap 0.546192 9App 0.557603 24Ap 0.573408 25Ap 0.624031 26Ap 0.642422 10App 0.658003 11App 0.660474 27Ap 0.664454 28Ap 0.677062 29Ap 0.715161 30Ap 0.729280 31Ap 0.790307 32Ap 0.895207 33Ap 0.938469 12App 1.005788 34Ap 1.021632 35Ap 1.146290 36Ap 1.612221 37Ap 2.259764 13App 2.260939 14App 2.293562 38Ap 2.296576 39Ap 2.309505 40Ap 2.332494 15App 2.670215 41Ap 2.797113 42Ap 2.873559 43Ap 2.962760 44Ap 2.967150 16App 2.971495 45Ap 3.080460 17App 3.087601 46Ap 3.241714 18App 4.996209 47Ap 5.066332 48Ap 5.084133 49Ap 23.613782 50Ap 23.829892 51Ap 23.853421 52Ap 50.420850 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212130350884 => Energetics <= Nuclear Repulsion Energy = 118.9988551382365358 One-Electron Energy = -496.1812167537959795 Two-Electron Energy = 202.9937228135359533 DFT Exchange-Correlation Energy = -18.9902799142288856 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267974127435197 Total Energy = -193.0521213035088692 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6956 Y: 3.6811 Z: 0.0000 Dipole Moment: [e a0] X: -0.2678 Y: -1.2087 Z: 0.0000 Total: 1.2381 Dipole Moment: [D] X: -0.6808 Y: -3.0723 Z: 0.0000 Total: 3.1468 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:06:07 2021 Module time: user time = 200.77 seconds = 3.35 minutes system time = 0.97 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 16086.96 seconds = 268.12 minutes system time = 79.66 seconds = 1.33 minutes total time = 4369 seconds = 72.82 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 31 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395604017832 -0.448854635546 0.000000000000 12.000000000000 C 0.020524302481 0.080581600931 0.000000000000 12.000000000000 O 0.238446234788 1.297628012540 0.000000000000 15.994914619570 C 1.143671384779 -0.922719880564 0.000000000000 12.000000000000 H 2.099592546923 -0.406648690251 0.000000000000 1.007825032230 H 1.076281559163 -1.568573588148 0.878738567283 1.007825032230 H 1.076281559163 -1.568573588148 -0.878738567283 1.007825032230 H -1.436048638126 -1.536397281046 0.000000000000 1.007825032230 H -1.922541230565 -0.071236801572 0.878975716361 1.007825032230 H -1.922541230565 -0.071236801572 -0.878975716361 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33797 B = 0.28191 C = 0.16295 [cm^-1] Rotational constants: A = 10132.16444 B = 8451.37863 C = 4885.26686 [MHz] Nuclear repulsion = 118.976674313410996 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4137430787E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05121476252293 -1.93051e+02 4.04335e-05 @DF-UKS iter 1: -193.05212163297654 -9.06870e-04 5.86890e-06 DIIS @DF-UKS iter 2: -193.05212171257978 -7.96032e-08 2.37943e-06 DIIS @DF-UKS iter 3: -193.05212171835819 -5.77842e-09 1.44319e-06 DIIS @DF-UKS iter 4: -193.05212172065762 -2.29943e-09 4.82645e-07 DIIS @DF-UKS iter 5: -193.05212172092916 -2.71541e-10 1.36334e-07 DIIS @DF-UKS iter 6: -193.05212172096293 -3.37650e-11 1.22235e-08 DIIS @DF-UKS iter 7: -193.05212172096367 -7.38964e-13 4.54608e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -1.065814104E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -1.065814104E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322902 2Ap -10.449835 3Ap -10.350810 4Ap -10.350326 5Ap -1.181127 6Ap -0.900944 7Ap -0.841742 8Ap -0.650376 9Ap -0.574851 1App -0.573409 10Ap -0.563188 2App -0.513239 11Ap -0.498351 12Ap -0.484187 3App -0.443136 13Ap -0.352400 Alpha Virtual: 4App 0.065839 14Ap 0.101074 15Ap 0.148979 16Ap 0.170141 5App 0.171425 17Ap 0.184605 6App 0.185043 18Ap 0.256924 19Ap 0.321929 20Ap 0.337869 7App 0.396823 21Ap 0.408093 8App 0.414784 22Ap 0.436383 23Ap 0.545852 9App 0.557525 24Ap 0.573330 25Ap 0.622935 26Ap 0.641931 10App 0.657148 11App 0.660303 27Ap 0.664174 28Ap 0.676825 29Ap 0.715091 30Ap 0.729177 31Ap 0.790149 32Ap 0.895391 33Ap 0.938417 12App 1.005736 34Ap 1.021781 35Ap 1.146276 36Ap 1.612355 37Ap 2.259797 13App 2.260730 14App 2.293179 38Ap 2.295479 39Ap 2.309510 40Ap 2.332501 15App 2.670207 41Ap 2.797012 42Ap 2.873270 43Ap 2.962705 44Ap 2.966679 16App 2.971739 45Ap 3.080215 17App 3.087567 46Ap 3.241176 18App 4.996169 47Ap 5.066303 48Ap 5.084139 49Ap 23.613389 50Ap 23.829322 51Ap 23.853269 52Ap 50.420862 Beta Occupied: 1Ap -19.322902 2Ap -10.449835 3Ap -10.350810 4Ap -10.350326 5Ap -1.181127 6Ap -0.900944 7Ap -0.841742 8Ap -0.650376 9Ap -0.574851 1App -0.573409 10Ap -0.563188 2App -0.513239 11Ap -0.498351 12Ap -0.484187 3App -0.443136 13Ap -0.352400 Beta Virtual: 4App 0.065839 14Ap 0.101074 15Ap 0.148979 16Ap 0.170141 5App 0.171425 17Ap 0.184605 6App 0.185043 18Ap 0.256924 19Ap 0.321929 20Ap 0.337869 7App 0.396823 21Ap 0.408093 8App 0.414784 22Ap 0.436383 23Ap 0.545852 9App 0.557525 24Ap 0.573330 25Ap 0.622935 26Ap 0.641931 10App 0.657148 11App 0.660303 27Ap 0.664174 28Ap 0.676825 29Ap 0.715091 30Ap 0.729177 31Ap 0.790149 32Ap 0.895391 33Ap 0.938417 12App 1.005736 34Ap 1.021781 35Ap 1.146276 36Ap 1.612355 37Ap 2.259797 13App 2.260730 14App 2.293179 38Ap 2.295479 39Ap 2.309510 40Ap 2.332501 15App 2.670207 41Ap 2.797012 42Ap 2.873270 43Ap 2.962705 44Ap 2.966679 16App 2.971739 45Ap 3.080215 17App 3.087567 46Ap 3.241176 18App 4.996169 47Ap 5.066303 48Ap 5.084139 49Ap 23.613389 50Ap 23.829322 51Ap 23.853269 52Ap 50.420862 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212172096367 => Energetics <= Nuclear Repulsion Energy = 118.9766743134109959 One-Electron Energy = -496.1391642711166696 Two-Electron Energy = 202.9721503733858299 DFT Exchange-Correlation Energy = -18.9885745580951344 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267924214513069 Total Energy = -193.0521217209636973 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9635 Y: -4.8899 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6969 Y: 3.6804 Z: 0.0000 Dipole Moment: [e a0] X: -0.2666 Y: -1.2095 Z: 0.0000 Total: 1.2385 Dipole Moment: [D] X: -0.6776 Y: -3.0741 Z: 0.0000 Total: 3.1479 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:07:02 2021 Module time: user time = 200.58 seconds = 3.34 minutes system time = 0.94 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 16287.58 seconds = 271.46 minutes system time = 80.60 seconds = 1.34 minutes total time = 4424 seconds = 73.73 minutes ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Computing gradient from energies. Using 3-point formula. Energy without displacement: -193.0521247293 Check energies below for precision! Forces are for mass-weighted, symmetry-adapted cartesians (in au). Coord Energy(-1) Energy(+1) Force 0 -193.0521235078 -193.0521246385 -0.0001130734 1 -193.0521231558 -193.0521240601 -0.0000904234 2 -193.0521244790 -193.0521236517 0.0000827293 3 -193.0521248993 -193.0521219289 0.0002970403 4 -193.0521238361 -193.0521243858 -0.0000549672 5 -193.0521238654 -193.0521240341 -0.0000168723 6 -193.0521233463 -193.0521228219 0.0000524418 7 -193.0521230847 -193.0521225665 0.0000518261 8 -193.0521210562 -193.0521218886 -0.0000832436 9 -193.0521230306 -193.0521227709 0.0000259735 10 -193.0521239330 -193.0521237073 0.0000225709 11 -193.0521233199 -193.0521229261 0.0000393839 12 -193.0521214705 -193.0521216067 -0.0000136150 13 -193.0521212492 -193.0521216138 -0.0000364555 14 -193.0521213035 -193.0521217210 -0.0000417455 ------------------------------------------------------------- ## New Matrix (Symmetry 0) ## Irrep: 1 Size: 10 x 3 1 2 3 1 -0.00034368722031 -0.00026693955279 0.00000000000000 2 0.00033426656890 0.00095902738701 0.00000000000000 3 -0.00013129261132 -0.00034817018055 0.00000000000000 4 0.00019721300436 -0.00017822311061 0.00000000000000 5 -0.00007891025438 -0.00004400055054 0.00000000000000 6 0.00000414009683 -0.00005389945031 -0.00000966481943 7 0.00000414009683 -0.00005389945031 0.00000966481943 8 -0.00005473369001 0.00000711681111 0.00000000000000 9 0.00003443200455 -0.00001050595151 -0.00002963378058 10 0.00003443200455 -0.00001050595151 0.00002963378058 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.6373093733 -0.8482123313 0.0000000000 C 0.0387853106 0.1522771565 0.0000000000 O 0.4505980794 2.4521615564 0.0000000000 C 2.1612256948 -1.7436878648 0.0000000000 H 3.9676548887 -0.7684546539 0.0000000000 H 2.0338773807 -2.9641744892 1.6605752280 H 2.0338773807 -2.9641744892 -1.6605752280 H -2.7137386289 -2.9033700811 0.0000000000 H -3.6330763907 -0.1346180450 1.6575015931 H -3.6330763907 -0.1346180450 -1.6575015931 -0.0003436872 -0.0002669396 0.0000000000 0.0003342666 0.0009590274 0.0000000000 -0.0001312926 -0.0003481702 0.0000000000 0.0001972130 -0.0001782231 0.0000000000 -0.0000789103 -0.0000440006 0.0000000000 0.0000041401 -0.0000538995 -0.0000096648 0.0000041401 -0.0000538995 0.0000096648 -0.0000547337 0.0000071168 0.0000000000 0.0000344320 -0.0000105060 -0.0000296338 0.0000344320 -0.0000105060 0.0000296338 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.857002 1.511860 R(1,8) = 2.056578 1.088294 R(1,9) = 2.061087 1.090680 R(1,10) = 2.061087 1.090680 R(2,3) = 2.336463 1.236403 R(2,4) = 2.845951 1.506012 R(4,5) = 2.052868 1.086331 R(4,6) = 2.064780 1.092634 R(4,7) = 2.064780 1.092634 B(1,2,3) = 2.105749 120.650536 B(1,2,4) = 2.054722 117.726901 B(2,1,8) = 1.965741 112.628639 B(2,1,9) = 1.908469 109.347215 B(2,1,10) = 1.908469 109.347215 B(2,4,5) = 1.917463 109.862562 B(2,4,6) = 1.926010 110.352260 B(2,4,7) = 1.926010 110.352260 B(3,2,4) = 2.122714 121.622562 B(5,4,6) = 1.912485 109.577325 B(5,4,7) = 1.912485 109.577325 B(6,4,7) = 1.868786 107.073543 B(8,1,9) = 1.905012 109.149157 B(8,1,10) = 1.905012 109.149157 B(9,1,10) = 1.868616 107.063820 D(1,2,4,5) = 3.141593 180.000000 D(1,2,4,6) = -1.030951 -59.069161 D(1,2,4,7) = 1.030951 59.069161 D(3,2,1,8) = 3.141593 180.000000 D(3,2,1,9) = -1.020405 -58.464909 D(3,2,1,10) = 1.020405 58.464909 D(3,2,4,5) = 0.000000 0.000000 D(3,2,4,6) = 2.110641 120.930839 D(3,2,4,7) = -2.110641 -120.930839 D(4,2,1,8) = 0.000000 0.000000 D(4,2,1,9) = 2.121187 121.535091 D(4,2,1,10) = -2.121187 -121.535091 Current energy : -193.0521247293 Energy change for the previous step: Projected : -0.0000703468 Actual : -0.0000272672 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 0.00226 Projected energy change by RFO approximation: -0.0000015742 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) = 1.511860 -0.003353 -0.000632 1.511229 2 R(1,8) = 1.088294 0.000042 0.000037 1.088331 3 R(1,9) = 1.090680 0.000363 0.000086 1.090767 4 R(1,10) = 1.090680 0.000363 0.000086 1.090767 5 R(2,3) = 1.236403 0.003014 0.000297 1.236700 6 R(2,4) = 1.506012 -0.002589 -0.000451 1.505561 7 R(4,5) = 1.086331 0.000744 0.000152 1.086483 8 R(4,6) = 1.092634 -0.000196 -0.000012 1.092623 9 R(4,7) = 1.092634 -0.000196 -0.000012 1.092623 10 B(1,2,3) = 120.650536 -0.000003 -0.008573 120.641963 11 B(1,2,4) = 117.726901 0.000018 0.053270 117.780171 12 B(2,1,8) = 112.628639 -0.000007 -0.031158 112.597481 13 B(2,1,9) = 109.347215 0.000003 0.015731 109.362946 14 B(2,1,10) = 109.347215 0.000003 0.015731 109.362946 15 B(2,4,5) = 109.862562 0.000000 -0.004906 109.857655 16 B(2,4,6) = 110.352260 -0.000003 -0.005461 110.346799 17 B(2,4,7) = 110.352260 -0.000003 -0.005461 110.346799 18 B(3,2,4) = 121.622562 -0.000015 -0.044696 121.577866 19 B(5,4,6) = 109.577325 0.000000 -0.005293 109.572032 20 B(5,4,7) = 109.577325 0.000000 -0.005293 109.572032 21 B(6,4,7) = 107.073543 0.000004 0.027033 107.100577 22 B(8,1,9) = 109.149157 0.000002 0.001489 109.150647 23 B(8,1,10) = 109.149157 0.000002 0.001489 109.150647 24 B(9,1,10) = 107.063820 -0.000001 -0.001952 107.061868 25 D(1,2,4,5) = 180.000000 0.000000 0.000000 180.000000 26 D(1,2,4,6) = -59.069161 -0.000000 -0.013288 -59.082449 27 D(1,2,4,7) = 59.069161 0.000000 0.013288 59.082449 28 D(3,2,1,8) = 180.000000 0.000000 0.000000 180.000000 29 D(3,2,1,9) = -58.464909 -0.000000 -0.007831 -58.472740 30 D(3,2,1,10) = 58.464909 0.000000 0.007831 58.472740 31 D(3,2,4,5) = 0.000000 0.000000 0.000000 0.000000 32 D(3,2,4,6) = 120.930839 -0.000000 -0.013288 120.917551 33 D(3,2,4,7) = -120.930839 0.000000 0.013288 -120.917551 34 D(4,2,1,8) = 0.000000 0.000000 0.000000 0.000000 35 D(4,2,1,9) = 121.535091 -0.000000 -0.007831 121.527260 36 D(4,2,1,10) = -121.535091 0.000000 0.007831 -121.527260 --------------------------------------------------------------------------- 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 -193.05212473 -2.73e-05 4.07e-04 1.21e-04 o 1.19e-03 * 3.77e-04 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) C -1.3955104179 -0.4482203180 0.0000000000 C 0.0204980012 0.0797314392 0.0000000000 O 0.2393763775 1.2969083279 0.0000000000 C 1.1433462366 -0.9232275427 0.0000000000 H 2.0993377309 -0.4069664487 0.0000000000 H 1.0760318634 -1.5688736295 0.8788822460 H 1.0760318634 -1.5688736295 -0.8788822460 H -1.4363354202 -1.5357854355 0.0000000000 H -1.9223568804 -0.0703621981 0.8771704428 H -1.9223568804 -0.0703621981 -0.8771704428 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: C -1.395701764705 -0.447897468896 0.000000000000 C 0.020306659865 0.080054290412 0.000000000000 O 0.239185037104 1.297231183844 0.000000000000 C 1.143154899748 -0.922904695516 0.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 H 1.075840526310 -1.568550784773 0.878882249439 H 1.075840526310 -1.568550784773 -0.878882249439 H -1.436526767216 -1.535462590696 0.000000000000 H -1.922548229315 -0.070039347489 0.877170446261 H -1.922548229315 -0.070039347489 -0.877170446261 gradient() will perform gradient computation by finite difference of analytic energies. ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Using finite-differences of energies to determine gradients. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 10. Number of symmetric SALCs is 15. Translations projected? 1. Rotations projected? 1. Number of geometries (including reference) is 31. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.878882249439 1.007825032230 H 1.075840526310 -1.568550784773 -0.878882249439 1.007825032230 H -1.436526767216 -1.535462590696 0.000000000000 1.007825032230 H -1.922548229315 -0.070039347489 0.877170446261 1.007825032230 H -1.922548229315 -0.070039347489 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33820 B = 0.28197 C = 0.16301 [cm^-1] Rotational constants: A = 10138.90257 B = 8453.27500 C = 4886.91084 [MHz] Nuclear repulsion = 119.000086808206092 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4026879579E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05178040798017 -1.93052e+02 4.25794e-05 @DF-UKS iter 1: -193.05212544809046 -3.45040e-04 1.19552e-05 DIIS @DF-UKS iter 2: -193.05212538416299 6.39275e-08 1.62981e-05 DIIS @DF-UKS iter 3: -193.05212564998891 -2.65826e-07 1.15538e-06 DIIS @DF-UKS iter 4: -193.05212565226310 -2.27419e-09 5.39659e-07 DIIS @DF-UKS iter 5: -193.05212565275713 -4.94026e-10 7.65045e-08 DIIS @DF-UKS iter 6: -193.05212565277429 -1.71667e-11 1.44825e-08 DIIS @DF-UKS iter 7: -193.05212565277475 -4.54747e-13 6.29108e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -1.421085472E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -1.421085472E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322790 2Ap -10.449743 3Ap -10.350527 4Ap -10.350302 5Ap -1.180904 6Ap -0.901093 7Ap -0.841963 8Ap -0.650493 9Ap -0.574852 1App -0.573495 10Ap -0.563307 2App -0.513345 11Ap -0.498228 12Ap -0.484358 3App -0.443001 13Ap -0.352384 Alpha Virtual: 4App 0.065836 14Ap 0.101127 15Ap 0.149026 16Ap 0.170152 5App 0.171427 17Ap 0.184604 6App 0.185185 18Ap 0.257093 19Ap 0.322000 20Ap 0.337930 7App 0.396867 21Ap 0.408249 8App 0.414863 22Ap 0.436476 23Ap 0.546148 9App 0.557623 24Ap 0.573453 25Ap 0.623406 26Ap 0.642165 10App 0.657520 11App 0.660355 27Ap 0.664261 28Ap 0.676967 29Ap 0.715037 30Ap 0.729303 31Ap 0.790187 32Ap 0.895388 33Ap 0.938481 12App 1.005783 34Ap 1.021634 35Ap 1.146248 36Ap 1.612252 37Ap 2.259768 13App 2.260773 14App 2.293344 38Ap 2.295950 39Ap 2.309490 40Ap 2.332476 15App 2.670267 41Ap 2.796687 42Ap 2.873073 43Ap 2.963326 44Ap 2.967435 16App 2.971644 45Ap 3.080277 17App 3.087711 46Ap 3.241608 18App 4.996262 47Ap 5.066269 48Ap 5.084207 49Ap 23.613323 50Ap 23.829723 51Ap 23.853777 52Ap 50.420904 Beta Occupied: 1Ap -19.322790 2Ap -10.449743 3Ap -10.350527 4Ap -10.350302 5Ap -1.180904 6Ap -0.901093 7Ap -0.841963 8Ap -0.650493 9Ap -0.574852 1App -0.573495 10Ap -0.563307 2App -0.513345 11Ap -0.498228 12Ap -0.484358 3App -0.443001 13Ap -0.352384 Beta Virtual: 4App 0.065836 14Ap 0.101127 15Ap 0.149026 16Ap 0.170152 5App 0.171427 17Ap 0.184604 6App 0.185185 18Ap 0.257093 19Ap 0.322000 20Ap 0.337930 7App 0.396867 21Ap 0.408249 8App 0.414863 22Ap 0.436476 23Ap 0.546148 9App 0.557623 24Ap 0.573453 25Ap 0.623406 26Ap 0.642165 10App 0.657520 11App 0.660355 27Ap 0.664261 28Ap 0.676967 29Ap 0.715037 30Ap 0.729303 31Ap 0.790187 32Ap 0.895388 33Ap 0.938481 12App 1.005783 34Ap 1.021634 35Ap 1.146248 36Ap 1.612252 37Ap 2.259768 13App 2.260773 14App 2.293344 38Ap 2.295950 39Ap 2.309490 40Ap 2.332476 15App 2.670267 41Ap 2.796687 42Ap 2.873073 43Ap 2.963326 44Ap 2.967435 16App 2.971644 45Ap 3.080277 17App 3.087711 46Ap 3.241608 18App 4.996262 47Ap 5.066269 48Ap 5.084207 49Ap 23.613323 50Ap 23.829723 51Ap 23.853777 52Ap 50.420904 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212565277475 => Energetics <= Nuclear Repulsion Energy = 119.0000868082060919 One-Electron Energy = -496.1855020418801132 Two-Electron Energy = 202.9960368820371741 DFT Exchange-Correlation Energy = -18.9895402189414888 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267929178035418 Total Energy = -193.0521256527747767 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6968 Y: 3.6773 Z: 0.0000 Dipole Moment: [e a0] X: -0.2684 Y: -1.2094 Z: 0.0000 Total: 1.2388 Dipole Moment: [D] X: -0.6822 Y: -3.0741 Z: 0.0000 Total: 3.1488 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:07:56 2021 Module time: user time = 200.48 seconds = 3.34 minutes system time = 1.04 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 16488.22 seconds = 274.80 minutes system time = 81.65 seconds = 1.36 minutes total time = 4478 seconds = 74.63 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.396371986559 -0.447960609995 0.000000000000 12.000000000000 C 0.020483000865 0.080055209078 0.000000000000 12.000000000000 O 0.239306313412 1.297242004498 0.000000000000 15.994914619570 C 1.143376614291 -0.922852979555 0.000000000000 12.000000000000 H 2.099344756797 -0.406548634770 0.000000000000 1.007825032230 H 1.076091449674 -1.568502114093 0.878882249439 1.007825032230 H 1.076091449674 -1.568502114093 -0.878882249439 1.007825032230 H -1.436277340751 -1.535527578706 0.000000000000 1.007825032230 H -1.922365098127 -0.070126322954 0.877170446261 1.007825032230 H -1.922365098127 -0.070126322954 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33818 B = 0.28185 C = 0.16296 [cm^-1] Rotational constants: A = 10138.29635 B = 8449.57439 C = 4885.53306 [MHz] Nuclear repulsion = 118.989716782713046 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4053353117E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05232179100943 -1.93052e+02 3.52396e-05 @DF-UKS iter 1: -193.05212479362126 1.96997e-04 4.29144e-06 DIIS @DF-UKS iter 2: -193.05212482241490 -2.87936e-08 3.34060e-06 DIIS @DF-UKS iter 3: -193.05212483381962 -1.14047e-08 1.21858e-06 DIIS @DF-UKS iter 4: -193.05212483545290 -1.63328e-09 3.88573e-07 DIIS @DF-UKS iter 5: -193.05212483568641 -2.33513e-10 6.72277e-08 DIIS @DF-UKS iter 6: -193.05212483570136 -1.49498e-11 9.37234e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -4.973799150E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -4.973799150E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322819 2Ap -10.449783 3Ap -10.350478 4Ap -10.350327 5Ap -1.180913 6Ap -0.901015 7Ap -0.841964 8Ap -0.650437 9Ap -0.574781 1App -0.573504 10Ap -0.563300 2App -0.513443 11Ap -0.498233 12Ap -0.484395 3App -0.443066 13Ap -0.352359 Alpha Virtual: 4App 0.065868 14Ap 0.101134 15Ap 0.149058 16Ap 0.170179 5App 0.171426 17Ap 0.184593 6App 0.185186 18Ap 0.256958 19Ap 0.322000 20Ap 0.337879 7App 0.396870 21Ap 0.408170 8App 0.414904 22Ap 0.436338 23Ap 0.546106 9App 0.557600 24Ap 0.573360 25Ap 0.623484 26Ap 0.642233 10App 0.657691 11App 0.660357 27Ap 0.664249 28Ap 0.676918 29Ap 0.714961 30Ap 0.729278 31Ap 0.790181 32Ap 0.895345 33Ap 0.938437 12App 1.005733 34Ap 1.021606 35Ap 1.146193 36Ap 1.612134 37Ap 2.259758 13App 2.260755 14App 2.293337 38Ap 2.296078 39Ap 2.309472 40Ap 2.332480 15App 2.670262 41Ap 2.796763 42Ap 2.873405 43Ap 2.963096 44Ap 2.966672 16App 2.971801 45Ap 3.080260 17App 3.087744 46Ap 3.241469 18App 4.996214 47Ap 5.066219 48Ap 5.084144 49Ap 23.613441 50Ap 23.829671 51Ap 23.853519 52Ap 50.420836 Beta Occupied: 1Ap -19.322819 2Ap -10.449783 3Ap -10.350478 4Ap -10.350327 5Ap -1.180913 6Ap -0.901015 7Ap -0.841964 8Ap -0.650437 9Ap -0.574781 1App -0.573504 10Ap -0.563300 2App -0.513443 11Ap -0.498233 12Ap -0.484395 3App -0.443066 13Ap -0.352359 Beta Virtual: 4App 0.065868 14Ap 0.101134 15Ap 0.149058 16Ap 0.170179 5App 0.171426 17Ap 0.184593 6App 0.185186 18Ap 0.256958 19Ap 0.322000 20Ap 0.337879 7App 0.396870 21Ap 0.408170 8App 0.414904 22Ap 0.436338 23Ap 0.546106 9App 0.557600 24Ap 0.573360 25Ap 0.623484 26Ap 0.642233 10App 0.657691 11App 0.660357 27Ap 0.664249 28Ap 0.676918 29Ap 0.714961 30Ap 0.729278 31Ap 0.790181 32Ap 0.895345 33Ap 0.938437 12App 1.005733 34Ap 1.021606 35Ap 1.146193 36Ap 1.612134 37Ap 2.259758 13App 2.260755 14App 2.293337 38Ap 2.296078 39Ap 2.309472 40Ap 2.332480 15App 2.670262 41Ap 2.796763 42Ap 2.873405 43Ap 2.963096 44Ap 2.966672 16App 2.971801 45Ap 3.080260 17App 3.087744 46Ap 3.241469 18App 4.996214 47Ap 5.066219 48Ap 5.084144 49Ap 23.613441 50Ap 23.829671 51Ap 23.853519 52Ap 50.420836 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212483570136 => Energetics <= Nuclear Repulsion Energy = 118.9897167827130460 One-Electron Energy = -496.1647019262805429 Two-Electron Energy = 202.9855879362633004 DFT Exchange-Correlation Energy = -18.9895224083309699 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267947799338295 Total Energy = -193.0521248357013349 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 3App 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9640 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6964 Y: 3.6775 Z: 0.0000 Dipole Moment: [e a0] X: -0.2676 Y: -1.2093 Z: 0.0000 Total: 1.2385 Dipole Moment: [D] X: -0.6801 Y: -3.0736 Z: 0.0000 Total: 3.1479 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:08:44 2021 Module time: user time = 176.90 seconds = 2.95 minutes system time = 0.92 seconds = 0.02 minutes total time = 48 seconds = 0.80 minutes Total time: user time = 16665.17 seconds = 277.75 minutes system time = 82.57 seconds = 1.38 minutes total time = 4526 seconds = 75.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395031542851 -0.447834327796 0.000000000000 12.000000000000 C 0.020130318865 0.080053371745 0.000000000000 12.000000000000 O 0.239063760796 1.297220363189 0.000000000000 15.994914619570 C 1.142933185206 -0.922956411476 0.000000000000 12.000000000000 H 2.098948038685 -0.406738564189 0.000000000000 1.007825032230 H 1.075589602945 -1.568599455453 0.878882249439 1.007825032230 H 1.075589602945 -1.568599455453 -0.878882249439 1.007825032230 H -1.436776193681 -1.535397602687 0.000000000000 1.007825032230 H -1.922731360503 -0.069952372025 0.877170446261 1.007825032230 H -1.922731360503 -0.069952372025 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33822 B = 0.28209 C = 0.16306 [cm^-1] Rotational constants: A = 10139.51308 B = 8456.97394 C = 4888.28874 [MHz] Nuclear repulsion = 119.010463356413354 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4000324049E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05192817135742 -1.93052e+02 3.52848e-05 @DF-UKS iter 1: -193.05212511443972 -1.96943e-04 4.28913e-06 DIIS @DF-UKS iter 2: -193.05212514337410 -2.89344e-08 3.32514e-06 DIIS @DF-UKS iter 3: -193.05212515466832 -1.12942e-08 1.21864e-06 DIIS @DF-UKS iter 4: -193.05212515630006 -1.63175e-09 3.89474e-07 DIIS @DF-UKS iter 5: -193.05212515653443 -2.34365e-10 6.73791e-08 DIIS @DF-UKS iter 6: -193.05212515654955 -1.51203e-11 9.39100e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -7.105427358E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -7.105427358E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322760 2Ap -10.449703 3Ap -10.350575 4Ap -10.350277 5Ap -1.180895 6Ap -0.901171 7Ap -0.841961 8Ap -0.650548 9Ap -0.574922 1App -0.573487 10Ap -0.563315 2App -0.513247 11Ap -0.498223 12Ap -0.484321 3App -0.442936 13Ap -0.352409 Alpha Virtual: 4App 0.065804 14Ap 0.101120 15Ap 0.148994 16Ap 0.170125 5App 0.171429 17Ap 0.184615 6App 0.185185 18Ap 0.257227 19Ap 0.321999 20Ap 0.337982 7App 0.396863 21Ap 0.408328 8App 0.414822 22Ap 0.436614 23Ap 0.546190 9App 0.557647 24Ap 0.573545 25Ap 0.623325 26Ap 0.642098 10App 0.657347 11App 0.660356 27Ap 0.664273 28Ap 0.677016 29Ap 0.715112 30Ap 0.729328 31Ap 0.790193 32Ap 0.895430 33Ap 0.938524 12App 1.005833 34Ap 1.021662 35Ap 1.146303 36Ap 1.612370 37Ap 2.259778 13App 2.260791 14App 2.293352 38Ap 2.295821 39Ap 2.309508 40Ap 2.332471 15App 2.670273 41Ap 2.796611 42Ap 2.872742 43Ap 2.963488 44Ap 2.968265 16App 2.971486 45Ap 3.080294 17App 3.087677 46Ap 3.241747 18App 4.996310 47Ap 5.066318 48Ap 5.084271 49Ap 23.613204 50Ap 23.829772 51Ap 23.854039 52Ap 50.420971 Beta Occupied: 1Ap -19.322760 2Ap -10.449703 3Ap -10.350575 4Ap -10.350277 5Ap -1.180895 6Ap -0.901171 7Ap -0.841961 8Ap -0.650548 9Ap -0.574922 1App -0.573487 10Ap -0.563315 2App -0.513247 11Ap -0.498223 12Ap -0.484321 3App -0.442936 13Ap -0.352409 Beta Virtual: 4App 0.065804 14Ap 0.101120 15Ap 0.148994 16Ap 0.170125 5App 0.171429 17Ap 0.184615 6App 0.185185 18Ap 0.257227 19Ap 0.321999 20Ap 0.337982 7App 0.396863 21Ap 0.408328 8App 0.414822 22Ap 0.436614 23Ap 0.546190 9App 0.557647 24Ap 0.573545 25Ap 0.623325 26Ap 0.642098 10App 0.657347 11App 0.660356 27Ap 0.664273 28Ap 0.677016 29Ap 0.715112 30Ap 0.729328 31Ap 0.790193 32Ap 0.895430 33Ap 0.938524 12App 1.005833 34Ap 1.021662 35Ap 1.146303 36Ap 1.612370 37Ap 2.259778 13App 2.260791 14App 2.293352 38Ap 2.295821 39Ap 2.309508 40Ap 2.332471 15App 2.670273 41Ap 2.796611 42Ap 2.872742 43Ap 2.963488 44Ap 2.968265 16App 2.971486 45Ap 3.080294 17App 3.087677 46Ap 3.241747 18App 4.996310 47Ap 5.066318 48Ap 5.084271 49Ap 23.613204 50Ap 23.829772 51Ap 23.854039 52Ap 50.420971 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212515654955 => Energetics <= Nuclear Repulsion Energy = 119.0104633564133536 One-Electron Energy = -496.2063102482653107 Two-Electron Energy = 203.0064886318250217 DFT Exchange-Correlation Energy = -18.9895579498608171 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267910533383042 Total Energy = -193.0521251565494367 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9664 Y: -4.8866 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6972 Y: 3.6770 Z: 0.0000 Dipole Moment: [e a0] X: -0.2692 Y: -1.2096 Z: 0.0000 Total: 1.2392 Dipole Moment: [D] X: -0.6844 Y: -3.0745 Z: 0.0000 Total: 3.1497 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:09:32 2021 Module time: user time = 177.52 seconds = 2.96 minutes system time = 0.87 seconds = 0.01 minutes total time = 48 seconds = 0.80 minutes Total time: user time = 16842.73 seconds = 280.71 minutes system time = 83.44 seconds = 1.39 minutes total time = 4574 seconds = 76.23 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.448469239345 0.000000000000 12.000000000000 C 0.020300415012 0.080261783217 0.000000000000 12.000000000000 O 0.239386006453 1.297401414433 0.000000000000 15.994914619570 C 1.142977909503 -0.922888358247 0.000000000000 12.000000000000 H 2.099057296636 -0.406790011780 0.000000000000 1.007825032230 H 1.075553620209 -1.568522987794 0.878882249439 1.007825032230 H 1.075553620209 -1.568522987794 -0.878882249439 1.007825032230 H -1.436808040327 -1.535007084165 0.000000000000 1.007825032230 H -1.922580026356 -0.069501099862 0.877170446261 1.007825032230 H -1.922580026356 -0.069501099862 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33808 B = 0.28201 C = 0.16300 [cm^-1] Rotational constants: A = 10135.47059 B = 8454.56515 C = 4886.54440 [MHz] Nuclear repulsion = 118.996642784522720 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1733 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4048363487E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05220985767949 -1.93052e+02 3.17764e-05 @DF-UKS iter 1: -193.05212432416056 8.55335e-05 5.51082e-06 DIIS @DF-UKS iter 2: -193.05212436838701 -4.42265e-08 4.51238e-06 DIIS @DF-UKS iter 3: -193.05212438602405 -1.76370e-08 1.64542e-06 DIIS @DF-UKS iter 4: -193.05212438939594 -3.37189e-09 2.56036e-07 DIIS @DF-UKS iter 5: -193.05212438955107 -1.55126e-10 7.21853e-08 DIIS @DF-UKS iter 6: -193.05212438956175 -1.06866e-11 1.34508e-08 DIIS @DF-UKS iter 7: -193.05212438956221 -4.54747e-13 4.83723e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.598721155E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.598721155E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322818 2Ap -10.449769 3Ap -10.350527 4Ap -10.350286 5Ap -1.180908 6Ap -0.901106 7Ap -0.841936 8Ap -0.650477 9Ap -0.574883 1App -0.573430 10Ap -0.563366 2App -0.513238 11Ap -0.498356 12Ap -0.484367 3App -0.442988 13Ap -0.352391 Alpha Virtual: 4App 0.065837 14Ap 0.101133 15Ap 0.149022 16Ap 0.170199 5App 0.171422 17Ap 0.184631 6App 0.185168 18Ap 0.257016 19Ap 0.321933 20Ap 0.337978 7App 0.396862 21Ap 0.408447 8App 0.414576 22Ap 0.436426 23Ap 0.546115 9App 0.557597 24Ap 0.573550 25Ap 0.623436 26Ap 0.642113 10App 0.657381 11App 0.660351 27Ap 0.664434 28Ap 0.677018 29Ap 0.715027 30Ap 0.729240 31Ap 0.790243 32Ap 0.895272 33Ap 0.938513 12App 1.005771 34Ap 1.021721 35Ap 1.146240 36Ap 1.612322 37Ap 2.259790 13App 2.260757 14App 2.293347 38Ap 2.295883 39Ap 2.309516 40Ap 2.332512 15App 2.670266 41Ap 2.796839 42Ap 2.873142 43Ap 2.963240 44Ap 2.967189 16App 2.971473 45Ap 3.080503 17App 3.087524 46Ap 3.241796 18App 4.996243 47Ap 5.066247 48Ap 5.084178 49Ap 23.613433 50Ap 23.829684 51Ap 23.853665 52Ap 50.420905 Beta Occupied: 1Ap -19.322818 2Ap -10.449769 3Ap -10.350527 4Ap -10.350286 5Ap -1.180908 6Ap -0.901106 7Ap -0.841936 8Ap -0.650477 9Ap -0.574883 1App -0.573430 10Ap -0.563366 2App -0.513238 11Ap -0.498356 12Ap -0.484367 3App -0.442988 13Ap -0.352391 Beta Virtual: 4App 0.065837 14Ap 0.101133 15Ap 0.149022 16Ap 0.170199 5App 0.171422 17Ap 0.184631 6App 0.185168 18Ap 0.257016 19Ap 0.321933 20Ap 0.337978 7App 0.396862 21Ap 0.408447 8App 0.414576 22Ap 0.436426 23Ap 0.546115 9App 0.557597 24Ap 0.573550 25Ap 0.623436 26Ap 0.642113 10App 0.657381 11App 0.660351 27Ap 0.664434 28Ap 0.677018 29Ap 0.715027 30Ap 0.729240 31Ap 0.790243 32Ap 0.895272 33Ap 0.938513 12App 1.005771 34Ap 1.021721 35Ap 1.146240 36Ap 1.612322 37Ap 2.259790 13App 2.260757 14App 2.293347 38Ap 2.295883 39Ap 2.309516 40Ap 2.332512 15App 2.670266 41Ap 2.796839 42Ap 2.873142 43Ap 2.963240 44Ap 2.967189 16App 2.971473 45Ap 3.080503 17App 3.087524 46Ap 3.241796 18App 4.996243 47Ap 5.066247 48Ap 5.084178 49Ap 23.613433 50Ap 23.829684 51Ap 23.853665 52Ap 50.420905 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212438956221 => Energetics <= Nuclear Repulsion Energy = 118.9966427845227201 One-Electron Energy = -496.1785065345410999 Two-Electron Energy = 202.9924522387140939 DFT Exchange-Correlation Energy = -18.9895061501680118 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267932719100989 Total Energy = -193.0521243895621808 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9661 Y: -4.8853 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6975 Y: 3.6758 Z: 0.0000 Dipole Moment: [e a0] X: -0.2686 Y: -1.2095 Z: 0.0000 Total: 1.2390 Dipole Moment: [D] X: -0.6828 Y: -3.0743 Z: 0.0000 Total: 3.1492 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:10:27 2021 Module time: user time = 201.42 seconds = 3.36 minutes system time = 1.04 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 17044.19 seconds = 284.07 minutes system time = 84.48 seconds = 1.41 minutes total time = 4629 seconds = 77.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447325698446 0.000000000000 12.000000000000 C 0.020312904718 0.079846797606 0.000000000000 12.000000000000 O 0.238984067754 1.297060953254 0.000000000000 15.994914619570 C 1.143331889993 -0.922921032785 0.000000000000 12.000000000000 H 2.099235498845 -0.406497187179 0.000000000000 1.007825032230 H 1.076127432410 -1.568578581752 0.878882249439 1.007825032230 H 1.076127432410 -1.568578581752 -0.878882249439 1.007825032230 H -1.436245494104 -1.535918097228 0.000000000000 1.007825032230 H -1.922516432273 -0.070577595116 0.877170446261 1.007825032230 H -1.922516432273 -0.070577595116 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33831 B = 0.28193 C = 0.16302 [cm^-1] Rotational constants: A = 10142.33933 B = 8451.98156 C = 4887.27668 [MHz] Nuclear repulsion = 119.003529147477678 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4005419892E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05203811674949 -1.93052e+02 3.17241e-05 @DF-UKS iter 1: -193.05212460676876 -8.64900e-05 5.50395e-06 DIIS @DF-UKS iter 2: -193.05212465105387 -4.42851e-08 4.49655e-06 DIIS @DF-UKS iter 3: -193.05212466854471 -1.74908e-08 1.64601e-06 DIIS @DF-UKS iter 4: -193.05212467191836 -3.37366e-09 2.56707e-07 DIIS @DF-UKS iter 5: -193.05212467207377 -1.55410e-10 7.23833e-08 DIIS @DF-UKS iter 6: -193.05212467208440 -1.06297e-11 1.34636e-08 DIIS @DF-UKS iter 7: -193.05212467208503 -6.25278e-13 4.84305e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 0.000000000E+00 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 0.000000000E+00 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322761 2Ap -10.449717 3Ap -10.350526 4Ap -10.350319 5Ap -1.180901 6Ap -0.901079 7Ap -0.841990 8Ap -0.650508 9Ap -0.574822 1App -0.573561 10Ap -0.563248 2App -0.513452 11Ap -0.498100 12Ap -0.484348 3App -0.443014 13Ap -0.352377 Alpha Virtual: 4App 0.065835 14Ap 0.101121 15Ap 0.149030 16Ap 0.170105 5App 0.171433 17Ap 0.184577 6App 0.185203 18Ap 0.257170 19Ap 0.322067 20Ap 0.337883 7App 0.396872 21Ap 0.408051 8App 0.415151 22Ap 0.436525 23Ap 0.546180 9App 0.557650 24Ap 0.573355 25Ap 0.623374 26Ap 0.642218 10App 0.657658 11App 0.660360 27Ap 0.664088 28Ap 0.676918 29Ap 0.715046 30Ap 0.729366 31Ap 0.790131 32Ap 0.895503 33Ap 0.938449 12App 1.005795 34Ap 1.021548 35Ap 1.146255 36Ap 1.612182 37Ap 2.259747 13App 2.260790 14App 2.293342 38Ap 2.296016 39Ap 2.309464 40Ap 2.332441 15App 2.670269 41Ap 2.796534 42Ap 2.873005 43Ap 2.963403 44Ap 2.967688 16App 2.971814 45Ap 3.080050 17App 3.087898 46Ap 3.241419 18App 4.996281 47Ap 5.066290 48Ap 5.084236 49Ap 23.613213 50Ap 23.829761 51Ap 23.853890 52Ap 50.420902 Beta Occupied: 1Ap -19.322761 2Ap -10.449717 3Ap -10.350526 4Ap -10.350319 5Ap -1.180901 6Ap -0.901079 7Ap -0.841990 8Ap -0.650508 9Ap -0.574822 1App -0.573561 10Ap -0.563248 2App -0.513452 11Ap -0.498100 12Ap -0.484348 3App -0.443014 13Ap -0.352377 Beta Virtual: 4App 0.065835 14Ap 0.101121 15Ap 0.149030 16Ap 0.170105 5App 0.171433 17Ap 0.184577 6App 0.185203 18Ap 0.257170 19Ap 0.322067 20Ap 0.337883 7App 0.396872 21Ap 0.408051 8App 0.415151 22Ap 0.436525 23Ap 0.546180 9App 0.557650 24Ap 0.573355 25Ap 0.623374 26Ap 0.642218 10App 0.657658 11App 0.660360 27Ap 0.664088 28Ap 0.676918 29Ap 0.715046 30Ap 0.729366 31Ap 0.790131 32Ap 0.895503 33Ap 0.938449 12App 1.005795 34Ap 1.021548 35Ap 1.146255 36Ap 1.612182 37Ap 2.259747 13App 2.260790 14App 2.293342 38Ap 2.296016 39Ap 2.309464 40Ap 2.332441 15App 2.670269 41Ap 2.796534 42Ap 2.873005 43Ap 2.963403 44Ap 2.967688 16App 2.971814 45Ap 3.080050 17App 3.087898 46Ap 3.241419 18App 4.996281 47Ap 5.066290 48Ap 5.084236 49Ap 23.613213 50Ap 23.829761 51Ap 23.853890 52Ap 50.420902 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212467208503 => Energetics <= Nuclear Repulsion Energy = 119.0035291474776784 One-Electron Energy = -496.1924853526082870 Two-Electron Energy = 202.9996130192284340 DFT Exchange-Correlation Energy = -18.9895740478205290 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267925616376339 Total Energy = -193.0521246720850286 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9642 Y: -4.8880 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6787 Z: 0.0000 Dipole Moment: [e a0] X: -0.2682 Y: -1.2093 Z: 0.0000 Total: 1.2387 Dipole Moment: [D] X: -0.6816 Y: -3.0738 Z: 0.0000 Total: 3.1485 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:11:22 2021 Module time: user time = 201.20 seconds = 3.35 minutes system time = 0.98 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 17245.43 seconds = 287.42 minutes system time = 85.46 seconds = 1.42 minutes total time = 4684 seconds = 78.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.019649994899 0.080052396278 0.000000000000 12.000000000000 O 0.239410077203 1.297230496799 0.000000000000 15.994914619570 C 1.143392183645 -0.922900397269 0.000000000000 12.000000000000 H 2.099380834516 -0.406634029048 0.000000000000 1.007825032230 H 1.076081370871 -1.568546857758 0.878882249439 1.007825032230 H 1.076081370871 -1.568546857758 -0.878882249439 1.007825032230 H -1.436286105132 -1.535472519102 0.000000000000 1.007825032230 H -1.922315648874 -0.070051956248 0.877170446261 1.007825032230 H -1.922315648874 -0.070051956248 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33820 B = 0.28194 C = 0.16300 [cm^-1] Rotational constants: A = 10138.84327 B = 8452.27989 C = 4886.56447 [MHz] Nuclear repulsion = 118.996414095921892 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4059227063E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05200093948173 -1.93052e+02 3.80537e-05 @DF-UKS iter 1: -193.05212502918766 -1.24090e-04 5.80210e-06 DIIS @DF-UKS iter 2: -193.05212507434385 -4.51562e-08 4.55511e-06 DIIS @DF-UKS iter 3: -193.05212509741773 -2.30739e-08 1.34969e-06 DIIS @DF-UKS iter 4: -193.05212509926844 -1.85071e-09 6.68249e-07 DIIS @DF-UKS iter 5: -193.05212509986882 -6.00380e-10 8.41903e-08 DIIS @DF-UKS iter 6: -193.05212509988621 -1.73941e-11 2.54600e-08 DIIS @DF-UKS iter 7: -193.05212509988735 -1.13687e-12 5.34416e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -6.394884622E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -6.394884622E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322768 2Ap -10.449749 3Ap -10.350560 4Ap -10.350278 5Ap -1.180798 6Ap -0.901090 7Ap -0.841986 8Ap -0.650491 9Ap -0.574802 1App -0.573501 10Ap -0.563318 2App -0.513385 11Ap -0.498184 12Ap -0.484393 3App -0.442960 13Ap -0.352370 Alpha Virtual: 4App 0.065819 14Ap 0.101125 15Ap 0.149029 16Ap 0.170123 5App 0.171449 17Ap 0.184628 6App 0.185154 18Ap 0.257091 19Ap 0.321929 20Ap 0.337951 7App 0.396867 21Ap 0.408171 8App 0.414819 22Ap 0.436557 23Ap 0.546291 9App 0.557650 24Ap 0.573230 25Ap 0.623422 26Ap 0.642256 10App 0.657496 11App 0.660388 27Ap 0.664194 28Ap 0.676992 29Ap 0.715003 30Ap 0.729256 31Ap 0.790170 32Ap 0.895341 33Ap 0.938504 12App 1.005764 34Ap 1.021651 35Ap 1.146178 36Ap 1.612238 37Ap 2.259783 13App 2.260755 14App 2.293314 38Ap 2.295904 39Ap 2.309545 40Ap 2.332471 15App 2.670284 41Ap 2.796744 42Ap 2.873005 43Ap 2.962876 44Ap 2.968000 16App 2.971660 45Ap 3.080115 17App 3.087710 46Ap 3.241601 18App 4.996265 47Ap 5.066191 48Ap 5.084177 49Ap 23.613293 50Ap 23.829823 51Ap 23.853644 52Ap 50.420899 Beta Occupied: 1Ap -19.322768 2Ap -10.449749 3Ap -10.350560 4Ap -10.350278 5Ap -1.180798 6Ap -0.901090 7Ap -0.841986 8Ap -0.650491 9Ap -0.574802 1App -0.573501 10Ap -0.563318 2App -0.513385 11Ap -0.498184 12Ap -0.484393 3App -0.442960 13Ap -0.352370 Beta Virtual: 4App 0.065819 14Ap 0.101125 15Ap 0.149029 16Ap 0.170123 5App 0.171449 17Ap 0.184628 6App 0.185154 18Ap 0.257091 19Ap 0.321929 20Ap 0.337951 7App 0.396867 21Ap 0.408171 8App 0.414819 22Ap 0.436557 23Ap 0.546291 9App 0.557650 24Ap 0.573230 25Ap 0.623422 26Ap 0.642256 10App 0.657496 11App 0.660388 27Ap 0.664194 28Ap 0.676992 29Ap 0.715003 30Ap 0.729256 31Ap 0.790170 32Ap 0.895341 33Ap 0.938504 12App 1.005764 34Ap 1.021651 35Ap 1.146178 36Ap 1.612238 37Ap 2.259783 13App 2.260755 14App 2.293314 38Ap 2.295904 39Ap 2.309545 40Ap 2.332471 15App 2.670284 41Ap 2.796744 42Ap 2.873005 43Ap 2.962876 44Ap 2.968000 16App 2.971660 45Ap 3.080115 17App 3.087710 46Ap 3.241601 18App 4.996265 47Ap 5.066191 48Ap 5.084177 49Ap 23.613293 50Ap 23.829823 51Ap 23.853644 52Ap 50.420899 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212509988735 => Energetics <= Nuclear Repulsion Energy = 118.9964140959218923 One-Electron Energy = -496.1784790064990034 Two-Electron Energy = 202.9926447604543114 DFT Exchange-Correlation Energy = -18.9894982059140283 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267932561494491 Total Energy = -193.0521250998873484 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9639 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6938 Y: 3.6774 Z: 0.0000 Dipole Moment: [e a0] X: -0.2700 Y: -1.2093 Z: 0.0000 Total: 1.2391 Dipole Moment: [D] X: -0.6864 Y: -3.0738 Z: 0.0000 Total: 3.1495 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:12:16 2021 Module time: user time = 200.94 seconds = 3.35 minutes system time = 1.02 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 17446.41 seconds = 290.77 minutes system time = 86.48 seconds = 1.44 minutes total time = 4738 seconds = 78.97 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020963324831 0.080056184546 0.000000000000 12.000000000000 O 0.238959997005 1.297231870888 0.000000000000 15.994914619570 C 1.142917615851 -0.922908993763 0.000000000000 12.000000000000 H 2.098911960965 -0.406653169911 0.000000000000 1.007825032230 H 1.075599681748 -1.568554711789 0.878882249439 1.007825032230 H 1.075599681748 -1.568554711789 -0.878882249439 1.007825032230 H -1.436767429300 -1.535452662291 0.000000000000 1.007825032230 H -1.922780809756 -0.070026738731 0.877170446261 1.007825032230 H -1.922780809756 -0.070026738731 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33820 B = 0.28200 C = 0.16302 [cm^-1] Rotational constants: A = 10138.96188 B = 8454.26836 C = 4887.25660 [MHz] Nuclear repulsion = 119.003758003737133 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3993740718E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05224887243031 -1.93052e+02 3.80475e-05 @DF-UKS iter 1: -193.05212480150465 1.24071e-04 5.79240e-06 DIIS @DF-UKS iter 2: -193.05212484665344 -4.51488e-08 4.53691e-06 DIIS @DF-UKS iter 3: -193.05212486959078 -2.29373e-08 1.34410e-06 DIIS @DF-UKS iter 4: -193.05212487142290 -1.83212e-09 6.69219e-07 DIIS @DF-UKS iter 5: -193.05212487202368 -6.00778e-10 8.40919e-08 DIIS @DF-UKS iter 6: -193.05212487204074 -1.70530e-11 2.52894e-08 DIIS @DF-UKS iter 7: -193.05212487204238 -1.64846e-12 5.34580e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.776356839E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.776356839E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322811 2Ap -10.449737 3Ap -10.350493 4Ap -10.350326 5Ap -1.181010 6Ap -0.901096 7Ap -0.841939 8Ap -0.650494 9Ap -0.574903 1App -0.573490 10Ap -0.563296 2App -0.513304 11Ap -0.498271 12Ap -0.484323 3App -0.443042 13Ap -0.352398 Alpha Virtual: 4App 0.065853 14Ap 0.101129 15Ap 0.149023 16Ap 0.170181 5App 0.171406 17Ap 0.184580 6App 0.185217 18Ap 0.257094 19Ap 0.322070 20Ap 0.337909 7App 0.396867 21Ap 0.408327 8App 0.414907 22Ap 0.436394 23Ap 0.546005 9App 0.557596 24Ap 0.573675 25Ap 0.623389 26Ap 0.642075 10App 0.657544 11App 0.660323 27Ap 0.664327 28Ap 0.676941 29Ap 0.715066 30Ap 0.729353 31Ap 0.790204 32Ap 0.895434 33Ap 0.938458 12App 1.005803 34Ap 1.021618 35Ap 1.146317 36Ap 1.612267 37Ap 2.259753 13App 2.260791 14App 2.293375 38Ap 2.295996 39Ap 2.309435 40Ap 2.332481 15App 2.670251 41Ap 2.796630 42Ap 2.873138 43Ap 2.963705 44Ap 2.966942 16App 2.971628 45Ap 3.080442 17App 3.087711 46Ap 3.241617 18App 4.996259 47Ap 5.066346 48Ap 5.084237 49Ap 23.613353 50Ap 23.829615 51Ap 23.853919 52Ap 50.420908 Beta Occupied: 1Ap -19.322811 2Ap -10.449737 3Ap -10.350493 4Ap -10.350326 5Ap -1.181010 6Ap -0.901096 7Ap -0.841939 8Ap -0.650494 9Ap -0.574903 1App -0.573490 10Ap -0.563296 2App -0.513304 11Ap -0.498271 12Ap -0.484323 3App -0.443042 13Ap -0.352398 Beta Virtual: 4App 0.065853 14Ap 0.101129 15Ap 0.149023 16Ap 0.170181 5App 0.171406 17Ap 0.184580 6App 0.185217 18Ap 0.257094 19Ap 0.322070 20Ap 0.337909 7App 0.396867 21Ap 0.408327 8App 0.414907 22Ap 0.436394 23Ap 0.546005 9App 0.557596 24Ap 0.573675 25Ap 0.623389 26Ap 0.642075 10App 0.657544 11App 0.660323 27Ap 0.664327 28Ap 0.676941 29Ap 0.715066 30Ap 0.729353 31Ap 0.790204 32Ap 0.895434 33Ap 0.938458 12App 1.005803 34Ap 1.021618 35Ap 1.146317 36Ap 1.612267 37Ap 2.259753 13App 2.260791 14App 2.293375 38Ap 2.295996 39Ap 2.309435 40Ap 2.332481 15App 2.670251 41Ap 2.796630 42Ap 2.873138 43Ap 2.963705 44Ap 2.966942 16App 2.971628 45Ap 3.080442 17App 3.087711 46Ap 3.241617 18App 4.996259 47Ap 5.066346 48Ap 5.084237 49Ap 23.613353 50Ap 23.829615 51Ap 23.853919 52Ap 50.420908 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212487204238 => Energetics <= Nuclear Repulsion Energy = 119.0037580037371328 One-Electron Energy = -496.1925171867767403 Two-Electron Energy = 202.9994238533439272 DFT Exchange-Correlation Energy = -18.9895821210551610 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267925787084790 Total Energy = -193.0521248720423557 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9665 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6998 Y: 3.6771 Z: 0.0000 Dipole Moment: [e a0] X: -0.2668 Y: -1.2095 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6780 Y: -3.0743 Z: 0.0000 Total: 3.1482 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:13:11 2021 Module time: user time = 201.75 seconds = 3.36 minutes system time = 0.96 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 17648.20 seconds = 294.14 minutes system time = 87.44 seconds = 1.46 minutes total time = 4793 seconds = 79.88 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.079406453818 0.000000000000 12.000000000000 O 0.239246166080 1.297472412194 0.000000000000 15.994914619570 C 1.143099791283 -0.922710795415 0.000000000000 12.000000000000 H 2.099118318643 -0.406499751273 0.000000000000 1.007825032230 H 1.075751614396 -1.568353360361 0.878882249439 1.007825032230 H 1.075751614396 -1.568353360361 -0.878882249439 1.007825032230 H -1.436613946764 -1.535133628774 0.000000000000 1.007825032230 H -1.922558685159 -0.069684939426 0.877170446261 1.007825032230 H -1.922558685159 -0.069684939426 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33817 B = 0.28198 C = 0.16301 [cm^-1] Rotational constants: A = 10138.15625 B = 8453.68379 C = 4886.87406 [MHz] Nuclear repulsion = 118.993570954008391 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3960940261E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05132359000987 -1.93051e+02 6.02993e-05 @DF-UKS iter 1: -193.05212430456083 -8.00715e-04 1.59864e-05 DIIS @DF-UKS iter 2: -193.05212426958138 3.49795e-08 1.98384e-05 DIIS @DF-UKS iter 3: -193.05212466455237 -3.94971e-07 2.30084e-06 DIIS @DF-UKS iter 4: -193.05212467150761 -6.95525e-09 7.73246e-07 DIIS @DF-UKS iter 5: -193.05212467238528 -8.77662e-10 9.51111e-08 DIIS @DF-UKS iter 6: -193.05212467241716 -3.18892e-11 3.29964e-08 DIIS @DF-UKS iter 7: -193.05212467241910 -1.93268e-12 6.96458e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.552713679E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.552713679E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322694 2Ap -10.449742 3Ap -10.350563 4Ap -10.350345 5Ap -1.180325 6Ap -0.901228 7Ap -0.842052 8Ap -0.650557 9Ap -0.574793 1App -0.573476 10Ap -0.563358 2App -0.513364 11Ap -0.498063 12Ap -0.484444 3App -0.442703 13Ap -0.352392 Alpha Virtual: 4App 0.065657 14Ap 0.101106 15Ap 0.149005 16Ap 0.170141 5App 0.171383 17Ap 0.184585 6App 0.185171 18Ap 0.257164 19Ap 0.321946 20Ap 0.337927 7App 0.396824 21Ap 0.408268 8App 0.414795 22Ap 0.436487 23Ap 0.546202 9App 0.557724 24Ap 0.573560 25Ap 0.623322 26Ap 0.642112 10App 0.657438 11App 0.660299 27Ap 0.664272 28Ap 0.676980 29Ap 0.714510 30Ap 0.729336 31Ap 0.790139 32Ap 0.895358 33Ap 0.938561 12App 1.005780 34Ap 1.021614 35Ap 1.146104 36Ap 1.612134 37Ap 2.259742 13App 2.260701 14App 2.293314 38Ap 2.295917 39Ap 2.309446 40Ap 2.332442 15App 2.670286 41Ap 2.796579 42Ap 2.872905 43Ap 2.963940 44Ap 2.967615 16App 2.971527 45Ap 3.080257 17App 3.087704 46Ap 3.241828 18App 4.996314 47Ap 5.065870 48Ap 5.084134 49Ap 23.612943 50Ap 23.829774 51Ap 23.854014 52Ap 50.420862 Beta Occupied: 1Ap -19.322694 2Ap -10.449742 3Ap -10.350563 4Ap -10.350345 5Ap -1.180325 6Ap -0.901228 7Ap -0.842052 8Ap -0.650557 9Ap -0.574793 1App -0.573476 10Ap -0.563358 2App -0.513364 11Ap -0.498063 12Ap -0.484444 3App -0.442703 13Ap -0.352392 Beta Virtual: 4App 0.065657 14Ap 0.101106 15Ap 0.149005 16Ap 0.170141 5App 0.171383 17Ap 0.184585 6App 0.185171 18Ap 0.257164 19Ap 0.321946 20Ap 0.337927 7App 0.396824 21Ap 0.408268 8App 0.414795 22Ap 0.436487 23Ap 0.546202 9App 0.557724 24Ap 0.573560 25Ap 0.623322 26Ap 0.642112 10App 0.657438 11App 0.660299 27Ap 0.664272 28Ap 0.676980 29Ap 0.714510 30Ap 0.729336 31Ap 0.790139 32Ap 0.895358 33Ap 0.938561 12App 1.005780 34Ap 1.021614 35Ap 1.146104 36Ap 1.612134 37Ap 2.259742 13App 2.260701 14App 2.293314 38Ap 2.295917 39Ap 2.309446 40Ap 2.332442 15App 2.670286 41Ap 2.796579 42Ap 2.872905 43Ap 2.963940 44Ap 2.967615 16App 2.971527 45Ap 3.080257 17App 3.087704 46Ap 3.241828 18App 4.996314 47Ap 5.065870 48Ap 5.084134 49Ap 23.612943 50Ap 23.829774 51Ap 23.854014 52Ap 50.420862 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212467241910 => Energetics <= Nuclear Repulsion Energy = 118.9935709540083906 One-Electron Energy = -496.1739826643304809 Two-Electron Energy = 202.9907880196139729 DFT Exchange-Correlation Energy = -18.9892930337308812 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267920520199859 Total Energy = -193.0521246724190405 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9655 Y: -4.8852 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6970 Y: 3.6740 Z: 0.0000 Dipole Moment: [e a0] X: -0.2685 Y: -1.2112 Z: 0.0000 Total: 1.2406 Dipole Moment: [D] X: -0.6825 Y: -3.0786 Z: 0.0000 Total: 3.1534 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:14:05 2021 Module time: user time = 201.21 seconds = 3.35 minutes system time = 1.01 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 17849.45 seconds = 297.49 minutes system time = 88.45 seconds = 1.47 minutes total time = 4847 seconds = 80.78 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080702127005 0.000000000000 12.000000000000 O 0.239123908127 1.296989955494 0.000000000000 15.994914619570 C 1.143210008213 -0.923098595617 0.000000000000 12.000000000000 H 2.099174476838 -0.406787447687 0.000000000000 1.007825032230 H 1.075929438223 -1.568748209186 0.878882249439 1.007825032230 H 1.075929438223 -1.568748209186 -0.878882249439 1.007825032230 H -1.436439587668 -1.535791552619 0.000000000000 1.007825032230 H -1.922537773471 -0.070393755553 0.877170446261 1.007825032230 H -1.922537773471 -0.070393755553 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33822 B = 0.28196 C = 0.16301 [cm^-1] Rotational constants: A = 10139.64684 B = 8452.86577 C = 4886.94696 [MHz] Nuclear repulsion = 119.006624184853209 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1727 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4092887680E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05292701911026 -1.93053e+02 6.04153e-05 @DF-UKS iter 1: -193.05212363769328 8.03381e-04 1.59772e-05 DIIS @DF-UKS iter 2: -193.05212360435331 3.33400e-08 1.97939e-05 DIIS @DF-UKS iter 3: -193.05212399739594 -3.93043e-07 2.29492e-06 DIIS @DF-UKS iter 4: -193.05212400431230 -6.91637e-09 7.73421e-07 DIIS @DF-UKS iter 5: -193.05212400519036 -8.78060e-10 9.52736e-08 DIIS @DF-UKS iter 6: -193.05212400522208 -3.17186e-11 3.31641e-08 DIIS @DF-UKS iter 7: -193.05212400522402 -1.93268e-12 6.95644e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -1.421085472E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -1.421085472E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322886 2Ap -10.449744 3Ap -10.350490 4Ap -10.350259 5Ap -1.181485 6Ap -0.900957 7Ap -0.841873 8Ap -0.650428 9Ap -0.574911 1App -0.573516 10Ap -0.563257 2App -0.513326 11Ap -0.498392 12Ap -0.484273 3App -0.443299 13Ap -0.352375 Alpha Virtual: 4App 0.066015 14Ap 0.101148 15Ap 0.149046 16Ap 0.170164 5App 0.171472 17Ap 0.184623 6App 0.185200 18Ap 0.257022 19Ap 0.322053 20Ap 0.337933 7App 0.396910 21Ap 0.408229 8App 0.414931 22Ap 0.436464 23Ap 0.546094 9App 0.557522 24Ap 0.573346 25Ap 0.623489 26Ap 0.642218 10App 0.657602 11App 0.660411 27Ap 0.664248 28Ap 0.676955 29Ap 0.715554 30Ap 0.729282 31Ap 0.790235 32Ap 0.895417 33Ap 0.938403 12App 1.005787 34Ap 1.021655 35Ap 1.146392 36Ap 1.612369 37Ap 2.259794 13App 2.260845 14App 2.293375 38Ap 2.295983 39Ap 2.309534 40Ap 2.332509 15App 2.670249 41Ap 2.796793 42Ap 2.873241 43Ap 2.962710 44Ap 2.967256 16App 2.971760 45Ap 3.080298 17App 3.087717 46Ap 3.241388 18App 4.996210 47Ap 5.066671 48Ap 5.084280 49Ap 23.613703 50Ap 23.829672 51Ap 23.853542 52Ap 50.420945 Beta Occupied: 1Ap -19.322886 2Ap -10.449744 3Ap -10.350490 4Ap -10.350259 5Ap -1.181485 6Ap -0.900957 7Ap -0.841873 8Ap -0.650428 9Ap -0.574911 1App -0.573516 10Ap -0.563257 2App -0.513326 11Ap -0.498392 12Ap -0.484273 3App -0.443299 13Ap -0.352375 Beta Virtual: 4App 0.066015 14Ap 0.101148 15Ap 0.149046 16Ap 0.170164 5App 0.171472 17Ap 0.184623 6App 0.185200 18Ap 0.257022 19Ap 0.322053 20Ap 0.337933 7App 0.396910 21Ap 0.408229 8App 0.414931 22Ap 0.436464 23Ap 0.546094 9App 0.557522 24Ap 0.573346 25Ap 0.623489 26Ap 0.642218 10App 0.657602 11App 0.660411 27Ap 0.664248 28Ap 0.676955 29Ap 0.715554 30Ap 0.729282 31Ap 0.790235 32Ap 0.895417 33Ap 0.938403 12App 1.005787 34Ap 1.021655 35Ap 1.146392 36Ap 1.612369 37Ap 2.259794 13App 2.260845 14App 2.293375 38Ap 2.295983 39Ap 2.309534 40Ap 2.332509 15App 2.670249 41Ap 2.796793 42Ap 2.873241 43Ap 2.962710 44Ap 2.967256 16App 2.971760 45Ap 3.080298 17App 3.087717 46Ap 3.241388 18App 4.996210 47Ap 5.066671 48Ap 5.084280 49Ap 23.613703 50Ap 23.829672 51Ap 23.853542 52Ap 50.420945 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212400522402 => Energetics <= Nuclear Repulsion Energy = 119.0066241848532087 One-Electron Energy = -496.1970541085327113 Two-Electron Energy = 203.0013006769476647 DFT Exchange-Correlation Energy = -18.9897885452536421 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267937867614378 Total Energy = -193.0521240052240728 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9649 Y: -4.8882 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6966 Y: 3.6805 Z: 0.0000 Dipole Moment: [e a0] X: -0.2683 Y: -1.2076 Z: 0.0000 Total: 1.2371 Dipole Moment: [D] X: -0.6819 Y: -3.0695 Z: 0.0000 Total: 3.1443 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:15:00 2021 Module time: user time = 201.29 seconds = 3.35 minutes system time = 1.01 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 18050.78 seconds = 300.85 minutes system time = 89.47 seconds = 1.49 minutes total time = 4902 seconds = 81.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.238878975233 1.297326296706 0.000000000000 15.994914619570 C 1.143419281791 -0.923159587218 0.000000000000 12.000000000000 H 2.099610668903 -0.407268637800 0.000000000000 1.007825032230 H 1.075854923162 -1.568779613286 0.878882249439 1.007825032230 H 1.075854923162 -1.568779613286 -0.878882249439 1.007825032230 H -1.436499559075 -1.534718665519 0.000000000000 1.007825032230 H -1.921953629666 -0.069107241559 0.877170446261 1.007825032230 H -1.921953629666 -0.069107241559 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33819 B = 0.28192 C = 0.16299 [cm^-1] Rotational constants: A = 10138.66973 B = 8451.84714 C = 4886.37952 [MHz] Nuclear repulsion = 118.996444352980816 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1726 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4054170872E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05225672454736 -1.93052e+02 2.50811e-05 @DF-UKS iter 1: -193.05212492258642 1.31802e-04 3.51082e-06 DIIS @DF-UKS iter 2: -193.05212494959693 -2.70105e-08 1.57558e-06 DIIS @DF-UKS iter 3: -193.05212495321922 -3.62229e-09 5.25166e-07 DIIS @DF-UKS iter 4: -193.05212495367653 -4.57305e-10 2.76859e-07 DIIS @DF-UKS iter 5: -193.05212495376350 -8.69704e-11 1.10672e-07 DIIS @DF-UKS iter 6: -193.05212495378140 -1.79057e-11 1.02704e-08 DIIS @DF-UKS iter 7: -193.05212495378169 -2.84217e-13 3.91870e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -1.065814104E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -1.065814104E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322788 2Ap -10.449756 3Ap -10.350461 4Ap -10.350337 5Ap -1.180874 6Ap -0.901079 7Ap -0.841973 8Ap -0.650453 9Ap -0.574828 1App -0.573474 10Ap -0.563358 2App -0.513338 11Ap -0.498276 12Ap -0.484425 3App -0.442985 13Ap -0.352364 Alpha Virtual: 4App 0.065848 14Ap 0.101134 15Ap 0.149041 16Ap 0.170187 5App 0.171420 17Ap 0.184614 6App 0.185189 18Ap 0.257023 19Ap 0.322007 20Ap 0.337892 7App 0.396848 21Ap 0.408299 8App 0.414682 22Ap 0.436496 23Ap 0.546179 9App 0.557618 24Ap 0.573289 25Ap 0.623501 26Ap 0.642176 10App 0.657496 11App 0.660355 27Ap 0.664406 28Ap 0.676997 29Ap 0.714996 30Ap 0.729292 31Ap 0.790210 32Ap 0.895335 33Ap 0.938490 12App 1.005770 34Ap 1.021642 35Ap 1.146226 36Ap 1.612260 37Ap 2.259785 13App 2.260728 14App 2.293335 38Ap 2.296000 39Ap 2.309482 40Ap 2.332503 15App 2.670282 41Ap 2.796823 42Ap 2.873111 43Ap 2.963023 44Ap 2.967360 16App 2.971593 45Ap 3.080334 17App 3.087622 46Ap 3.241796 18App 4.996261 47Ap 5.066246 48Ap 5.084180 49Ap 23.613415 50Ap 23.829766 51Ap 23.853601 52Ap 50.420899 Beta Occupied: 1Ap -19.322788 2Ap -10.449756 3Ap -10.350461 4Ap -10.350337 5Ap -1.180874 6Ap -0.901079 7Ap -0.841973 8Ap -0.650453 9Ap -0.574828 1App -0.573474 10Ap -0.563358 2App -0.513338 11Ap -0.498276 12Ap -0.484425 3App -0.442985 13Ap -0.352364 Beta Virtual: 4App 0.065848 14Ap 0.101134 15Ap 0.149041 16Ap 0.170187 5App 0.171420 17Ap 0.184614 6App 0.185189 18Ap 0.257023 19Ap 0.322007 20Ap 0.337892 7App 0.396848 21Ap 0.408299 8App 0.414682 22Ap 0.436496 23Ap 0.546179 9App 0.557618 24Ap 0.573289 25Ap 0.623501 26Ap 0.642176 10App 0.657496 11App 0.660355 27Ap 0.664406 28Ap 0.676997 29Ap 0.714996 30Ap 0.729292 31Ap 0.790210 32Ap 0.895335 33Ap 0.938490 12App 1.005770 34Ap 1.021642 35Ap 1.146226 36Ap 1.612260 37Ap 2.259785 13App 2.260728 14App 2.293335 38Ap 2.296000 39Ap 2.309482 40Ap 2.332503 15App 2.670282 41Ap 2.796823 42Ap 2.873111 43Ap 2.963023 44Ap 2.967360 16App 2.971593 45Ap 3.080334 17App 3.087622 46Ap 3.241796 18App 4.996261 47Ap 5.066246 48Ap 5.084180 49Ap 23.613415 50Ap 23.829766 51Ap 23.853601 52Ap 50.420899 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212495378169 => Energetics <= Nuclear Repulsion Energy = 118.9964443529808165 One-Electron Energy = -496.1782127420377151 Two-Electron Energy = 202.9924429651890705 DFT Exchange-Correlation Energy = -18.9895933241055168 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267937941917484 Total Energy = -193.0521249537816288 UHF NO Occupations: HONO-2 : 12 Ap 2.0000000 HONO-1 : 3App 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9636 Y: -4.8853 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6955 Y: 3.6758 Z: 0.0000 Dipole Moment: [e a0] X: -0.2681 Y: -1.2094 Z: 0.0000 Total: 1.2388 Dipole Moment: [D] X: -0.6813 Y: -3.0741 Z: 0.0000 Total: 3.1487 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:15:55 2021 Module time: user time = 201.20 seconds = 3.35 minutes system time = 1.01 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 18252.02 seconds = 304.20 minutes system time = 90.48 seconds = 1.51 minutes total time = 4957 seconds = 82.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239491098974 1.297136070982 0.000000000000 15.994914619570 C 1.142890517706 -0.922649803814 0.000000000000 12.000000000000 H 2.098682126579 -0.406018561159 0.000000000000 1.007825032230 H 1.075826129457 -1.568321956261 0.878882249439 1.007825032230 H 1.075826129457 -1.568321956261 -0.878882249439 1.007825032230 H -1.436553975357 -1.536206515874 0.000000000000 1.007825032230 H -1.923142828964 -0.070971453420 0.877170446261 1.007825032230 H -1.923142828964 -0.070971453420 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33821 B = 0.28202 C = 0.16303 [cm^-1] Rotational constants: A = 10139.14885 B = 8454.69202 C = 4887.44162 [MHz] Nuclear repulsion = 119.003727597771373 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3999661399E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05199207838518 -1.93052e+02 2.50621e-05 @DF-UKS iter 1: -193.05212508005417 -1.33002e-04 3.50970e-06 DIIS @DF-UKS iter 2: -193.05212510706679 -2.70126e-08 1.57533e-06 DIIS @DF-UKS iter 3: -193.05212511069220 -3.62542e-09 5.22219e-07 DIIS @DF-UKS iter 4: -193.05212511114854 -4.56339e-10 2.73102e-07 DIIS @DF-UKS iter 5: -193.05212511123329 -8.47535e-11 1.11655e-07 DIIS @DF-UKS iter 6: -193.05212511125114 -1.78488e-11 1.02688e-08 DIIS @DF-UKS iter 7: -193.05212511125148 -3.41061e-13 3.91515e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.375077995E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.375077995E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322791 2Ap -10.449730 3Ap -10.350593 4Ap -10.350267 5Ap -1.180935 6Ap -0.901106 7Ap -0.841952 8Ap -0.650533 9Ap -0.574877 1App -0.573516 10Ap -0.563255 2App -0.513352 11Ap -0.498179 12Ap -0.484291 3App -0.443017 13Ap -0.352404 Alpha Virtual: 4App 0.065824 14Ap 0.101120 15Ap 0.149010 16Ap 0.170117 5App 0.171435 17Ap 0.184594 6App 0.185182 18Ap 0.257163 19Ap 0.321993 20Ap 0.337969 7App 0.396886 21Ap 0.408199 8App 0.415044 22Ap 0.436455 23Ap 0.546117 9App 0.557629 24Ap 0.573616 25Ap 0.623309 26Ap 0.642155 10App 0.657544 11App 0.660355 27Ap 0.664115 28Ap 0.676938 29Ap 0.715077 30Ap 0.729313 31Ap 0.790163 32Ap 0.895441 33Ap 0.938472 12App 1.005797 34Ap 1.021626 35Ap 1.146270 36Ap 1.612244 37Ap 2.259752 13App 2.260818 14App 2.293354 38Ap 2.295900 39Ap 2.309498 40Ap 2.332450 15App 2.670253 41Ap 2.796550 42Ap 2.873036 43Ap 2.963627 44Ap 2.967512 16App 2.971694 45Ap 3.080219 17App 3.087799 46Ap 3.241421 18App 4.996263 47Ap 5.066292 48Ap 5.084235 49Ap 23.613232 50Ap 23.829678 51Ap 23.853955 52Ap 50.420908 Beta Occupied: 1Ap -19.322791 2Ap -10.449730 3Ap -10.350593 4Ap -10.350267 5Ap -1.180935 6Ap -0.901106 7Ap -0.841952 8Ap -0.650533 9Ap -0.574877 1App -0.573516 10Ap -0.563255 2App -0.513352 11Ap -0.498179 12Ap -0.484291 3App -0.443017 13Ap -0.352404 Beta Virtual: 4App 0.065824 14Ap 0.101120 15Ap 0.149010 16Ap 0.170117 5App 0.171435 17Ap 0.184594 6App 0.185182 18Ap 0.257163 19Ap 0.321993 20Ap 0.337969 7App 0.396886 21Ap 0.408199 8App 0.415044 22Ap 0.436455 23Ap 0.546117 9App 0.557629 24Ap 0.573616 25Ap 0.623309 26Ap 0.642155 10App 0.657544 11App 0.660355 27Ap 0.664115 28Ap 0.676938 29Ap 0.715077 30Ap 0.729313 31Ap 0.790163 32Ap 0.895441 33Ap 0.938472 12App 1.005797 34Ap 1.021626 35Ap 1.146270 36Ap 1.612244 37Ap 2.259752 13App 2.260818 14App 2.293354 38Ap 2.295900 39Ap 2.309498 40Ap 2.332450 15App 2.670253 41Ap 2.796550 42Ap 2.873036 43Ap 2.963627 44Ap 2.967512 16App 2.971694 45Ap 3.080219 17App 3.087799 46Ap 3.241421 18App 4.996263 47Ap 5.066292 48Ap 5.084235 49Ap 23.613232 50Ap 23.829678 51Ap 23.853955 52Ap 50.420908 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212511125148 => Energetics <= Nuclear Repulsion Energy = 119.0037275977713733 One-Electron Energy = -496.1927827765184702 Two-Electron Energy = 202.9996246050995410 DFT Exchange-Correlation Energy = -18.9894865761518545 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267920385479759 Total Energy = -193.0521251112513994 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9668 Y: -4.8881 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6980 Y: 3.6787 Z: 0.0000 Dipole Moment: [e a0] X: -0.2687 Y: -1.2094 Z: 0.0000 Total: 1.2389 Dipole Moment: [D] X: -0.6831 Y: -3.0740 Z: 0.0000 Total: 3.1490 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:16:49 2021 Module time: user time = 200.98 seconds = 3.35 minutes system time = 1.03 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 18453.04 seconds = 307.55 minutes system time = 91.51 seconds = 1.53 minutes total time = 5011 seconds = 83.52 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.296765498993 0.000000000000 15.994914619570 C 1.143152543560 -0.922550393618 0.000000000000 12.000000000000 H 2.099212507953 -0.406416080905 0.000000000000 1.007825032230 H 1.075752544719 -1.568187555662 0.878882249439 1.007825032230 H 1.075752544719 -1.568187555662 -0.878882249439 1.007825032230 H -1.436610360660 -1.534766172144 0.000000000000 1.007825032230 H -1.922437478741 -0.069278472908 0.877170446261 1.007825032230 H -1.922437478741 -0.069278472908 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33840 B = 0.28198 C = 0.16306 [cm^-1] Rotational constants: A = 10145.10502 B = 8453.60416 C = 4888.46141 [MHz] Nuclear repulsion = 119.018774890003144 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3980064308E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05265028653776 -1.93053e+02 3.41315e-05 @DF-UKS iter 1: -193.05212478586100 5.25501e-04 4.12327e-06 DIIS @DF-UKS iter 2: -193.05212481627598 -3.04150e-08 1.81237e-06 DIIS @DF-UKS iter 3: -193.05212482110659 -4.83061e-09 5.27784e-07 DIIS @DF-UKS iter 4: -193.05212482154428 -4.37694e-10 2.93548e-07 DIIS @DF-UKS iter 5: -193.05212482163842 -9.41327e-11 1.07594e-07 DIIS @DF-UKS iter 6: -193.05212482165695 -1.85310e-11 1.65584e-08 DIIS @DF-UKS iter 7: -193.05212482165757 -6.25278e-13 4.03960e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 4.440892099E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 4.440892099E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322748 2Ap -10.449659 3Ap -10.350472 4Ap -10.350252 5Ap -1.181164 6Ap -0.901100 7Ap -0.841980 8Ap -0.650439 9Ap -0.574942 1App -0.573517 10Ap -0.563354 2App -0.513278 11Ap -0.498310 12Ap -0.484414 3App -0.443060 13Ap -0.352348 Alpha Virtual: 4App 0.065962 14Ap 0.101143 15Ap 0.149040 16Ap 0.170197 5App 0.171430 17Ap 0.184630 6App 0.185203 18Ap 0.257135 19Ap 0.322041 20Ap 0.338023 7App 0.396854 21Ap 0.408366 8App 0.414735 22Ap 0.436517 23Ap 0.546262 9App 0.557571 24Ap 0.573604 25Ap 0.623482 26Ap 0.642147 10App 0.657457 11App 0.660357 27Ap 0.664410 28Ap 0.677074 29Ap 0.715370 30Ap 0.729369 31Ap 0.790219 32Ap 0.895405 33Ap 0.938479 12App 1.005803 34Ap 1.021649 35Ap 1.146338 36Ap 1.612387 37Ap 2.259808 13App 2.260760 14App 2.293362 38Ap 2.295933 39Ap 2.309514 40Ap 2.332525 15App 2.670320 41Ap 2.796388 42Ap 2.873044 43Ap 2.963577 44Ap 2.967434 16App 2.971566 45Ap 3.080459 17App 3.087666 46Ap 3.241924 18App 4.996301 47Ap 5.066584 48Ap 5.084339 49Ap 23.613466 50Ap 23.829795 51Ap 23.854003 52Ap 50.421023 Beta Occupied: 1Ap -19.322748 2Ap -10.449659 3Ap -10.350472 4Ap -10.350252 5Ap -1.181164 6Ap -0.901100 7Ap -0.841980 8Ap -0.650439 9Ap -0.574942 1App -0.573517 10Ap -0.563354 2App -0.513278 11Ap -0.498310 12Ap -0.484414 3App -0.443060 13Ap -0.352348 Beta Virtual: 4App 0.065962 14Ap 0.101143 15Ap 0.149040 16Ap 0.170197 5App 0.171430 17Ap 0.184630 6App 0.185203 18Ap 0.257135 19Ap 0.322041 20Ap 0.338023 7App 0.396854 21Ap 0.408366 8App 0.414735 22Ap 0.436517 23Ap 0.546262 9App 0.557571 24Ap 0.573604 25Ap 0.623482 26Ap 0.642147 10App 0.657457 11App 0.660357 27Ap 0.664410 28Ap 0.677074 29Ap 0.715370 30Ap 0.729369 31Ap 0.790219 32Ap 0.895405 33Ap 0.938479 12App 1.005803 34Ap 1.021649 35Ap 1.146338 36Ap 1.612387 37Ap 2.259808 13App 2.260760 14App 2.293362 38Ap 2.295933 39Ap 2.309514 40Ap 2.332525 15App 2.670320 41Ap 2.796388 42Ap 2.873044 43Ap 2.963577 44Ap 2.967434 16App 2.971566 45Ap 3.080459 17App 3.087666 46Ap 3.241924 18App 4.996301 47Ap 5.066584 48Ap 5.084339 49Ap 23.613466 50Ap 23.829795 51Ap 23.854003 52Ap 50.421023 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212482165757 => Energetics <= Nuclear Repulsion Energy = 119.0187748900031437 One-Electron Energy = -496.2220843799503882 Two-Electron Energy = 203.0144078081080465 DFT Exchange-Correlation Energy = -18.9900154509385395 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267923111201885 Total Energy = -193.0521248216575145 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8837 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6969 Y: 3.6750 Z: 0.0000 Dipole Moment: [e a0] X: -0.2682 Y: -1.2087 Z: 0.0000 Total: 1.2381 Dipole Moment: [D] X: -0.6818 Y: -3.0721 Z: 0.0000 Total: 3.1469 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:17:44 2021 Module time: user time = 201.13 seconds = 3.35 minutes system time = 1.03 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 18654.21 seconds = 310.90 minutes system time = 92.55 seconds = 1.54 minutes total time = 5066 seconds = 84.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297696868694 0.000000000000 15.994914619570 C 1.143157255937 -0.923258997414 0.000000000000 12.000000000000 H 2.099080287528 -0.406871118055 0.000000000000 1.007825032230 H 1.075928507900 -1.568914013884 0.878882249439 1.007825032230 H 1.075928507900 -1.568914013884 -0.878882249439 1.007825032230 H -1.436443173772 -1.536159009249 0.000000000000 1.007825032230 H -1.922658979888 -0.070800222071 0.877170446261 1.007825032230 H -1.922658979888 -0.070800222071 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33799 B = 0.28196 C = 0.16296 [cm^-1] Rotational constants: A = 10132.70688 B = 8452.94446 C = 4885.36060 [MHz] Nuclear repulsion = 118.981406806856015 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1726 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4073769466E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05159958845945 -1.93052e+02 3.40866e-05 @DF-UKS iter 1: -193.05212488972177 -5.25301e-04 4.12287e-06 DIIS @DF-UKS iter 2: -193.05212492013618 -3.04144e-08 1.81342e-06 DIIS @DF-UKS iter 3: -193.05212492497355 -4.83737e-09 5.28318e-07 DIIS @DF-UKS iter 4: -193.05212492541136 -4.37808e-10 2.95055e-07 DIIS @DF-UKS iter 5: -193.05212492550658 -9.52127e-11 1.07407e-07 DIIS @DF-UKS iter 6: -193.05212492552499 -1.84173e-11 1.66128e-08 DIIS @DF-UKS iter 7: -193.05212492552545 -4.54747e-13 4.04146e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.329070518E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.329070518E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322831 2Ap -10.449827 3Ap -10.350581 4Ap -10.350352 5Ap -1.180644 6Ap -0.901085 7Ap -0.841945 8Ap -0.650547 9Ap -0.574762 1App -0.573474 10Ap -0.563260 2App -0.513412 11Ap -0.498146 12Ap -0.484301 3App -0.442942 13Ap -0.352419 Alpha Virtual: 4App 0.065710 14Ap 0.101111 15Ap 0.149012 16Ap 0.170108 5App 0.171424 17Ap 0.184578 6App 0.185168 18Ap 0.257050 19Ap 0.321958 20Ap 0.337838 7App 0.396880 21Ap 0.408132 8App 0.414991 22Ap 0.436434 23Ap 0.546034 9App 0.557675 24Ap 0.573301 25Ap 0.623329 26Ap 0.642183 10App 0.657583 11App 0.660354 27Ap 0.664110 28Ap 0.676862 29Ap 0.714699 30Ap 0.729240 31Ap 0.790154 32Ap 0.895371 33Ap 0.938483 12App 1.005763 34Ap 1.021619 35Ap 1.146158 36Ap 1.612117 37Ap 2.259729 13App 2.260786 14App 2.293327 38Ap 2.295966 39Ap 2.309466 40Ap 2.332428 15App 2.670214 41Ap 2.796985 42Ap 2.873103 43Ap 2.963074 44Ap 2.967437 16App 2.971722 45Ap 3.080094 17App 3.087756 46Ap 3.241292 18App 4.996223 47Ap 5.065954 48Ap 5.084075 49Ap 23.613180 50Ap 23.829651 51Ap 23.853552 52Ap 50.420784 Beta Occupied: 1Ap -19.322831 2Ap -10.449827 3Ap -10.350581 4Ap -10.350352 5Ap -1.180644 6Ap -0.901085 7Ap -0.841945 8Ap -0.650547 9Ap -0.574762 1App -0.573474 10Ap -0.563260 2App -0.513412 11Ap -0.498146 12Ap -0.484301 3App -0.442942 13Ap -0.352419 Beta Virtual: 4App 0.065710 14Ap 0.101111 15Ap 0.149012 16Ap 0.170108 5App 0.171424 17Ap 0.184578 6App 0.185168 18Ap 0.257050 19Ap 0.321958 20Ap 0.337838 7App 0.396880 21Ap 0.408132 8App 0.414991 22Ap 0.436434 23Ap 0.546034 9App 0.557675 24Ap 0.573301 25Ap 0.623329 26Ap 0.642183 10App 0.657583 11App 0.660354 27Ap 0.664110 28Ap 0.676862 29Ap 0.714699 30Ap 0.729240 31Ap 0.790154 32Ap 0.895371 33Ap 0.938483 12App 1.005763 34Ap 1.021619 35Ap 1.146158 36Ap 1.612117 37Ap 2.259729 13App 2.260786 14App 2.293327 38Ap 2.295966 39Ap 2.309466 40Ap 2.332428 15App 2.670214 41Ap 2.796985 42Ap 2.873103 43Ap 2.963074 44Ap 2.967437 16App 2.971722 45Ap 3.080094 17App 3.087756 46Ap 3.241292 18App 4.996223 47Ap 5.065954 48Ap 5.084075 49Ap 23.613180 50Ap 23.829651 51Ap 23.853552 52Ap 50.420784 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212492552545 => Energetics <= Nuclear Repulsion Energy = 118.9814068068560147 One-Electron Energy = -496.1489294390718783 Two-Electron Energy = 202.9776693463300035 DFT Exchange-Correlation Energy = -18.9890651637288350 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267935240892641 Total Energy = -193.0521249255254475 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8897 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6795 Z: 0.0000 Dipole Moment: [e a0] X: -0.2686 Y: -1.2102 Z: 0.0000 Total: 1.2396 Dipole Moment: [D] X: -0.6826 Y: -3.0760 Z: 0.0000 Total: 3.1508 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:18:38 2021 Module time: user time = 201.06 seconds = 3.35 minutes system time = 0.98 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 18855.31 seconds = 314.26 minutes system time = 93.53 seconds = 1.56 minutes total time = 5120 seconds = 85.33 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.142712869023 -0.922899931864 0.000000000000 12.000000000000 H 2.100018586676 -0.406628499867 0.000000000000 1.007825032230 H 1.076725277518 -1.568546748909 0.878882249439 1.007825032230 H 1.076725277518 -1.568546748909 -0.878882249439 1.007825032230 H -1.435642373749 -1.535485717970 0.000000000000 1.007825032230 H -1.921679679667 -0.070067729515 0.877170446261 1.007825032230 H -1.921679679667 -0.070067729515 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33820 B = 0.28203 C = 0.16303 [cm^-1] Rotational constants: A = 10138.98792 B = 8455.18842 C = 4887.57010 [MHz] Nuclear repulsion = 119.005606700607601 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1729 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4030722285E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05214646397508 -1.93052e+02 3.34349e-05 @DF-UKS iter 1: -193.05212394440662 2.25196e-05 5.27418e-06 DIIS @DF-UKS iter 2: -193.05212400563653 -6.12299e-08 2.43974e-06 DIIS @DF-UKS iter 3: -193.05212401121287 -5.57634e-09 1.58804e-06 DIIS @DF-UKS iter 4: -193.05212401393959 -2.72672e-09 4.21964e-07 DIIS @DF-UKS iter 5: -193.05212401417083 -2.31239e-10 1.10246e-07 DIIS @DF-UKS iter 6: -193.05212401419794 -2.71143e-11 1.48129e-08 DIIS @DF-UKS iter 7: -193.05212401419823 -2.84217e-13 4.39079e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322791 2Ap -10.449724 3Ap -10.350433 4Ap -10.350368 5Ap -1.180905 6Ap -0.901137 7Ap -0.841965 8Ap -0.650503 9Ap -0.574854 1App -0.573590 10Ap -0.563245 2App -0.513471 11Ap -0.498210 12Ap -0.484169 3App -0.443029 13Ap -0.352396 Alpha Virtual: 4App 0.065831 14Ap 0.101133 15Ap 0.149044 16Ap 0.170145 5App 0.171471 17Ap 0.184499 6App 0.185192 18Ap 0.257143 19Ap 0.322006 20Ap 0.338007 7App 0.397094 21Ap 0.408133 8App 0.414869 22Ap 0.436358 23Ap 0.546170 9App 0.557643 24Ap 0.573445 25Ap 0.623547 26Ap 0.642103 10App 0.657665 11App 0.660367 27Ap 0.664211 28Ap 0.676807 29Ap 0.714994 30Ap 0.729322 31Ap 0.790188 32Ap 0.895403 33Ap 0.938471 12App 1.005807 34Ap 1.021648 35Ap 1.146250 36Ap 1.612313 37Ap 2.259689 13App 2.260744 14App 2.293349 38Ap 2.296075 39Ap 2.309507 40Ap 2.332443 15App 2.670290 41Ap 2.796624 42Ap 2.872882 43Ap 2.963711 44Ap 2.967358 16App 2.971870 45Ap 3.080115 17App 3.087869 46Ap 3.241445 18App 4.996274 47Ap 5.066270 48Ap 5.084220 49Ap 23.613299 50Ap 23.829777 51Ap 23.853907 52Ap 50.420922 Beta Occupied: 1Ap -19.322791 2Ap -10.449724 3Ap -10.350433 4Ap -10.350368 5Ap -1.180905 6Ap -0.901137 7Ap -0.841965 8Ap -0.650503 9Ap -0.574854 1App -0.573590 10Ap -0.563245 2App -0.513471 11Ap -0.498210 12Ap -0.484169 3App -0.443029 13Ap -0.352396 Beta Virtual: 4App 0.065831 14Ap 0.101133 15Ap 0.149044 16Ap 0.170145 5App 0.171471 17Ap 0.184499 6App 0.185192 18Ap 0.257143 19Ap 0.322006 20Ap 0.338007 7App 0.397094 21Ap 0.408133 8App 0.414869 22Ap 0.436358 23Ap 0.546170 9App 0.557643 24Ap 0.573445 25Ap 0.623547 26Ap 0.642103 10App 0.657665 11App 0.660367 27Ap 0.664211 28Ap 0.676807 29Ap 0.714994 30Ap 0.729322 31Ap 0.790188 32Ap 0.895403 33Ap 0.938471 12App 1.005807 34Ap 1.021648 35Ap 1.146250 36Ap 1.612313 37Ap 2.259689 13App 2.260744 14App 2.293349 38Ap 2.296075 39Ap 2.309507 40Ap 2.332443 15App 2.670290 41Ap 2.796624 42Ap 2.872882 43Ap 2.963711 44Ap 2.967358 16App 2.971870 45Ap 3.080115 17App 3.087869 46Ap 3.241445 18App 4.996274 47Ap 5.066270 48Ap 5.084220 49Ap 23.613299 50Ap 23.829777 51Ap 23.853907 52Ap 50.420922 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212401419823 => Energetics <= Nuclear Repulsion Energy = 119.0056067006076006 One-Electron Energy = -496.1964775061616137 Two-Electron Energy = 203.0015701121656377 DFT Exchange-Correlation Energy = -18.9896155802289783 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267922594190457 Total Energy = -193.0521240141983412 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9603 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6925 Y: 3.6771 Z: 0.0000 Dipole Moment: [e a0] X: -0.2677 Y: -1.2096 Z: 0.0000 Total: 1.2389 Dipole Moment: [D] X: -0.6805 Y: -3.0746 Z: 0.0000 Total: 3.1490 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:19:33 2021 Module time: user time = 201.16 seconds = 3.35 minutes system time = 1.01 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 19056.51 seconds = 317.61 minutes system time = 94.54 seconds = 1.58 minutes total time = 5175 seconds = 86.25 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143596930473 -0.922909459168 0.000000000000 12.000000000000 H 2.098274208805 -0.406658699092 0.000000000000 1.007825032230 H 1.074955775101 -1.568554820637 0.878882249439 1.007825032230 H 1.074955775101 -1.568554820637 -0.878882249439 1.007825032230 H -1.437411160683 -1.535439463423 0.000000000000 1.007825032230 H -1.923416778962 -0.070010965463 0.877170446261 1.007825032230 H -1.923416778962 -0.070010965463 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33819 B = 0.28191 C = 0.16299 [cm^-1] Rotational constants: A = 10138.81732 B = 8451.36039 C = 4886.25110 [MHz] Nuclear repulsion = 118.994564938332132 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4023078518E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05209905084837 -1.93052e+02 3.34866e-05 @DF-UKS iter 1: -193.05212393226174 -2.48814e-05 5.27975e-06 DIIS @DF-UKS iter 2: -193.05212399339860 -6.11369e-08 2.46365e-06 DIIS @DF-UKS iter 3: -193.05212399904985 -5.65126e-09 1.60445e-06 DIIS @DF-UKS iter 4: -193.05212400183177 -2.78192e-09 4.20315e-07 DIIS @DF-UKS iter 5: -193.05212400206233 -2.30557e-10 1.09956e-07 DIIS @DF-UKS iter 6: -193.05212400208904 -2.67164e-11 1.48176e-08 DIIS @DF-UKS iter 7: -193.05212400208950 -4.54747e-13 4.38304e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -6.039613254E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -6.039613254E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322789 2Ap -10.449762 3Ap -10.350621 4Ap -10.350236 5Ap -1.180903 6Ap -0.901048 7Ap -0.841961 8Ap -0.650483 9Ap -0.574850 1App -0.573400 10Ap -0.563369 2App -0.513219 11Ap -0.498247 12Ap -0.484545 3App -0.442972 13Ap -0.352372 Alpha Virtual: 4App 0.065841 14Ap 0.101120 15Ap 0.149007 16Ap 0.170159 5App 0.171384 17Ap 0.184709 6App 0.185179 18Ap 0.257042 19Ap 0.321994 20Ap 0.337854 7App 0.396640 21Ap 0.408364 8App 0.414856 22Ap 0.436593 23Ap 0.546126 9App 0.557603 24Ap 0.573460 25Ap 0.623262 26Ap 0.642224 10App 0.657375 11App 0.660344 27Ap 0.664312 28Ap 0.677131 29Ap 0.715079 30Ap 0.729284 31Ap 0.790185 32Ap 0.895372 33Ap 0.938490 12App 1.005760 34Ap 1.021620 35Ap 1.146246 36Ap 1.612191 37Ap 2.259848 13App 2.260802 14App 2.293341 38Ap 2.295825 39Ap 2.309476 40Ap 2.332508 15App 2.670245 41Ap 2.796750 42Ap 2.873265 43Ap 2.962928 44Ap 2.967524 16App 2.971417 45Ap 3.080437 17App 3.087551 46Ap 3.241771 18App 4.996249 47Ap 5.066267 48Ap 5.084194 49Ap 23.613347 50Ap 23.829669 51Ap 23.853648 52Ap 50.420885 Beta Occupied: 1Ap -19.322789 2Ap -10.449762 3Ap -10.350621 4Ap -10.350236 5Ap -1.180903 6Ap -0.901048 7Ap -0.841961 8Ap -0.650483 9Ap -0.574850 1App -0.573400 10Ap -0.563369 2App -0.513219 11Ap -0.498247 12Ap -0.484545 3App -0.442972 13Ap -0.352372 Beta Virtual: 4App 0.065841 14Ap 0.101120 15Ap 0.149007 16Ap 0.170159 5App 0.171384 17Ap 0.184709 6App 0.185179 18Ap 0.257042 19Ap 0.321994 20Ap 0.337854 7App 0.396640 21Ap 0.408364 8App 0.414856 22Ap 0.436593 23Ap 0.546126 9App 0.557603 24Ap 0.573460 25Ap 0.623262 26Ap 0.642224 10App 0.657375 11App 0.660344 27Ap 0.664312 28Ap 0.677131 29Ap 0.715079 30Ap 0.729284 31Ap 0.790185 32Ap 0.895372 33Ap 0.938490 12App 1.005760 34Ap 1.021620 35Ap 1.146246 36Ap 1.612191 37Ap 2.259848 13App 2.260802 14App 2.293341 38Ap 2.295825 39Ap 2.309476 40Ap 2.332508 15App 2.670245 41Ap 2.796750 42Ap 2.873265 43Ap 2.962928 44Ap 2.967524 16App 2.971417 45Ap 3.080437 17App 3.087551 46Ap 3.241771 18App 4.996249 47Ap 5.066267 48Ap 5.084194 49Ap 23.613347 50Ap 23.829669 51Ap 23.853648 52Ap 50.420885 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212400208950 => Energetics <= Nuclear Repulsion Energy = 118.9945649383321324 One-Electron Energy = -496.1745112256722905 Two-Electron Energy = 202.9904927174336535 DFT Exchange-Correlation Energy = -18.9894640023155965 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267935701325614 Total Energy = -193.0521240020895561 UHF NO Occupations: HONO-2 : 3App 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9701 Y: -4.8866 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.7011 Y: 3.6774 Z: 0.0000 Dipole Moment: [e a0] X: -0.2691 Y: -1.2092 Z: 0.0000 Total: 1.2388 Dipole Moment: [D] X: -0.6839 Y: -3.0735 Z: 0.0000 Total: 3.1487 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:20:27 2021 Module time: user time = 201.01 seconds = 3.35 minutes system time = 1.03 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 19257.56 seconds = 320.96 minutes system time = 95.57 seconds = 1.59 minutes total time = 5229 seconds = 87.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.923283157875 0.000000000000 12.000000000000 H 2.099001266737 -0.405181070811 0.000000000000 1.007825032230 H 1.076059417572 -1.567408854968 0.878882249439 1.007825032230 H 1.076059417572 -1.567408854968 -0.878882249439 1.007825032230 H -1.436318242392 -1.535107778525 0.000000000000 1.007825032230 H -1.922798817487 -0.069836804481 0.877170446261 1.007825032230 H -1.922798817487 -0.069836804481 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33821 B = 0.28196 C = 0.16301 [cm^-1] Rotational constants: A = 10139.26688 B = 8452.95269 C = 4886.88775 [MHz] Nuclear repulsion = 119.002200223640983 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1734 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4031428285E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05242136788087 -1.93052e+02 3.74840e-05 @DF-UKS iter 1: -193.05212363091351 2.97737e-04 6.22089e-06 DIIS @DF-UKS iter 2: -193.05212372330601 -9.23925e-08 1.85852e-06 DIIS @DF-UKS iter 3: -193.05212372913547 -5.82946e-09 7.80632e-07 DIIS @DF-UKS iter 4: -193.05212373000859 -8.73115e-10 4.29163e-07 DIIS @DF-UKS iter 5: -193.05212373024671 -2.38117e-10 1.95507e-07 DIIS @DF-UKS iter 6: -193.05212373029497 -4.82601e-11 1.70672e-08 DIIS @DF-UKS iter 7: -193.05212373029610 -1.13687e-12 5.86140e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.065814104E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.065814104E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322800 2Ap -10.449731 3Ap -10.350521 4Ap -10.350198 5Ap -1.180901 6Ap -0.901116 7Ap -0.841977 8Ap -0.650428 9Ap -0.574848 1App -0.573590 10Ap -0.563265 2App -0.513514 11Ap -0.498245 12Ap -0.484257 3App -0.443053 13Ap -0.352366 Alpha Virtual: 4App 0.065864 14Ap 0.101153 15Ap 0.149069 16Ap 0.170197 5App 0.171462 17Ap 0.184559 6App 0.185181 18Ap 0.257040 19Ap 0.321987 20Ap 0.337864 7App 0.397077 21Ap 0.408287 8App 0.414894 22Ap 0.436262 23Ap 0.546072 9App 0.557629 24Ap 0.573441 25Ap 0.623559 26Ap 0.642176 10App 0.657508 11App 0.660615 27Ap 0.664290 28Ap 0.676843 29Ap 0.715116 30Ap 0.729279 31Ap 0.790266 32Ap 0.895406 33Ap 0.938478 12App 1.005771 34Ap 1.021526 35Ap 1.146226 36Ap 1.612107 37Ap 2.259800 13App 2.260729 14App 2.293325 38Ap 2.295902 39Ap 2.309518 40Ap 2.332648 15App 2.670298 41Ap 2.796654 42Ap 2.873053 43Ap 2.962985 44Ap 2.967374 16App 2.971851 45Ap 3.080174 17App 3.088006 46Ap 3.241580 18App 4.996252 47Ap 5.066254 48Ap 5.084215 49Ap 23.613478 50Ap 23.829795 51Ap 23.853736 52Ap 50.420847 Beta Occupied: 1Ap -19.322800 2Ap -10.449731 3Ap -10.350521 4Ap -10.350198 5Ap -1.180901 6Ap -0.901116 7Ap -0.841977 8Ap -0.650428 9Ap -0.574848 1App -0.573590 10Ap -0.563265 2App -0.513514 11Ap -0.498245 12Ap -0.484257 3App -0.443053 13Ap -0.352366 Beta Virtual: 4App 0.065864 14Ap 0.101153 15Ap 0.149069 16Ap 0.170197 5App 0.171462 17Ap 0.184559 6App 0.185181 18Ap 0.257040 19Ap 0.321987 20Ap 0.337864 7App 0.397077 21Ap 0.408287 8App 0.414894 22Ap 0.436262 23Ap 0.546072 9App 0.557629 24Ap 0.573441 25Ap 0.623559 26Ap 0.642176 10App 0.657508 11App 0.660615 27Ap 0.664290 28Ap 0.676843 29Ap 0.715116 30Ap 0.729279 31Ap 0.790266 32Ap 0.895406 33Ap 0.938478 12App 1.005771 34Ap 1.021526 35Ap 1.146226 36Ap 1.612107 37Ap 2.259800 13App 2.260729 14App 2.293325 38Ap 2.295902 39Ap 2.309518 40Ap 2.332648 15App 2.670298 41Ap 2.796654 42Ap 2.873053 43Ap 2.962985 44Ap 2.967374 16App 2.971851 45Ap 3.080174 17App 3.088006 46Ap 3.241580 18App 4.996252 47Ap 5.066254 48Ap 5.084215 49Ap 23.613478 50Ap 23.829795 51Ap 23.853736 52Ap 50.420847 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212373029610 => Energetics <= Nuclear Repulsion Energy = 119.0022002236409833 One-Electron Energy = -496.1895335384303394 Two-Electron Energy = 202.9981931988010615 DFT Exchange-Correlation Energy = -18.9897772287004152 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267936143926942 Total Energy = -193.0521237302960458 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8825 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6964 Y: 3.6734 Z: 0.0000 Dipole Moment: [e a0] X: -0.2688 Y: -1.2090 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6832 Y: -3.0731 Z: 0.0000 Total: 3.1481 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:21:22 2021 Module time: user time = 201.64 seconds = 3.36 minutes system time = 1.02 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 19459.25 seconds = 324.32 minutes system time = 96.59 seconds = 1.61 minutes total time = 5284 seconds = 88.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922526233157 0.000000000000 12.000000000000 H 2.099291528744 -0.408106128148 0.000000000000 1.007825032230 H 1.075621635047 -1.569692714579 0.878882249439 1.007825032230 H 1.075621635047 -1.569692714579 -0.878882249439 1.007825032230 H -1.436735292040 -1.535817402868 0.000000000000 1.007825032230 H -1.922297641142 -0.070241890498 0.877170446261 1.007825032230 H -1.922297641142 -0.070241890498 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33819 B = 0.28198 C = 0.16301 [cm^-1] Rotational constants: A = 10138.53567 B = 8453.59717 C = 4886.93327 [MHz] Nuclear repulsion = 118.997970913382545 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1726 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4022456619E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05182330919843 -1.93052e+02 3.74573e-05 @DF-UKS iter 1: -193.05212366659686 -3.00357e-04 6.22105e-06 DIIS @DF-UKS iter 2: -193.05212375915153 -9.25547e-08 1.85314e-06 DIIS @DF-UKS iter 3: -193.05212376499730 -5.84578e-09 7.62782e-07 DIIS @DF-UKS iter 4: -193.05212376585450 -8.57199e-10 4.17582e-07 DIIS @DF-UKS iter 5: -193.05212376607983 -2.25327e-10 1.98427e-07 DIIS @DF-UKS iter 6: -193.05212376612860 -4.87717e-11 1.69696e-08 DIIS @DF-UKS iter 7: -193.05212376612974 -1.13687e-12 5.89089e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.329070518E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.329070518E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322780 2Ap -10.449755 3Ap -10.350532 4Ap -10.350407 5Ap -1.180907 6Ap -0.901069 7Ap -0.841948 8Ap -0.650558 9Ap -0.574856 1App -0.573402 10Ap -0.563349 2App -0.513176 11Ap -0.498211 12Ap -0.484458 3App -0.442948 13Ap -0.352402 Alpha Virtual: 4App 0.065808 14Ap 0.101100 15Ap 0.148983 16Ap 0.170108 5App 0.171393 17Ap 0.184648 6App 0.185190 18Ap 0.257145 19Ap 0.322012 20Ap 0.337997 7App 0.396654 21Ap 0.408211 8App 0.414836 22Ap 0.436689 23Ap 0.546226 9App 0.557617 24Ap 0.573463 25Ap 0.623247 26Ap 0.642158 10App 0.657518 11App 0.660110 27Ap 0.664230 28Ap 0.677093 29Ap 0.714958 30Ap 0.729327 31Ap 0.790107 32Ap 0.895369 33Ap 0.938483 12App 1.005796 34Ap 1.021742 35Ap 1.146270 36Ap 1.612398 37Ap 2.259735 13App 2.260820 14App 2.293365 38Ap 2.295998 39Ap 2.309464 40Ap 2.332305 15App 2.670236 41Ap 2.796720 42Ap 2.873094 43Ap 2.963660 44Ap 2.967501 16App 2.971432 45Ap 3.080377 17App 3.087417 46Ap 3.241635 18App 4.996271 47Ap 5.066284 48Ap 5.084199 49Ap 23.613168 50Ap 23.829651 51Ap 23.853819 52Ap 50.420960 Beta Occupied: 1Ap -19.322780 2Ap -10.449755 3Ap -10.350532 4Ap -10.350407 5Ap -1.180907 6Ap -0.901069 7Ap -0.841948 8Ap -0.650558 9Ap -0.574856 1App -0.573402 10Ap -0.563349 2App -0.513176 11Ap -0.498211 12Ap -0.484458 3App -0.442948 13Ap -0.352402 Beta Virtual: 4App 0.065808 14Ap 0.101100 15Ap 0.148983 16Ap 0.170108 5App 0.171393 17Ap 0.184648 6App 0.185190 18Ap 0.257145 19Ap 0.322012 20Ap 0.337997 7App 0.396654 21Ap 0.408211 8App 0.414836 22Ap 0.436689 23Ap 0.546226 9App 0.557617 24Ap 0.573463 25Ap 0.623247 26Ap 0.642158 10App 0.657518 11App 0.660110 27Ap 0.664230 28Ap 0.677093 29Ap 0.714958 30Ap 0.729327 31Ap 0.790107 32Ap 0.895369 33Ap 0.938483 12App 1.005796 34Ap 1.021742 35Ap 1.146270 36Ap 1.612398 37Ap 2.259735 13App 2.260820 14App 2.293365 38Ap 2.295998 39Ap 2.309464 40Ap 2.332305 15App 2.670236 41Ap 2.796720 42Ap 2.873094 43Ap 2.963660 44Ap 2.967501 16App 2.971432 45Ap 3.080377 17App 3.087417 46Ap 3.241635 18App 4.996271 47Ap 5.066284 48Ap 5.084199 49Ap 23.613168 50Ap 23.829651 51Ap 23.853819 52Ap 50.420960 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212376612974 => Energetics <= Nuclear Repulsion Energy = 118.9979709133825452 One-Electron Energy = -496.1814531137979998 Two-Electron Energy = 202.9938688192288510 DFT Exchange-Correlation Energy = -18.9893026009663721 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267922160232609 Total Energy = -193.0521237661297391 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8909 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6972 Y: 3.6811 Z: 0.0000 Dipole Moment: [e a0] X: -0.2680 Y: -1.2098 Z: 0.0000 Total: 1.2391 Dipole Moment: [D] X: -0.6812 Y: -3.0750 Z: 0.0000 Total: 3.1496 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:22:16 2021 Module time: user time = 201.18 seconds = 3.35 minutes system time = 0.95 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 19660.47 seconds = 327.67 minutes system time = 97.54 seconds = 1.63 minutes total time = 5338 seconds = 88.97 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.096756874898 -0.406805289595 0.000000000000 1.007825032230 H 1.076275282421 -1.568639616060 0.878882249439 1.007825032230 H 1.076275282421 -1.568639616060 -0.878882249439 1.007825032230 H -1.436089655242 -1.535372542779 0.000000000000 1.007825032230 H -1.922006779992 -0.069914695104 0.877170446261 1.007825032230 H -1.922006779992 -0.069914695104 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33820 B = 0.28203 C = 0.16303 [cm^-1] Rotational constants: A = 10139.12220 B = 8455.00318 C = 4887.53940 [MHz] Nuclear repulsion = 119.012652180641254 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4017603446E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05293337578195 -1.93053e+02 4.62719e-05 @DF-UKS iter 1: -193.05212238994216 8.10986e-04 6.45976e-06 DIIS @DF-UKS iter 2: -193.05212248032331 -9.03811e-08 2.88405e-06 DIIS @DF-UKS iter 3: -193.05212248712087 -6.79756e-09 2.09325e-06 DIIS @DF-UKS iter 4: -193.05212249190663 -4.78576e-09 4.33669e-07 DIIS @DF-UKS iter 5: -193.05212249218448 -2.77851e-10 1.36006e-07 DIIS @DF-UKS iter 6: -193.05212249222200 -3.75167e-11 2.27831e-08 DIIS @DF-UKS iter 7: -193.05212249222302 -1.02318e-12 5.84039e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.842170943E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.842170943E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322798 2Ap -10.449718 3Ap -10.350447 4Ap -10.350084 5Ap -1.180916 6Ap -0.901133 7Ap -0.842083 8Ap -0.650518 9Ap -0.574865 1App -0.573514 10Ap -0.563453 2App -0.513379 11Ap -0.498285 12Ap -0.484514 3App -0.443013 13Ap -0.352380 Alpha Virtual: 4App 0.065847 14Ap 0.101166 15Ap 0.149059 16Ap 0.170240 5App 0.171438 17Ap 0.184780 6App 0.185197 18Ap 0.257092 19Ap 0.322086 20Ap 0.337964 7App 0.396938 21Ap 0.408207 8App 0.414848 22Ap 0.436577 23Ap 0.546101 9App 0.557634 24Ap 0.573511 25Ap 0.623452 26Ap 0.642736 10App 0.657605 11App 0.660377 27Ap 0.664418 28Ap 0.677421 29Ap 0.715051 30Ap 0.729350 31Ap 0.790221 32Ap 0.895387 33Ap 0.938474 12App 1.005777 34Ap 1.021498 35Ap 1.146272 36Ap 1.612244 37Ap 2.259952 13App 2.260775 14App 2.293362 38Ap 2.296036 39Ap 2.309693 40Ap 2.332625 15App 2.670300 41Ap 2.796760 42Ap 2.872785 43Ap 2.963419 44Ap 2.967356 16App 2.971771 45Ap 3.080713 17App 3.087783 46Ap 3.241851 18App 4.996256 47Ap 5.066279 48Ap 5.084225 49Ap 23.613493 50Ap 23.829904 51Ap 23.853980 52Ap 50.420887 Beta Occupied: 1Ap -19.322798 2Ap -10.449718 3Ap -10.350447 4Ap -10.350084 5Ap -1.180916 6Ap -0.901133 7Ap -0.842083 8Ap -0.650518 9Ap -0.574865 1App -0.573514 10Ap -0.563453 2App -0.513379 11Ap -0.498285 12Ap -0.484514 3App -0.443013 13Ap -0.352380 Beta Virtual: 4App 0.065847 14Ap 0.101166 15Ap 0.149059 16Ap 0.170240 5App 0.171438 17Ap 0.184780 6App 0.185197 18Ap 0.257092 19Ap 0.322086 20Ap 0.337964 7App 0.396938 21Ap 0.408207 8App 0.414848 22Ap 0.436577 23Ap 0.546101 9App 0.557634 24Ap 0.573511 25Ap 0.623452 26Ap 0.642736 10App 0.657605 11App 0.660377 27Ap 0.664418 28Ap 0.677421 29Ap 0.715051 30Ap 0.729350 31Ap 0.790221 32Ap 0.895387 33Ap 0.938474 12App 1.005777 34Ap 1.021498 35Ap 1.146272 36Ap 1.612244 37Ap 2.259952 13App 2.260775 14App 2.293362 38Ap 2.296036 39Ap 2.309693 40Ap 2.332625 15App 2.670300 41Ap 2.796760 42Ap 2.872785 43Ap 2.963419 44Ap 2.967356 16App 2.971771 45Ap 3.080713 17App 3.087783 46Ap 3.241851 18App 4.996256 47Ap 5.066279 48Ap 5.084225 49Ap 23.613493 50Ap 23.829904 51Ap 23.853980 52Ap 50.420887 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212249222302 => Energetics <= Nuclear Repulsion Energy = 119.0126521806412541 One-Electron Energy = -496.2095223658719760 Two-Electron Energy = 203.0082822924109678 DFT Exchange-Correlation Energy = -18.9903291473212050 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267945479179011 Total Energy = -193.0521224922230772 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6975 Y: 3.6774 Z: 0.0000 Dipole Moment: [e a0] X: -0.2677 Y: -1.2093 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6805 Y: -3.0737 Z: 0.0000 Total: 3.1481 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:23:11 2021 Module time: user time = 201.35 seconds = 3.36 minutes system time = 1.00 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 19861.86 seconds = 331.03 minutes system time = 98.54 seconds = 1.64 minutes total time = 5393 seconds = 89.88 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.101535920584 -0.406481909364 0.000000000000 1.007825032230 H 1.075405770198 -1.568461953487 0.878882249439 1.007825032230 H 1.075405770198 -1.568461953487 -0.878882249439 1.007825032230 H -1.436963879189 -1.535552638614 0.000000000000 1.007825032230 H -1.923089678637 -0.070163999875 0.877170446261 1.007825032230 H -1.923089678637 -0.070163999875 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33819 B = 0.28191 C = 0.16299 [cm^-1] Rotational constants: A = 10138.68369 B = 8451.54503 C = 4886.28178 [MHz] Nuclear repulsion = 118.987546314374001 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4036162247E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05131118772238 -1.93051e+02 4.60666e-05 @DF-UKS iter 1: -193.05212220147831 -8.11014e-04 6.45959e-06 DIIS @DF-UKS iter 2: -193.05212229211605 -9.06377e-08 2.87567e-06 DIIS @DF-UKS iter 3: -193.05212229892970 -6.81365e-09 2.08039e-06 DIIS @DF-UKS iter 4: -193.05212230365697 -4.72727e-09 4.38044e-07 DIIS @DF-UKS iter 5: -193.05212230393835 -2.81375e-10 1.36412e-07 DIIS @DF-UKS iter 6: -193.05212230397638 -3.80282e-11 2.28672e-08 DIIS @DF-UKS iter 7: -193.05212230397757 -1.19371e-12 5.86397e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322781 2Ap -10.449769 3Ap -10.350606 4Ap -10.350520 5Ap -1.180892 6Ap -0.901052 7Ap -0.841843 8Ap -0.650468 9Ap -0.574839 1App -0.573477 10Ap -0.563162 2App -0.513312 11Ap -0.498171 12Ap -0.484201 3App -0.442989 13Ap -0.352388 Alpha Virtual: 4App 0.065825 14Ap 0.101088 15Ap 0.148992 16Ap 0.170063 5App 0.171417 17Ap 0.184428 6App 0.185174 18Ap 0.257093 19Ap 0.321913 20Ap 0.337896 7App 0.396796 21Ap 0.408290 8App 0.414878 22Ap 0.436373 23Ap 0.546195 9App 0.557613 24Ap 0.573393 25Ap 0.623359 26Ap 0.641587 10App 0.657436 11App 0.660333 27Ap 0.664101 28Ap 0.676529 29Ap 0.715022 30Ap 0.729256 31Ap 0.790153 32Ap 0.895388 33Ap 0.938487 12App 1.005790 34Ap 1.021769 35Ap 1.146224 36Ap 1.612260 37Ap 2.259588 13App 2.260771 14App 2.293327 38Ap 2.295864 39Ap 2.309294 40Ap 2.332331 15App 2.670234 41Ap 2.796614 42Ap 2.873357 43Ap 2.963232 44Ap 2.967513 16App 2.971516 45Ap 3.079834 17App 3.087638 46Ap 3.241358 18App 4.996268 47Ap 5.066258 48Ap 5.084189 49Ap 23.613154 50Ap 23.829542 51Ap 23.853577 52Ap 50.420920 Beta Occupied: 1Ap -19.322781 2Ap -10.449769 3Ap -10.350606 4Ap -10.350520 5Ap -1.180892 6Ap -0.901052 7Ap -0.841843 8Ap -0.650468 9Ap -0.574839 1App -0.573477 10Ap -0.563162 2App -0.513312 11Ap -0.498171 12Ap -0.484201 3App -0.442989 13Ap -0.352388 Beta Virtual: 4App 0.065825 14Ap 0.101088 15Ap 0.148992 16Ap 0.170063 5App 0.171417 17Ap 0.184428 6App 0.185174 18Ap 0.257093 19Ap 0.321913 20Ap 0.337896 7App 0.396796 21Ap 0.408290 8App 0.414878 22Ap 0.436373 23Ap 0.546195 9App 0.557613 24Ap 0.573393 25Ap 0.623359 26Ap 0.641587 10App 0.657436 11App 0.660333 27Ap 0.664101 28Ap 0.676529 29Ap 0.715022 30Ap 0.729256 31Ap 0.790153 32Ap 0.895388 33Ap 0.938487 12App 1.005790 34Ap 1.021769 35Ap 1.146224 36Ap 1.612260 37Ap 2.259588 13App 2.260771 14App 2.293327 38Ap 2.295864 39Ap 2.309294 40Ap 2.332331 15App 2.670234 41Ap 2.796614 42Ap 2.873357 43Ap 2.963232 44Ap 2.967513 16App 2.971516 45Ap 3.079834 17App 3.087638 46Ap 3.241358 18App 4.996268 47Ap 5.066258 48Ap 5.084189 49Ap 23.613154 50Ap 23.829542 51Ap 23.853577 52Ap 50.420920 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212230397757 => Energetics <= Nuclear Repulsion Energy = 118.9875463143740006 One-Electron Energy = -496.1615101702568609 Two-Electron Energy = 202.9838031571428019 DFT Exchange-Correlation Energy = -18.9887528976336490 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267912923961464 Total Energy = -193.0521223039775407 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6961 Y: 3.6771 Z: 0.0000 Dipole Moment: [e a0] X: -0.2691 Y: -1.2096 Z: 0.0000 Total: 1.2391 Dipole Moment: [D] X: -0.6839 Y: -3.0744 Z: 0.0000 Total: 3.1495 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:24:06 2021 Module time: user time = 201.35 seconds = 3.36 minutes system time = 0.98 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 20063.25 seconds = 334.39 minutes system time = 99.52 seconds = 1.66 minutes total time = 5448 seconds = 90.80 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.408610426924 0.000000000000 1.007825032230 H 1.076101061727 -1.567425784853 0.878882249439 1.007825032230 H 1.076101061727 -1.567425784853 -0.878882249439 1.007825032230 H -1.436280456767 -1.535417684287 0.000000000000 1.007825032230 H -1.922931919956 -0.070203386893 0.877170446261 1.007825032230 H -1.922931919956 -0.070203386893 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33824 B = 0.28195 C = 0.16301 [cm^-1] Rotational constants: A = 10140.14960 B = 8452.71890 C = 4887.01465 [MHz] Nuclear repulsion = 119.006416444272517 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1731 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3973495770E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05273650186297 -1.93053e+02 2.46622e-05 @DF-UKS iter 1: -193.05212381165325 6.12690e-04 4.51021e-06 DIIS @DF-UKS iter 2: -193.05212383606977 -2.44165e-08 4.57073e-06 DIIS @DF-UKS iter 3: -193.05212385843464 -2.23649e-08 1.07179e-06 DIIS @DF-UKS iter 4: -193.05212385979320 -1.35856e-09 3.12883e-07 DIIS @DF-UKS iter 5: -193.05212385995185 -1.58650e-10 7.40041e-08 DIIS @DF-UKS iter 6: -193.05212385997049 -1.86446e-11 1.58536e-08 DIIS @DF-UKS iter 7: -193.05212385997106 -5.68434e-13 5.19485e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 4.085620731E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 4.085620731E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322760 2Ap -10.449730 3Ap -10.350543 4Ap -10.350063 5Ap -1.180875 6Ap -0.901133 7Ap -0.842036 8Ap -0.650584 9Ap -0.574790 1App -0.573566 10Ap -0.563338 2App -0.513470 11Ap -0.498155 12Ap -0.484461 3App -0.443018 13Ap -0.352353 Alpha Virtual: 4App 0.065869 14Ap 0.101171 15Ap 0.149031 16Ap 0.170164 5App 0.171462 17Ap 0.184709 6App 0.185188 18Ap 0.257146 19Ap 0.321923 20Ap 0.337956 7App 0.397053 21Ap 0.408271 8App 0.414958 22Ap 0.436563 23Ap 0.546314 9App 0.557634 24Ap 0.573591 25Ap 0.623650 26Ap 0.642357 10App 0.657529 11App 0.660572 27Ap 0.664344 28Ap 0.677193 29Ap 0.715088 30Ap 0.729330 31Ap 0.790277 32Ap 0.895242 33Ap 0.938552 12App 1.005797 34Ap 1.021711 35Ap 1.146264 36Ap 1.612244 37Ap 2.259981 13App 2.260777 14App 2.293350 38Ap 2.295901 39Ap 2.309851 40Ap 2.332691 15App 2.670300 41Ap 2.796498 42Ap 2.873255 43Ap 2.963396 44Ap 2.967568 16App 2.971835 45Ap 3.079962 17App 3.087987 46Ap 3.241780 18App 4.996284 47Ap 5.066279 48Ap 5.084210 49Ap 23.613496 50Ap 23.829905 51Ap 23.853833 52Ap 50.420935 Beta Occupied: 1Ap -19.322760 2Ap -10.449730 3Ap -10.350543 4Ap -10.350063 5Ap -1.180875 6Ap -0.901133 7Ap -0.842036 8Ap -0.650584 9Ap -0.574790 1App -0.573566 10Ap -0.563338 2App -0.513470 11Ap -0.498155 12Ap -0.484461 3App -0.443018 13Ap -0.352353 Beta Virtual: 4App 0.065869 14Ap 0.101171 15Ap 0.149031 16Ap 0.170164 5App 0.171462 17Ap 0.184709 6App 0.185188 18Ap 0.257146 19Ap 0.321923 20Ap 0.337956 7App 0.397053 21Ap 0.408271 8App 0.414958 22Ap 0.436563 23Ap 0.546314 9App 0.557634 24Ap 0.573591 25Ap 0.623650 26Ap 0.642357 10App 0.657529 11App 0.660572 27Ap 0.664344 28Ap 0.677193 29Ap 0.715088 30Ap 0.729330 31Ap 0.790277 32Ap 0.895242 33Ap 0.938552 12App 1.005797 34Ap 1.021711 35Ap 1.146264 36Ap 1.612244 37Ap 2.259981 13App 2.260777 14App 2.293350 38Ap 2.295901 39Ap 2.309851 40Ap 2.332691 15App 2.670300 41Ap 2.796498 42Ap 2.873255 43Ap 2.963396 44Ap 2.967568 16App 2.971835 45Ap 3.079962 17App 3.087987 46Ap 3.241780 18App 4.996284 47Ap 5.066279 48Ap 5.084210 49Ap 23.613496 50Ap 23.829905 51Ap 23.853833 52Ap 50.420935 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212385997106 => Energetics <= Nuclear Repulsion Energy = 119.0064164442725172 One-Electron Energy = -496.1976170455681654 Two-Electron Energy = 203.0024203145876527 DFT Exchange-Correlation Energy = -18.9901387710601384 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267951977970529 Total Energy = -193.0521238599710614 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6972 Y: 3.6772 Z: 0.0000 Dipole Moment: [e a0] X: -0.2680 Y: -1.2094 Z: 0.0000 Total: 1.2388 Dipole Moment: [D] X: -0.6812 Y: -3.0741 Z: 0.0000 Total: 3.1487 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:25:00 2021 Module time: user time = 201.75 seconds = 3.36 minutes system time = 1.00 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 20265.04 seconds = 337.75 minutes system time = 100.52 seconds = 1.68 minutes total time = 5502 seconds = 91.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.404676772035 0.000000000000 1.007825032230 H 1.075579990893 -1.569675784694 0.878882249439 1.007825032230 H 1.075579990893 -1.569675784694 -0.878882249439 1.007825032230 H -1.436773077665 -1.535507497106 0.000000000000 1.007825032230 H -1.922164538673 -0.069875308086 0.877170446261 1.007825032230 H -1.922164538673 -0.069875308086 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33816 B = 0.28199 C = 0.16301 [cm^-1] Rotational constants: A = 10137.65319 B = 8453.83104 C = 4886.80637 [MHz] Nuclear repulsion = 118.993753768184945 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4080325420E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05150943715881 -1.93052e+02 2.46510e-05 @DF-UKS iter 1: -193.05212373963622 -6.14302e-04 4.53126e-06 DIIS @DF-UKS iter 2: -193.05212376411174 -2.44755e-08 4.60218e-06 DIIS @DF-UKS iter 3: -193.05212378682847 -2.27167e-08 1.07180e-06 DIIS @DF-UKS iter 4: -193.05212378818288 -1.35441e-09 3.17518e-07 DIIS @DF-UKS iter 5: -193.05212378834511 -1.62231e-10 7.36828e-08 DIIS @DF-UKS iter 6: -193.05212378836382 -1.87015e-11 1.59316e-08 DIIS @DF-UKS iter 7: -193.05212378836450 -6.82121e-13 5.24144e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.131628207E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.131628207E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322819 2Ap -10.449756 3Ap -10.350544 4Ap -10.350508 5Ap -1.180934 6Ap -0.901053 7Ap -0.841889 8Ap -0.650402 9Ap -0.574914 1App -0.573426 10Ap -0.563275 2App -0.513220 11Ap -0.498300 12Ap -0.484254 3App -0.442984 13Ap -0.352415 Alpha Virtual: 4App 0.065803 14Ap 0.101082 15Ap 0.149020 16Ap 0.170141 5App 0.171393 17Ap 0.184498 6App 0.185183 18Ap 0.257040 19Ap 0.322077 20Ap 0.337905 7App 0.396680 21Ap 0.408226 8App 0.414770 22Ap 0.436388 23Ap 0.545978 9App 0.557613 24Ap 0.573315 25Ap 0.623154 26Ap 0.641978 10App 0.657502 11App 0.660148 27Ap 0.664177 28Ap 0.676744 29Ap 0.714986 30Ap 0.729276 31Ap 0.790096 32Ap 0.895532 33Ap 0.938410 12App 1.005770 34Ap 1.021558 35Ap 1.146232 36Ap 1.612261 37Ap 2.259558 13App 2.260771 14App 2.293339 38Ap 2.295998 39Ap 2.309127 40Ap 2.332265 15App 2.670234 41Ap 2.796874 42Ap 2.872891 43Ap 2.963253 44Ap 2.967305 16App 2.971451 45Ap 3.080589 17App 3.087435 46Ap 3.241434 18App 4.996239 47Ap 5.066259 48Ap 5.084204 49Ap 23.613150 50Ap 23.829540 51Ap 23.853723 52Ap 50.420872 Beta Occupied: 1Ap -19.322819 2Ap -10.449756 3Ap -10.350544 4Ap -10.350508 5Ap -1.180934 6Ap -0.901053 7Ap -0.841889 8Ap -0.650402 9Ap -0.574914 1App -0.573426 10Ap -0.563275 2App -0.513220 11Ap -0.498300 12Ap -0.484254 3App -0.442984 13Ap -0.352415 Beta Virtual: 4App 0.065803 14Ap 0.101082 15Ap 0.149020 16Ap 0.170141 5App 0.171393 17Ap 0.184498 6App 0.185183 18Ap 0.257040 19Ap 0.322077 20Ap 0.337905 7App 0.396680 21Ap 0.408226 8App 0.414770 22Ap 0.436388 23Ap 0.545978 9App 0.557613 24Ap 0.573315 25Ap 0.623154 26Ap 0.641978 10App 0.657502 11App 0.660148 27Ap 0.664177 28Ap 0.676744 29Ap 0.714986 30Ap 0.729276 31Ap 0.790096 32Ap 0.895532 33Ap 0.938410 12App 1.005770 34Ap 1.021558 35Ap 1.146232 36Ap 1.612261 37Ap 2.259558 13App 2.260771 14App 2.293339 38Ap 2.295998 39Ap 2.309127 40Ap 2.332265 15App 2.670234 41Ap 2.796874 42Ap 2.872891 43Ap 2.963253 44Ap 2.967305 16App 2.971451 45Ap 3.080589 17App 3.087435 46Ap 3.241434 18App 4.996239 47Ap 5.066259 48Ap 5.084204 49Ap 23.613150 50Ap 23.829540 51Ap 23.853723 52Ap 50.420872 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212378836450 => Energetics <= Nuclear Repulsion Energy = 118.9937537681849449 One-Electron Energy = -496.1733710245202360 Two-Electron Energy = 202.9896437760365586 DFT Exchange-Correlation Energy = -18.9889409400293765 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267906319637052 Total Energy = -193.0521237883644119 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6964 Y: 3.6773 Z: 0.0000 Dipole Moment: [e a0] X: -0.2688 Y: -1.2094 Z: 0.0000 Total: 1.2389 Dipole Moment: [D] X: -0.6832 Y: -3.0740 Z: 0.0000 Total: 3.1490 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:25:55 2021 Module time: user time = 201.39 seconds = 3.36 minutes system time = 1.03 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 20466.47 seconds = 341.11 minutes system time = 101.55 seconds = 1.69 minutes total time = 5557 seconds = 92.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 22 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.074469657061 -1.568131615419 0.878882249439 1.007825032230 H 1.074469657061 -1.568131615419 -0.878882249439 1.007825032230 H -1.435372226789 -1.535662230518 0.000000000000 1.007825032230 H -1.921754630280 -0.070358696933 0.877170446261 1.007825032230 H -1.921754630280 -0.070358696933 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33820 B = 0.28205 C = 0.16304 [cm^-1] Rotational constants: A = 10139.01957 B = 8455.65103 C = 4887.73203 [MHz] Nuclear repulsion = 119.009959638413335 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9828 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4009417797E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05248149545861 -1.93052e+02 1.87329e-05 @DF-UKS iter 1: -193.05212465477916 3.56841e-04 3.98785e-06 DIIS @DF-UKS iter 2: -193.05212468440118 -2.96220e-08 2.00461e-06 DIIS @DF-UKS iter 3: -193.05212469018903 -5.78785e-09 6.06737e-07 DIIS @DF-UKS iter 4: -193.05212469063054 -4.41503e-10 4.39953e-07 DIIS @DF-UKS iter 5: -193.05212469084540 -2.14868e-10 6.39713e-08 DIIS @DF-UKS iter 6: -193.05212469085541 -1.00044e-11 1.59148e-08 DIIS @DF-UKS iter 7: -193.05212469085609 -6.82121e-13 3.96122e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.243449788E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.243449788E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322755 2Ap -10.449689 3Ap -10.350460 4Ap -10.350283 5Ap -1.180881 6Ap -0.901179 7Ap -0.842012 8Ap -0.650389 9Ap -0.574771 1App -0.573629 10Ap -0.563374 2App -0.513506 11Ap -0.498201 12Ap -0.484435 3App -0.443025 13Ap -0.352331 Alpha Virtual: 4App 0.065922 14Ap 0.101121 15Ap 0.149100 16Ap 0.170147 5App 0.171409 17Ap 0.184611 6App 0.185182 18Ap 0.257067 19Ap 0.322064 20Ap 0.337846 7App 0.396719 21Ap 0.408093 8App 0.415060 22Ap 0.436538 23Ap 0.546152 9App 0.557564 24Ap 0.573434 25Ap 0.623528 26Ap 0.642223 10App 0.657674 11App 0.660408 27Ap 0.664221 28Ap 0.676992 29Ap 0.715113 30Ap 0.729315 31Ap 0.790229 32Ap 0.895315 33Ap 0.938476 12App 1.005771 34Ap 1.021685 35Ap 1.146256 36Ap 1.612244 37Ap 2.259774 13App 2.260739 14App 2.293246 38Ap 2.296078 39Ap 2.309451 40Ap 2.332611 15App 2.670342 41Ap 2.796537 42Ap 2.873004 43Ap 2.963143 44Ap 2.967317 16App 2.971683 45Ap 3.080261 17App 3.088023 46Ap 3.241948 18App 4.996283 47Ap 5.066297 48Ap 5.084220 49Ap 23.613402 50Ap 23.829914 51Ap 23.853836 52Ap 50.420926 Beta Occupied: 1Ap -19.322755 2Ap -10.449689 3Ap -10.350460 4Ap -10.350283 5Ap -1.180881 6Ap -0.901179 7Ap -0.842012 8Ap -0.650389 9Ap -0.574771 1App -0.573629 10Ap -0.563374 2App -0.513506 11Ap -0.498201 12Ap -0.484435 3App -0.443025 13Ap -0.352331 Beta Virtual: 4App 0.065922 14Ap 0.101121 15Ap 0.149100 16Ap 0.170147 5App 0.171409 17Ap 0.184611 6App 0.185182 18Ap 0.257067 19Ap 0.322064 20Ap 0.337846 7App 0.396719 21Ap 0.408093 8App 0.415060 22Ap 0.436538 23Ap 0.546152 9App 0.557564 24Ap 0.573434 25Ap 0.623528 26Ap 0.642223 10App 0.657674 11App 0.660408 27Ap 0.664221 28Ap 0.676992 29Ap 0.715113 30Ap 0.729315 31Ap 0.790229 32Ap 0.895315 33Ap 0.938476 12App 1.005771 34Ap 1.021685 35Ap 1.146256 36Ap 1.612244 37Ap 2.259774 13App 2.260739 14App 2.293246 38Ap 2.296078 39Ap 2.309451 40Ap 2.332611 15App 2.670342 41Ap 2.796537 42Ap 2.873004 43Ap 2.963143 44Ap 2.967317 16App 2.971683 45Ap 3.080261 17App 3.088023 46Ap 3.241948 18App 4.996283 47Ap 5.066297 48Ap 5.084220 49Ap 23.613402 50Ap 23.829914 51Ap 23.853836 52Ap 50.420926 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212469085609 => Energetics <= Nuclear Repulsion Energy = 119.0099596384133349 One-Electron Energy = -496.2047475681707738 Two-Electron Energy = 203.0057933722863197 DFT Exchange-Correlation Energy = -18.9899225204990003 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267923871140649 Total Energy = -193.0521246908560897 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 4App 0.0000000 LUNO+1 : 14 Ap 0.0000000 LUNO+2 : 15 Ap 0.0000000 LUNO+3 : 5App 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6774 Z: 0.0000 Dipole Moment: [e a0] X: -0.2685 Y: -1.2092 Z: 0.0000 Total: 1.2387 Dipole Moment: [D] X: -0.6825 Y: -3.0736 Z: 0.0000 Total: 3.1484 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:26:49 2021 Module time: user time = 201.07 seconds = 3.35 minutes system time = 1.02 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 20667.58 seconds = 344.46 minutes system time = 102.57 seconds = 1.71 minutes total time = 5611 seconds = 93.52 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 23 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.077211395558 -1.568969954127 0.878882249439 1.007825032230 H 1.077211395558 -1.568969954127 -0.878882249439 1.007825032230 H -1.437681307643 -1.535262950875 0.000000000000 1.007825032230 H -1.923341828350 -0.069719998046 0.877170446261 1.007825032230 H -1.923341828350 -0.069719998046 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33819 B = 0.28189 C = 0.16298 [cm^-1] Rotational constants: A = 10138.78568 B = 8450.89826 C = 4886.08927 [MHz] Nuclear repulsion = 118.990204248338515 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.878 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4044342953E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05176480317988 -1.93052e+02 1.87249e-05 @DF-UKS iter 1: -193.05212476053970 -3.59957e-04 3.98531e-06 DIIS @DF-UKS iter 2: -193.05212479019508 -2.96554e-08 1.99832e-06 DIIS @DF-UKS iter 3: -193.05212479596889 -5.77381e-09 5.89176e-07 DIIS @DF-UKS iter 4: -193.05212479639727 -4.28372e-10 4.30665e-07 DIIS @DF-UKS iter 5: -193.05212479660270 -2.05432e-10 6.58131e-08 DIIS @DF-UKS iter 6: -193.05212479661282 -1.01181e-11 1.59591e-08 DIIS @DF-UKS iter 7: -193.05212479661316 -3.41061e-13 3.96787e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.907985047E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.907985047E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322824 2Ap -10.449797 3Ap -10.350594 4Ap -10.350322 5Ap -1.180927 6Ap -0.901006 7Ap -0.841914 8Ap -0.650596 9Ap -0.574933 1App -0.573362 10Ap -0.563240 2App -0.513184 11Ap -0.498255 12Ap -0.484282 3App -0.442976 13Ap -0.352437 Alpha Virtual: 4App 0.065750 14Ap 0.101133 15Ap 0.148951 16Ap 0.170157 5App 0.171446 17Ap 0.184597 6App 0.185189 18Ap 0.257118 19Ap 0.321935 20Ap 0.338015 7App 0.397014 21Ap 0.408404 8App 0.414667 22Ap 0.436414 23Ap 0.546144 9App 0.557683 24Ap 0.573471 25Ap 0.623282 26Ap 0.642108 10App 0.657365 11App 0.660303 27Ap 0.664300 28Ap 0.676942 29Ap 0.714960 30Ap 0.729291 31Ap 0.790144 32Ap 0.895461 33Ap 0.938485 12App 1.005796 34Ap 1.021583 35Ap 1.146239 36Ap 1.612260 37Ap 2.259763 13App 2.260808 14App 2.293442 38Ap 2.295822 39Ap 2.309528 40Ap 2.332340 15App 2.670193 41Ap 2.796837 42Ap 2.873143 43Ap 2.963505 44Ap 2.967558 16App 2.971603 45Ap 3.080293 17App 3.087397 46Ap 3.241268 18App 4.996240 47Ap 5.066241 48Ap 5.084195 49Ap 23.613244 50Ap 23.829531 51Ap 23.853717 52Ap 50.420881 Beta Occupied: 1Ap -19.322824 2Ap -10.449797 3Ap -10.350594 4Ap -10.350322 5Ap -1.180927 6Ap -0.901006 7Ap -0.841914 8Ap -0.650596 9Ap -0.574933 1App -0.573362 10Ap -0.563240 2App -0.513184 11Ap -0.498255 12Ap -0.484282 3App -0.442976 13Ap -0.352437 Beta Virtual: 4App 0.065750 14Ap 0.101133 15Ap 0.148951 16Ap 0.170157 5App 0.171446 17Ap 0.184597 6App 0.185189 18Ap 0.257118 19Ap 0.321935 20Ap 0.338015 7App 0.397014 21Ap 0.408404 8App 0.414667 22Ap 0.436414 23Ap 0.546144 9App 0.557683 24Ap 0.573471 25Ap 0.623282 26Ap 0.642108 10App 0.657365 11App 0.660303 27Ap 0.664300 28Ap 0.676942 29Ap 0.714960 30Ap 0.729291 31Ap 0.790144 32Ap 0.895461 33Ap 0.938485 12App 1.005796 34Ap 1.021583 35Ap 1.146239 36Ap 1.612260 37Ap 2.259763 13App 2.260808 14App 2.293442 38Ap 2.295822 39Ap 2.309528 40Ap 2.332340 15App 2.670193 41Ap 2.796837 42Ap 2.873143 43Ap 2.963505 44Ap 2.967558 16App 2.971603 45Ap 3.080293 17App 3.087397 46Ap 3.241268 18App 4.996240 47Ap 5.066241 48Ap 5.084195 49Ap 23.613244 50Ap 23.829531 51Ap 23.853717 52Ap 50.420881 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212479661316 => Energetics <= Nuclear Repulsion Energy = 118.9902042483385145 One-Electron Energy = -496.1662302945218244 Two-Electron Energy = 202.9862641494469244 DFT Exchange-Correlation Energy = -18.9891563397858825 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267934399091148 Total Energy = -193.0521247966131853 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6969 Y: 3.6771 Z: 0.0000 Dipole Moment: [e a0] X: -0.2683 Y: -1.2096 Z: 0.0000 Total: 1.2390 Dipole Moment: [D] X: -0.6819 Y: -3.0745 Z: 0.0000 Total: 3.1492 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:27:44 2021 Module time: user time = 201.44 seconds = 3.36 minutes system time = 1.01 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 20869.06 seconds = 347.82 minutes system time = 103.58 seconds = 1.73 minutes total time = 5666 seconds = 94.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 24 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.569093501093 0.878882249439 1.007825032230 H 1.075840526310 -1.569093501093 -0.878882249439 1.007825032230 H -1.434634065094 -1.534473047278 0.000000000000 1.007825032230 H -1.923494580375 -0.069991402879 0.877170446261 1.007825032230 H -1.923494580375 -0.069991402879 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33821 B = 0.28195 C = 0.16301 [cm^-1] Rotational constants: A = 10139.26283 B = 8452.71117 C = 4886.80609 [MHz] Nuclear repulsion = 118.997936272602871 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4039814085E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05194705985582 -1.93052e+02 3.24606e-05 @DF-UKS iter 1: -193.05212396050479 -1.76901e-04 4.16745e-06 DIIS @DF-UKS iter 2: -193.05212400436443 -4.38596e-08 1.24196e-06 DIIS @DF-UKS iter 3: -193.05212400618956 -1.82513e-09 1.09870e-06 DIIS @DF-UKS iter 4: -193.05212400752077 -1.33122e-09 2.75365e-07 DIIS @DF-UKS iter 5: -193.05212400766635 -1.45576e-10 4.88460e-08 DIIS @DF-UKS iter 6: -193.05212400767073 -4.37694e-12 1.32954e-08 DIIS @DF-UKS iter 7: -193.05212400767130 -5.68434e-13 2.80874e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 4.618527782E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 4.618527782E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322764 2Ap -10.449729 3Ap -10.350509 4Ap -10.350388 5Ap -1.180880 6Ap -0.901102 7Ap -0.841926 8Ap -0.650484 9Ap -0.574865 1App -0.573361 10Ap -0.563416 2App -0.513159 11Ap -0.498259 12Ap -0.484507 3App -0.442940 13Ap -0.352367 Alpha Virtual: 4App 0.065793 14Ap 0.101120 15Ap 0.148977 16Ap 0.170219 5App 0.171386 17Ap 0.184638 6App 0.185181 18Ap 0.257096 19Ap 0.322120 20Ap 0.337944 7App 0.396779 21Ap 0.408245 8App 0.414758 22Ap 0.436586 23Ap 0.546413 9App 0.557660 24Ap 0.573306 25Ap 0.623282 26Ap 0.641880 10App 0.657357 11App 0.660246 27Ap 0.664378 28Ap 0.677057 29Ap 0.715043 30Ap 0.729313 31Ap 0.790121 32Ap 0.895560 33Ap 0.938485 12App 1.005813 34Ap 1.021480 35Ap 1.146263 36Ap 1.612104 37Ap 2.259729 13App 2.260803 14App 2.293385 38Ap 2.295772 39Ap 2.309378 40Ap 2.332591 15App 2.670231 41Ap 2.796542 42Ap 2.873255 43Ap 2.963324 44Ap 2.967473 16App 2.971451 45Ap 3.080119 17App 3.087415 46Ap 3.242095 18App 4.996284 47Ap 5.066297 48Ap 5.084233 49Ap 23.613278 50Ap 23.829610 51Ap 23.853801 52Ap 50.420885 Beta Occupied: 1Ap -19.322764 2Ap -10.449729 3Ap -10.350509 4Ap -10.350388 5Ap -1.180880 6Ap -0.901102 7Ap -0.841926 8Ap -0.650484 9Ap -0.574865 1App -0.573361 10Ap -0.563416 2App -0.513159 11Ap -0.498259 12Ap -0.484507 3App -0.442940 13Ap -0.352367 Beta Virtual: 4App 0.065793 14Ap 0.101120 15Ap 0.148977 16Ap 0.170219 5App 0.171386 17Ap 0.184638 6App 0.185181 18Ap 0.257096 19Ap 0.322120 20Ap 0.337944 7App 0.396779 21Ap 0.408245 8App 0.414758 22Ap 0.436586 23Ap 0.546413 9App 0.557660 24Ap 0.573306 25Ap 0.623282 26Ap 0.641880 10App 0.657357 11App 0.660246 27Ap 0.664378 28Ap 0.677057 29Ap 0.715043 30Ap 0.729313 31Ap 0.790121 32Ap 0.895560 33Ap 0.938485 12App 1.005813 34Ap 1.021480 35Ap 1.146263 36Ap 1.612104 37Ap 2.259729 13App 2.260803 14App 2.293385 38Ap 2.295772 39Ap 2.309378 40Ap 2.332591 15App 2.670231 41Ap 2.796542 42Ap 2.873255 43Ap 2.963324 44Ap 2.967473 16App 2.971451 45Ap 3.080119 17App 3.087415 46Ap 3.242095 18App 4.996284 47Ap 5.066297 48Ap 5.084233 49Ap 23.613278 50Ap 23.829610 51Ap 23.853801 52Ap 50.420885 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212400767130 => Energetics <= Nuclear Repulsion Energy = 118.9979362726028711 One-Electron Energy = -496.1815389681004262 Two-Electron Energy = 202.9940825783167497 DFT Exchange-Correlation Energy = -18.9893963572134830 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267924667229985 Total Energy = -193.0521240076712672 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6968 Y: 3.6770 Z: 0.0000 Dipole Moment: [e a0] X: -0.2684 Y: -1.2096 Z: 0.0000 Total: 1.2391 Dipole Moment: [D] X: -0.6821 Y: -3.0746 Z: 0.0000 Total: 3.1494 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:28:39 2021 Module time: user time = 201.52 seconds = 3.36 minutes system time = 0.99 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 21070.62 seconds = 351.18 minutes system time = 104.57 seconds = 1.74 minutes total time = 5721 seconds = 95.35 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 25 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568008068454 0.878882249439 1.007825032230 H 1.075840526310 -1.568008068454 -0.878882249439 1.007825032230 H -1.438419469337 -1.536452134115 0.000000000000 1.007825032230 H -1.921601878254 -0.070087292100 0.877170446261 1.007825032230 H -1.921601878254 -0.070087292100 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33819 B = 0.28199 C = 0.16301 [cm^-1] Rotational constants: A = 10138.54231 B = 8453.83694 C = 4887.01494 [MHz] Nuclear repulsion = 119.002238106271378 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1726 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4013945997E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05229962125230 -1.93052e+02 3.24605e-05 @DF-UKS iter 1: -193.05212403671214 1.75585e-04 4.17342e-06 DIIS @DF-UKS iter 2: -193.05212408063375 -4.39216e-08 1.26098e-06 DIIS @DF-UKS iter 3: -193.05212408244768 -1.81393e-09 1.12638e-06 DIIS @DF-UKS iter 4: -193.05212408384779 -1.40011e-09 2.69667e-07 DIIS @DF-UKS iter 5: -193.05212408399149 -1.43700e-10 4.78689e-08 DIIS @DF-UKS iter 6: -193.05212408399586 -4.37694e-12 1.32337e-08 DIIS @DF-UKS iter 7: -193.05212408399643 -5.68434e-13 2.72909e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.907985047E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.907985047E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322815 2Ap -10.449757 3Ap -10.350545 4Ap -10.350216 5Ap -1.180929 6Ap -0.901083 7Ap -0.842000 8Ap -0.650501 9Ap -0.574838 1App -0.573631 10Ap -0.563199 2App -0.513531 11Ap -0.498197 12Ap -0.484209 3App -0.443062 13Ap -0.352401 Alpha Virtual: 4App 0.065879 14Ap 0.101134 15Ap 0.149074 16Ap 0.170085 5App 0.171468 17Ap 0.184570 6App 0.185190 18Ap 0.257090 19Ap 0.321879 20Ap 0.337918 7App 0.396955 21Ap 0.408253 8App 0.414968 22Ap 0.436365 23Ap 0.545881 9App 0.557587 24Ap 0.573598 25Ap 0.623528 26Ap 0.642452 10App 0.657684 11App 0.660464 27Ap 0.664141 28Ap 0.676879 29Ap 0.715031 30Ap 0.729293 31Ap 0.790252 32Ap 0.895214 33Ap 0.938476 12App 1.005754 34Ap 1.021788 35Ap 1.146233 36Ap 1.612401 37Ap 2.259809 13App 2.260744 14App 2.293304 38Ap 2.296126 39Ap 2.309603 40Ap 2.332362 15App 2.670304 41Ap 2.796830 42Ap 2.872893 43Ap 2.963325 44Ap 2.967398 16App 2.971836 45Ap 3.080435 17App 3.088006 46Ap 3.241121 18App 4.996239 47Ap 5.066240 48Ap 5.084182 49Ap 23.613368 50Ap 23.829835 51Ap 23.853754 52Ap 50.420922 Beta Occupied: 1Ap -19.322815 2Ap -10.449757 3Ap -10.350545 4Ap -10.350216 5Ap -1.180929 6Ap -0.901083 7Ap -0.842000 8Ap -0.650501 9Ap -0.574838 1App -0.573631 10Ap -0.563199 2App -0.513531 11Ap -0.498197 12Ap -0.484209 3App -0.443062 13Ap -0.352401 Beta Virtual: 4App 0.065879 14Ap 0.101134 15Ap 0.149074 16Ap 0.170085 5App 0.171468 17Ap 0.184570 6App 0.185190 18Ap 0.257090 19Ap 0.321879 20Ap 0.337918 7App 0.396955 21Ap 0.408253 8App 0.414968 22Ap 0.436365 23Ap 0.545881 9App 0.557587 24Ap 0.573598 25Ap 0.623528 26Ap 0.642452 10App 0.657684 11App 0.660464 27Ap 0.664141 28Ap 0.676879 29Ap 0.715031 30Ap 0.729293 31Ap 0.790252 32Ap 0.895214 33Ap 0.938476 12App 1.005754 34Ap 1.021788 35Ap 1.146233 36Ap 1.612401 37Ap 2.259809 13App 2.260744 14App 2.293304 38Ap 2.296126 39Ap 2.309603 40Ap 2.332362 15App 2.670304 41Ap 2.796830 42Ap 2.872893 43Ap 2.963325 44Ap 2.967398 16App 2.971836 45Ap 3.080435 17App 3.088006 46Ap 3.241121 18App 4.996239 47Ap 5.066240 48Ap 5.084182 49Ap 23.613368 50Ap 23.829835 51Ap 23.853754 52Ap 50.420922 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212408399643 => Energetics <= Nuclear Repulsion Energy = 119.0022381062713777 One-Electron Energy = -496.1894563668228102 Two-Electron Energy = 202.9979842377721582 DFT Exchange-Correlation Energy = -18.9896834265437242 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267933653265025 Total Energy = -193.0521240839965174 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6968 Y: 3.6775 Z: 0.0000 Dipole Moment: [e a0] X: -0.2684 Y: -1.2092 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6823 Y: -3.0735 Z: 0.0000 Total: 3.1483 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:29:33 2021 Module time: user time = 201.74 seconds = 3.36 minutes system time = 1.02 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 21272.40 seconds = 354.54 minutes system time = 105.59 seconds = 1.76 minutes total time = 5775 seconds = 96.25 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 26 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.877018602807 1.007825032230 H 1.075840526310 -1.568550784773 -0.877018602807 1.007825032230 H -1.436526767216 -1.535462590696 0.000000000000 1.007825032230 H -1.922548229315 -0.070039347489 0.877170446261 1.007825032230 H -1.922548229315 -0.070039347489 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33824 B = 0.28200 C = 0.16301 [cm^-1] Rotational constants: A = 10140.24441 B = 8454.20774 C = 4886.91084 [MHz] Nuclear repulsion = 119.011130871146790 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223358 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4022405567E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05298178771920 -1.93053e+02 4.07936e-05 @DF-UKS iter 1: -193.05212245210743 8.59336e-04 6.13970e-06 DIIS @DF-UKS iter 2: -193.05212251658884 -6.44814e-08 4.57458e-06 DIIS @DF-UKS iter 3: -193.05212253663643 -2.00476e-08 2.18697e-06 DIIS @DF-UKS iter 4: -193.05212254166383 -5.02740e-09 2.83165e-07 DIIS @DF-UKS iter 5: -193.05212254181981 -1.55978e-10 1.15550e-07 DIIS @DF-UKS iter 6: -193.05212254184903 -2.92175e-11 1.85891e-08 DIIS @DF-UKS iter 7: -193.05212254185028 -1.25056e-12 4.19507e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -2.486899575E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -2.486899575E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322774 2Ap -10.449732 3Ap -10.350528 4Ap -10.349988 5Ap -1.180889 6Ap -0.901176 7Ap -0.842073 8Ap -0.650578 9Ap -0.575000 1App -0.573525 10Ap -0.563319 2App -0.513413 11Ap -0.498299 12Ap -0.484403 3App -0.443009 13Ap -0.352381 Alpha Virtual: 4App 0.065879 14Ap 0.101170 15Ap 0.149088 16Ap 0.170151 5App 0.171578 17Ap 0.184672 6App 0.185187 18Ap 0.257090 19Ap 0.322083 20Ap 0.338020 7App 0.396879 21Ap 0.408233 8App 0.414923 22Ap 0.436603 23Ap 0.546187 9App 0.557683 24Ap 0.573813 25Ap 0.623754 26Ap 0.642489 10App 0.657596 11App 0.660768 27Ap 0.664266 28Ap 0.677080 29Ap 0.715137 30Ap 0.729338 31Ap 0.790195 32Ap 0.895389 33Ap 0.938456 12App 1.005805 34Ap 1.021488 35Ap 1.146216 36Ap 1.612356 37Ap 2.259794 13App 2.260926 14App 2.293452 38Ap 2.295951 39Ap 2.309695 40Ap 2.332776 15App 2.670262 41Ap 2.796711 42Ap 2.873109 43Ap 2.963595 44Ap 2.967465 16App 2.971573 45Ap 3.080492 17App 3.087724 46Ap 3.241883 18App 4.996277 47Ap 5.066300 48Ap 5.084233 49Ap 23.613518 50Ap 23.829891 51Ap 23.853940 52Ap 50.420938 Beta Occupied: 1Ap -19.322774 2Ap -10.449732 3Ap -10.350528 4Ap -10.349988 5Ap -1.180889 6Ap -0.901176 7Ap -0.842073 8Ap -0.650578 9Ap -0.575000 1App -0.573525 10Ap -0.563319 2App -0.513413 11Ap -0.498299 12Ap -0.484403 3App -0.443009 13Ap -0.352381 Beta Virtual: 4App 0.065879 14Ap 0.101170 15Ap 0.149088 16Ap 0.170151 5App 0.171578 17Ap 0.184672 6App 0.185187 18Ap 0.257090 19Ap 0.322083 20Ap 0.338020 7App 0.396879 21Ap 0.408233 8App 0.414923 22Ap 0.436603 23Ap 0.546187 9App 0.557683 24Ap 0.573813 25Ap 0.623754 26Ap 0.642489 10App 0.657596 11App 0.660768 27Ap 0.664266 28Ap 0.677080 29Ap 0.715137 30Ap 0.729338 31Ap 0.790195 32Ap 0.895389 33Ap 0.938456 12App 1.005805 34Ap 1.021488 35Ap 1.146216 36Ap 1.612356 37Ap 2.259794 13App 2.260926 14App 2.293452 38Ap 2.295951 39Ap 2.309695 40Ap 2.332776 15App 2.670262 41Ap 2.796711 42Ap 2.873109 43Ap 2.963595 44Ap 2.967465 16App 2.971573 45Ap 3.080492 17App 3.087724 46Ap 3.241883 18App 4.996277 47Ap 5.066300 48Ap 5.084233 49Ap 23.613518 50Ap 23.829891 51Ap 23.853940 52Ap 50.420938 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212254185028 => Energetics <= Nuclear Repulsion Energy = 119.0111308711467899 One-Electron Energy = -496.2064745348124006 Two-Electron Energy = 203.0068159295545627 DFT Exchange-Correlation Energy = -18.9903902999133010 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267954921740687 Total Energy = -193.0521225418502524 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6967 Y: 3.6765 Z: 0.0000 Dipole Moment: [e a0] X: -0.2685 Y: -1.2102 Z: 0.0000 Total: 1.2396 Dipole Moment: [D] X: -0.6824 Y: -3.0760 Z: 0.0000 Total: 3.1508 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:30:28 2021 Module time: user time = 200.84 seconds = 3.35 minutes system time = 1.01 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 21473.28 seconds = 357.89 minutes system time = 106.60 seconds = 1.78 minutes total time = 5830 seconds = 97.17 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 27 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.880745896071 1.007825032230 H 1.075840526310 -1.568550784773 -0.880745896071 1.007825032230 H -1.436526767216 -1.535462590696 0.000000000000 1.007825032230 H -1.922548229315 -0.070039347489 0.877170446261 1.007825032230 H -1.922548229315 -0.070039347489 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33815 B = 0.28194 C = 0.16301 [cm^-1] Rotational constants: A = 10137.55824 B = 8452.34049 C = 4886.91084 [MHz] Nuclear repulsion = 118.989058405941563 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1730 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4031378556E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05126289952574 -1.93051e+02 4.06619e-05 @DF-UKS iter 1: -193.05212229212509 -8.59393e-04 6.14980e-06 DIIS @DF-UKS iter 2: -193.05212235658894 -6.44638e-08 4.61216e-06 DIIS @DF-UKS iter 3: -193.05212237708827 -2.04993e-08 2.17862e-06 DIIS @DF-UKS iter 4: -193.05212238207685 -4.98858e-09 2.87796e-07 DIIS @DF-UKS iter 5: -193.05212238223646 -1.59616e-10 1.15953e-07 DIIS @DF-UKS iter 6: -193.05212238226591 -2.94449e-11 1.86803e-08 DIIS @DF-UKS iter 7: -193.05212238226710 -1.19371e-12 4.29357e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.019806627E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.019806627E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322805 2Ap -10.449754 3Ap -10.350618 4Ap -10.350524 5Ap -1.180920 6Ap -0.901010 7Ap -0.841853 8Ap -0.650408 9Ap -0.574704 1App -0.573465 10Ap -0.563295 2App -0.513277 11Ap -0.498157 12Ap -0.484313 3App -0.442993 13Ap -0.352387 Alpha Virtual: 4App 0.065792 14Ap 0.101083 15Ap 0.148963 16Ap 0.170154 5App 0.171277 17Ap 0.184535 6App 0.185183 18Ap 0.257095 19Ap 0.321916 20Ap 0.337841 7App 0.396856 21Ap 0.408265 8App 0.414804 22Ap 0.436348 23Ap 0.546110 9App 0.557564 24Ap 0.573086 25Ap 0.623050 26Ap 0.641853 10App 0.657422 11App 0.659966 27Ap 0.664256 28Ap 0.676856 29Ap 0.714939 30Ap 0.729267 31Ap 0.790178 32Ap 0.895386 33Ap 0.938505 12App 1.005762 34Ap 1.021779 35Ap 1.146279 36Ap 1.612149 37Ap 2.259743 13App 2.260617 14App 2.293237 38Ap 2.295949 39Ap 2.309290 40Ap 2.332188 15App 2.670273 41Ap 2.796662 42Ap 2.873037 43Ap 2.963052 44Ap 2.967408 16App 2.971706 45Ap 3.080061 17App 3.087688 46Ap 3.241335 18App 4.996246 47Ap 5.066238 48Ap 5.084182 49Ap 23.613130 50Ap 23.829553 51Ap 23.853617 52Ap 50.420869 Beta Occupied: 1Ap -19.322805 2Ap -10.449754 3Ap -10.350618 4Ap -10.350524 5Ap -1.180920 6Ap -0.901010 7Ap -0.841853 8Ap -0.650408 9Ap -0.574704 1App -0.573465 10Ap -0.563295 2App -0.513277 11Ap -0.498157 12Ap -0.484313 3App -0.442993 13Ap -0.352387 Beta Virtual: 4App 0.065792 14Ap 0.101083 15Ap 0.148963 16Ap 0.170154 5App 0.171277 17Ap 0.184535 6App 0.185183 18Ap 0.257095 19Ap 0.321916 20Ap 0.337841 7App 0.396856 21Ap 0.408265 8App 0.414804 22Ap 0.436348 23Ap 0.546110 9App 0.557564 24Ap 0.573086 25Ap 0.623050 26Ap 0.641853 10App 0.657422 11App 0.659966 27Ap 0.664256 28Ap 0.676856 29Ap 0.714939 30Ap 0.729267 31Ap 0.790178 32Ap 0.895386 33Ap 0.938505 12App 1.005762 34Ap 1.021779 35Ap 1.146279 36Ap 1.612149 37Ap 2.259743 13App 2.260617 14App 2.293237 38Ap 2.295949 39Ap 2.309290 40Ap 2.332188 15App 2.670273 41Ap 2.796662 42Ap 2.873037 43Ap 2.963052 44Ap 2.967408 16App 2.971706 45Ap 3.080061 17App 3.087688 46Ap 3.241335 18App 4.996246 47Ap 5.066238 48Ap 5.084182 49Ap 23.613130 50Ap 23.829553 51Ap 23.853617 52Ap 50.420869 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212238226710 => Energetics <= Nuclear Repulsion Energy = 118.9890584059415630 One-Electron Energy = -496.1645428567651379 Two-Electron Energy = 202.9852630218323100 DFT Exchange-Correlation Energy = -18.9886912986875593 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267903454116293 Total Energy = -193.0521223822671857 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6969 Y: 3.6780 Z: 0.0000 Dipole Moment: [e a0] X: -0.2683 Y: -1.2087 Z: 0.0000 Total: 1.2381 Dipole Moment: [D] X: -0.6820 Y: -3.0721 Z: 0.0000 Total: 3.1469 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:31:22 2021 Module time: user time = 200.80 seconds = 3.35 minutes system time = 0.96 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 21674.12 seconds = 361.24 minutes system time = 107.56 seconds = 1.79 minutes total time = 5884 seconds = 98.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 28 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.878882249439 1.007825032230 H 1.075840526310 -1.568550784773 -0.878882249439 1.007825032230 H -1.437204196885 -1.533420044720 0.000000000000 1.007825032230 H -1.922209514480 -0.071060620478 0.877170446261 1.007825032230 H -1.922209514480 -0.071060620478 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33823 B = 0.28198 C = 0.16302 [cm^-1] Rotational constants: A = 10139.92630 B = 8453.50937 C = 4887.22700 [MHz] Nuclear repulsion = 119.010811020384793 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1733 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4031240004E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05300370149229 -1.93053e+02 4.20496e-05 @DF-UKS iter 1: -193.05212233888682 8.81363e-04 6.02541e-06 DIIS @DF-UKS iter 2: -193.05212240309021 -6.42034e-08 4.34455e-06 DIIS @DF-UKS iter 3: -193.05212242090317 -1.78130e-08 2.18103e-06 DIIS @DF-UKS iter 4: -193.05212242589164 -4.98846e-09 3.11404e-07 DIIS @DF-UKS iter 5: -193.05212242605893 -1.67290e-10 1.11134e-07 DIIS @DF-UKS iter 6: -193.05212242608690 -2.79670e-11 1.80996e-08 DIIS @DF-UKS iter 7: -193.05212242608809 -1.19371e-12 4.52602e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.329070518E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.329070518E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322779 2Ap -10.449729 3Ap -10.350296 4Ap -10.350200 5Ap -1.180888 6Ap -0.901160 7Ap -0.842071 8Ap -0.650575 9Ap -0.574973 1App -0.573554 10Ap -0.563306 2App -0.513453 11Ap -0.498290 12Ap -0.484359 3App -0.443031 13Ap -0.352377 Alpha Virtual: 4App 0.065868 14Ap 0.101165 15Ap 0.149068 16Ap 0.170309 5App 0.171449 17Ap 0.184656 6App 0.185197 18Ap 0.257124 19Ap 0.321993 20Ap 0.338034 7App 0.396879 21Ap 0.408256 8App 0.415136 22Ap 0.436457 23Ap 0.546489 9App 0.557630 24Ap 0.573504 25Ap 0.623657 26Ap 0.642371 10App 0.657738 11App 0.660384 27Ap 0.664671 28Ap 0.677231 29Ap 0.715086 30Ap 0.729384 31Ap 0.790169 32Ap 0.895347 33Ap 0.938489 12App 1.005799 34Ap 1.021648 35Ap 1.146264 36Ap 1.612332 37Ap 2.260033 13App 2.260818 14App 2.293357 38Ap 2.296182 39Ap 2.309507 40Ap 2.332728 15App 2.670297 41Ap 2.796542 42Ap 2.873077 43Ap 2.963398 44Ap 2.967602 16App 2.971865 45Ap 3.080380 17App 3.087968 46Ap 3.241756 18App 4.996274 47Ap 5.066288 48Ap 5.084224 49Ap 23.613513 50Ap 23.830032 51Ap 23.853863 52Ap 50.420934 Beta Occupied: 1Ap -19.322779 2Ap -10.449729 3Ap -10.350296 4Ap -10.350200 5Ap -1.180888 6Ap -0.901160 7Ap -0.842071 8Ap -0.650575 9Ap -0.574973 1App -0.573554 10Ap -0.563306 2App -0.513453 11Ap -0.498290 12Ap -0.484359 3App -0.443031 13Ap -0.352377 Beta Virtual: 4App 0.065868 14Ap 0.101165 15Ap 0.149068 16Ap 0.170309 5App 0.171449 17Ap 0.184656 6App 0.185197 18Ap 0.257124 19Ap 0.321993 20Ap 0.338034 7App 0.396879 21Ap 0.408256 8App 0.415136 22Ap 0.436457 23Ap 0.546489 9App 0.557630 24Ap 0.573504 25Ap 0.623657 26Ap 0.642371 10App 0.657738 11App 0.660384 27Ap 0.664671 28Ap 0.677231 29Ap 0.715086 30Ap 0.729384 31Ap 0.790169 32Ap 0.895347 33Ap 0.938489 12App 1.005799 34Ap 1.021648 35Ap 1.146264 36Ap 1.612332 37Ap 2.260033 13App 2.260818 14App 2.293357 38Ap 2.296182 39Ap 2.309507 40Ap 2.332728 15App 2.670297 41Ap 2.796542 42Ap 2.873077 43Ap 2.963398 44Ap 2.967602 16App 2.971865 45Ap 3.080380 17App 3.087968 46Ap 3.241756 18App 4.996274 47Ap 5.066288 48Ap 5.084224 49Ap 23.613513 50Ap 23.830032 51Ap 23.853863 52Ap 50.420934 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212242608809 => Energetics <= Nuclear Repulsion Energy = 119.0108110203847929 One-Electron Energy = -496.2059058893653400 Two-Electron Energy = 203.0065870137975139 DFT Exchange-Correlation Energy = -18.9904104327735084 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267958618685053 Total Energy = -193.0521224260880331 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6966 Y: 3.6765 Z: 0.0000 Dipole Moment: [e a0] X: -0.2686 Y: -1.2102 Z: 0.0000 Total: 1.2397 Dipole Moment: [D] X: -0.6827 Y: -3.0761 Z: 0.0000 Total: 3.1510 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:32:17 2021 Module time: user time = 200.43 seconds = 3.34 minutes system time = 0.99 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 21874.59 seconds = 364.58 minutes system time = 108.56 seconds = 1.81 minutes total time = 5939 seconds = 98.98 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 29 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.878882249439 1.007825032230 H 1.075840526310 -1.568550784773 -0.878882249439 1.007825032230 H -1.435849337547 -1.537505136673 0.000000000000 1.007825032230 H -1.922886944149 -0.069018074501 0.877170446261 1.007825032230 H -1.922886944149 -0.069018074501 -0.877170446261 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33816 B = 0.28196 C = 0.16300 [cm^-1] Rotational constants: A = 10137.87725 B = 8453.03992 C = 4886.59407 [MHz] Nuclear repulsion = 118.989379669203913 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1728 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4022520450E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05124071822758 -1.93051e+02 4.18655e-05 @DF-UKS iter 1: -193.05212219962220 -8.81481e-04 6.03845e-06 DIIS @DF-UKS iter 2: -193.05212226388045 -6.42582e-08 4.38318e-06 DIIS @DF-UKS iter 3: -193.05212228214668 -1.82662e-08 2.17293e-06 DIIS @DF-UKS iter 4: -193.05212228709490 -4.94822e-09 3.16892e-07 DIIS @DF-UKS iter 5: -193.05212228726634 -1.71440e-10 1.11232e-07 DIIS @DF-UKS iter 6: -193.05212228729471 -2.83649e-11 1.81909e-08 DIIS @DF-UKS iter 7: -193.05212228729579 -1.08002e-12 4.62964e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.197442311E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.197442311E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322800 2Ap -10.449757 3Ap -10.350852 4Ap -10.350309 5Ap -1.180920 6Ap -0.901025 7Ap -0.841855 8Ap -0.650411 9Ap -0.574731 1App -0.573437 10Ap -0.563307 2App -0.513237 11Ap -0.498165 12Ap -0.484356 3App -0.442971 13Ap -0.352391 Alpha Virtual: 4App 0.065804 14Ap 0.101088 15Ap 0.148983 16Ap 0.169994 5App 0.171406 17Ap 0.184552 6App 0.185174 18Ap 0.257061 19Ap 0.322006 20Ap 0.337827 7App 0.396855 21Ap 0.408241 8App 0.414592 22Ap 0.436494 23Ap 0.545803 9App 0.557617 24Ap 0.573401 25Ap 0.623150 26Ap 0.641965 10App 0.657299 11App 0.660330 27Ap 0.663844 28Ap 0.676718 29Ap 0.714988 30Ap 0.729222 31Ap 0.790204 32Ap 0.895427 33Ap 0.938473 12App 1.005767 34Ap 1.021620 35Ap 1.146232 36Ap 1.612173 37Ap 2.259509 13App 2.260729 14App 2.293333 38Ap 2.295718 39Ap 2.309474 40Ap 2.332233 15App 2.670238 41Ap 2.796828 42Ap 2.873070 43Ap 2.963246 44Ap 2.967274 16App 2.971421 45Ap 3.080169 17App 3.087454 46Ap 3.241452 18App 4.996250 47Ap 5.066250 48Ap 5.084191 49Ap 23.613134 50Ap 23.829414 51Ap 23.853693 52Ap 50.420873 Beta Occupied: 1Ap -19.322800 2Ap -10.449757 3Ap -10.350852 4Ap -10.350309 5Ap -1.180920 6Ap -0.901025 7Ap -0.841855 8Ap -0.650411 9Ap -0.574731 1App -0.573437 10Ap -0.563307 2App -0.513237 11Ap -0.498165 12Ap -0.484356 3App -0.442971 13Ap -0.352391 Beta Virtual: 4App 0.065804 14Ap 0.101088 15Ap 0.148983 16Ap 0.169994 5App 0.171406 17Ap 0.184552 6App 0.185174 18Ap 0.257061 19Ap 0.322006 20Ap 0.337827 7App 0.396855 21Ap 0.408241 8App 0.414592 22Ap 0.436494 23Ap 0.545803 9App 0.557617 24Ap 0.573401 25Ap 0.623150 26Ap 0.641965 10App 0.657299 11App 0.660330 27Ap 0.663844 28Ap 0.676718 29Ap 0.714988 30Ap 0.729222 31Ap 0.790204 32Ap 0.895427 33Ap 0.938473 12App 1.005767 34Ap 1.021620 35Ap 1.146232 36Ap 1.612173 37Ap 2.259509 13App 2.260729 14App 2.293333 38Ap 2.295718 39Ap 2.309474 40Ap 2.332233 15App 2.670238 41Ap 2.796828 42Ap 2.873070 43Ap 2.963246 44Ap 2.967274 16App 2.971421 45Ap 3.080169 17App 3.087454 46Ap 3.241452 18App 4.996250 47Ap 5.066250 48Ap 5.084191 49Ap 23.613134 50Ap 23.829414 51Ap 23.853693 52Ap 50.420873 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212228729579 => Energetics <= Nuclear Repulsion Energy = 118.9893796692039132 One-Electron Energy = -496.1651138222116515 Two-Electron Energy = 202.9854931870643213 DFT Exchange-Correlation Energy = -18.9886712966753350 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267899753229339 Total Energy = -193.0521222872958162 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6970 Y: 3.6781 Z: 0.0000 Dipole Moment: [e a0] X: -0.2682 Y: -1.2086 Z: 0.0000 Total: 1.2380 Dipole Moment: [D] X: -0.6817 Y: -3.0720 Z: 0.0000 Total: 3.1467 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:33:11 2021 Module time: user time = 201.06 seconds = 3.35 minutes system time = 1.01 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 22075.69 seconds = 367.93 minutes system time = 109.58 seconds = 1.83 minutes total time = 5993 seconds = 99.88 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 30 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.878882249439 1.007825032230 H 1.075840526310 -1.568550784773 -0.878882249439 1.007825032230 H -1.436526767216 -1.535462590696 0.000000000000 1.007825032230 H -1.922548229315 -0.070039347489 0.875306799629 1.007825032230 H -1.922548229315 -0.070039347489 -0.875306799629 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33824 B = 0.28200 C = 0.16301 [cm^-1] Rotational constants: A = 10140.24179 B = 8454.20592 C = 4886.91084 [MHz] Nuclear repulsion = 119.011184340378676 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223360 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.3996763780E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05302947927925 -1.93053e+02 4.05568e-05 @DF-UKS iter 1: -193.05212246777262 9.07012e-04 5.86396e-06 DIIS @DF-UKS iter 2: -193.05212254727871 -7.95061e-08 2.34841e-06 DIIS @DF-UKS iter 3: -193.05212255288950 -5.61079e-09 1.43468e-06 DIIS @DF-UKS iter 4: -193.05212255516096 -2.27146e-09 4.78474e-07 DIIS @DF-UKS iter 5: -193.05212255542784 -2.66880e-10 1.36747e-07 DIIS @DF-UKS iter 6: -193.05212255546172 -3.38787e-11 1.21835e-08 DIIS @DF-UKS iter 7: -193.05212255546246 -7.38964e-13 4.50860e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322784 2Ap -10.449735 3Ap -10.350292 4Ap -10.350215 5Ap -1.180901 6Ap -0.901138 7Ap -0.842106 8Ap -0.650601 9Ap -0.574844 1App -0.573523 10Ap -0.563413 2App -0.513407 11Ap -0.498242 12Ap -0.484507 3App -0.443020 13Ap -0.352379 Alpha Virtual: 4App 0.065885 14Ap 0.101189 15Ap 0.149080 16Ap 0.170177 5App 0.171444 17Ap 0.184623 6App 0.185333 18Ap 0.257110 19Ap 0.322065 20Ap 0.337930 7App 0.396866 21Ap 0.408452 8App 0.414920 22Ap 0.436534 23Ap 0.546315 9App 0.557663 24Ap 0.573492 25Ap 0.623948 26Ap 0.642416 10App 0.657941 11App 0.660448 27Ap 0.664404 28Ap 0.677086 29Ap 0.715071 30Ap 0.729355 31Ap 0.790266 32Ap 0.895295 33Ap 0.938507 12App 1.005809 34Ap 1.021560 35Ap 1.146255 36Ap 1.612185 37Ap 2.259751 13App 2.260877 14App 2.293535 38Ap 2.296508 39Ap 2.309487 40Ap 2.332472 15App 2.670272 41Ap 2.796737 42Ap 2.873217 43Ap 2.963348 44Ap 2.967675 16App 2.971517 45Ap 3.080400 17App 3.087724 46Ap 3.241878 18App 4.996282 47Ap 5.066283 48Ap 5.084205 49Ap 23.613520 50Ap 23.830007 51Ap 23.853855 52Ap 50.420897 Beta Occupied: 1Ap -19.322784 2Ap -10.449735 3Ap -10.350292 4Ap -10.350215 5Ap -1.180901 6Ap -0.901138 7Ap -0.842106 8Ap -0.650601 9Ap -0.574844 1App -0.573523 10Ap -0.563413 2App -0.513407 11Ap -0.498242 12Ap -0.484507 3App -0.443020 13Ap -0.352379 Beta Virtual: 4App 0.065885 14Ap 0.101189 15Ap 0.149080 16Ap 0.170177 5App 0.171444 17Ap 0.184623 6App 0.185333 18Ap 0.257110 19Ap 0.322065 20Ap 0.337930 7App 0.396866 21Ap 0.408452 8App 0.414920 22Ap 0.436534 23Ap 0.546315 9App 0.557663 24Ap 0.573492 25Ap 0.623948 26Ap 0.642416 10App 0.657941 11App 0.660448 27Ap 0.664404 28Ap 0.677086 29Ap 0.715071 30Ap 0.729355 31Ap 0.790266 32Ap 0.895295 33Ap 0.938507 12App 1.005809 34Ap 1.021560 35Ap 1.146255 36Ap 1.612185 37Ap 2.259751 13App 2.260877 14App 2.293535 38Ap 2.296508 39Ap 2.309487 40Ap 2.332472 15App 2.670272 41Ap 2.796737 42Ap 2.873217 43Ap 2.963348 44Ap 2.967675 16App 2.971517 45Ap 3.080400 17App 3.087724 46Ap 3.241878 18App 4.996282 47Ap 5.066283 48Ap 5.084205 49Ap 23.613520 50Ap 23.830007 51Ap 23.853855 52Ap 50.420897 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212255546246 => Energetics <= Nuclear Repulsion Energy = 119.0111843403786764 One-Electron Energy = -496.2065340089881147 Two-Electron Energy = 203.0068250240588270 DFT Exchange-Correlation Energy = -18.9903933249392409 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267954140273503 Total Energy = -193.0521225554624891 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6962 Y: 3.6776 Z: 0.0000 Dipole Moment: [e a0] X: -0.2690 Y: -1.2091 Z: 0.0000 Total: 1.2386 Dipole Moment: [D] X: -0.6838 Y: -3.0731 Z: 0.0000 Total: 3.1483 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:34:06 2021 Module time: user time = 201.64 seconds = 3.36 minutes system time = 1.01 seconds = 0.02 minutes total time = 55 seconds = 0.92 minutes Total time: user time = 22277.38 seconds = 371.29 minutes system time = 110.59 seconds = 1.84 minutes total time = 6048 seconds = 100.80 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 31 of 31 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 4 Threads, 14305 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.878882249439 1.007825032230 H 1.075840526310 -1.568550784773 -0.878882249439 1.007825032230 H -1.436526767216 -1.535462590696 0.000000000000 1.007825032230 H -1.922548229315 -0.070039347489 0.879034092892 1.007825032230 H -1.922548229315 -0.070039347489 -0.879034092892 1.007825032230 Running in cs symmetry. Rotational constants: A = 0.33815 B = 0.28194 C = 0.16301 [cm^-1] Rotational constants: A = 10137.56085 B = 8452.34231 C = 4886.91084 [MHz] Nuclear repulsion = 118.989005014628432 Charge = 0 Multiplicity = 1 Electrons = 32 Nalpha = 16 Nbeta = 16 ==> 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: 6-311G Blend: 6-311G Number of shells: 46 Number of basis function: 70 Number of Cartesian functions: 70 Spherical Harmonics?: true Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange-Correlation Functionals <= 1.0000 wB97M-V exchange-correlation functional => Exact (HF) Exchange <= 0.8500 HF,LR [omega = 0.3000] 0.1500 HF => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 223362 Total Blocks = 1732 Max Points = 256 Max Functions = 70 => Loading Basis Set <= Name: (6-311G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 4 entry C line 125 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 3 entry O line 229 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs atoms 5-10 entry H line 51 file /usr/local/miniconda/share/psi4/basis/cc-pvtz-jkfit.gbs => Loading Basis Set <= Name: 6-311G Role: ORBITAL Keyword: BASIS atoms 1-2, 4 entry C line 92 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 3 entry O line 126 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs atoms 5-10 entry H line 21 file /usr/local/miniconda/share/psi4/basis/6-311g.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 52 52 0 0 0 0 A" 18 18 0 0 0 0 ------------------------------------------------------- Total 70 70 16 16 16 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 4 Integrals threads: 4 Memory [MiB]: 9829 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-311G AUX) Blend: CC-PVTZ-JKFIT Number of shells: 160 Number of basis function: 496 Number of Cartesian functions: 594 Spherical Harmonics?: true Max angular momentum: 4 Cached 100.0% of DFT collocation blocks in 0.879 [GiB]. Minimum eigenvalue in the overlap matrix is 3.4056676279E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -193.05121516756560 -1.93051e+02 4.04243e-05 @DF-UKS iter 1: -193.05212223077126 -9.07063e-04 5.87081e-06 DIIS @DF-UKS iter 2: -193.05212231039667 -7.96254e-08 2.38397e-06 DIIS @DF-UKS iter 3: -193.05212231619555 -5.79888e-09 1.44535e-06 DIIS @DF-UKS iter 4: -193.05212231850038 -2.30483e-09 4.83409e-07 DIIS @DF-UKS iter 5: -193.05212231877408 -2.73701e-10 1.36184e-07 DIIS @DF-UKS iter 6: -193.05212231880802 -3.39355e-11 1.22295e-08 DIIS @DF-UKS iter 7: -193.05212231880847 -4.54747e-13 4.55475e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -3.552713679E-15 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -3.552713679E-15 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -19.322795 2Ap -10.449751 3Ap -10.350837 4Ap -10.350313 5Ap -1.180908 6Ap -0.901048 7Ap -0.841820 8Ap -0.650385 9Ap -0.574859 1App -0.573468 10Ap -0.563201 2App -0.513283 11Ap -0.498214 12Ap -0.484209 3App -0.442982 13Ap -0.352389 Alpha Virtual: 4App 0.065787 14Ap 0.101064 15Ap 0.148970 16Ap 0.170127 5App 0.171411 17Ap 0.184584 6App 0.185038 18Ap 0.257075 19Ap 0.321935 20Ap 0.337930 7App 0.396868 21Ap 0.408044 8App 0.414807 22Ap 0.436417 23Ap 0.545979 9App 0.557584 24Ap 0.573413 25Ap 0.622852 26Ap 0.641923 10App 0.657079 11App 0.660284 27Ap 0.664122 28Ap 0.676853 29Ap 0.715002 30Ap 0.729252 31Ap 0.790107 32Ap 0.895479 33Ap 0.938455 12App 1.005757 34Ap 1.021708 35Ap 1.146241 36Ap 1.612319 37Ap 2.259784 13App 2.260668 14App 2.293153 38Ap 2.295412 39Ap 2.309492 40Ap 2.332479 15App 2.670263 41Ap 2.796637 42Ap 2.872928 43Ap 2.963302 44Ap 2.967195 16App 2.971761 45Ap 3.080154 17App 3.087689 46Ap 3.241339 18App 4.996242 47Ap 5.066255 48Ap 5.084210 49Ap 23.613127 50Ap 23.829440 51Ap 23.853701 52Ap 50.420910 Beta Occupied: 1Ap -19.322795 2Ap -10.449751 3Ap -10.350837 4Ap -10.350313 5Ap -1.180908 6Ap -0.901048 7Ap -0.841820 8Ap -0.650385 9Ap -0.574859 1App -0.573468 10Ap -0.563201 2App -0.513283 11Ap -0.498214 12Ap -0.484209 3App -0.442982 13Ap -0.352389 Beta Virtual: 4App 0.065787 14Ap 0.101064 15Ap 0.148970 16Ap 0.170127 5App 0.171411 17Ap 0.184584 6App 0.185038 18Ap 0.257075 19Ap 0.321935 20Ap 0.337930 7App 0.396868 21Ap 0.408044 8App 0.414807 22Ap 0.436417 23Ap 0.545979 9App 0.557584 24Ap 0.573413 25Ap 0.622852 26Ap 0.641923 10App 0.657079 11App 0.660284 27Ap 0.664122 28Ap 0.676853 29Ap 0.715002 30Ap 0.729252 31Ap 0.790107 32Ap 0.895479 33Ap 0.938455 12App 1.005757 34Ap 1.021708 35Ap 1.146241 36Ap 1.612319 37Ap 2.259784 13App 2.260668 14App 2.293153 38Ap 2.295412 39Ap 2.309492 40Ap 2.332479 15App 2.670263 41Ap 2.796637 42Ap 2.872928 43Ap 2.963302 44Ap 2.967195 16App 2.971761 45Ap 3.080154 17App 3.087689 46Ap 3.241339 18App 4.996242 47Ap 5.066255 48Ap 5.084210 49Ap 23.613127 50Ap 23.829440 51Ap 23.853701 52Ap 50.420910 Final Occupation by Irrep: Ap App DOCC [ 13, 3 ] SOCC [ 0, 0 ] @DF-UKS Final Energy: -193.05212231880847 => Energetics <= Nuclear Repulsion Energy = 118.9890050146284324 One-Electron Energy = -496.1644839304977381 Two-Electron Energy = 202.9852544700289059 DFT Exchange-Correlation Energy = -18.9886882964542423 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.1267904234861046 Total Energy = -193.0521223188085287 UHF NO Occupations: HONO-2 : 11 Ap 2.0000000 HONO-1 : 12 Ap 2.0000000 HONO-0 : 13 Ap 2.0000000 LUNO+0 : 14 Ap 0.0000000 LUNO+1 : 15 Ap 0.0000000 LUNO+2 : 16 Ap 0.0000000 LUNO+3 : 17 Ap 0.0000000 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: -0.9652 Y: -4.8867 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.6974 Y: 3.6769 Z: 0.0000 Dipole Moment: [e a0] X: -0.2678 Y: -1.2098 Z: 0.0000 Total: 1.2391 Dipole Moment: [D] X: -0.6806 Y: -3.0750 Z: 0.0000 Total: 3.1494 *** tstop() called on euawsvdcpcapp01 at Tue Feb 23 20:35:00 2021 Module time: user time = 200.88 seconds = 3.35 minutes system time = 0.97 seconds = 0.02 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 22478.30 seconds = 374.64 minutes system time = 111.56 seconds = 1.86 minutes total time = 6102 seconds = 101.70 minutes ---------------------------------------------------------- FINDIF R. A. King and Jonathon Misiewicz --------------------------------------------------------- Computing gradient from energies. Using 3-point formula. Energy without displacement: -193.0521256528 Check energies below for precision! Forces are for mass-weighted, symmetry-adapted cartesians (in au). Coord Energy(-1) Energy(+1) Force 0 -193.0521248357 -193.0521251565 -0.0000320848 1 -193.0521243896 -193.0521246721 -0.0000282523 2 -193.0521250999 -193.0521248720 0.0000227845 3 -193.0521246724 -193.0521240052 0.0000667195 4 -193.0521249538 -193.0521251113 -0.0000157470 5 -193.0521248217 -193.0521249255 -0.0000103868 6 -193.0521240142 -193.0521240021 0.0000012109 7 -193.0521237303 -193.0521237661 -0.0000035834 8 -193.0521224922 -193.0521223040 0.0000188245 9 -193.0521238600 -193.0521237884 0.0000071607 10 -193.0521246909 -193.0521247966 -0.0000105757 11 -193.0521240077 -193.0521240840 -0.0000076325 12 -193.0521225419 -193.0521223823 0.0000159583 13 -193.0521224261 -193.0521222873 0.0000138792 14 -193.0521225555 -193.0521223188 0.0000236654 ------------------------------------------------------------- ## New Matrix (Symmetry 0) ## Irrep: 1 Size: 10 x 3 1 2 3 1 -0.00009752776760 -0.00008245112746 0.00000000000000 2 0.00009271700063 0.00022294890381 0.00000000000000 3 -0.00002694043853 -0.00008621443374 0.00000000000000 4 0.00002293838759 -0.00005718905135 0.00000000000000 5 0.00001972388603 0.00000151052010 0.00000000000000 6 -0.00000957283777 -0.00000485686510 0.00001132829862 7 -0.00000957283777 -0.00000485686510 -0.00001132829862 8 0.00000978618853 -0.00000594768331 0.00000000000000 9 -0.00000077579055 0.00000852830107 0.00001679930835 10 -0.00000077579055 0.00000852830107 -0.00001679930835 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- C -2.6374940881 -0.8464035485 0.0000000000 C 0.0383740257 0.1512806840 0.0000000000 O 0.4519942134 2.4514116589 0.0000000000 C 2.1602496795 -1.7440371144 0.0000000000 H 3.9668117890 -0.7684450337 0.0000000000 H 2.0330439494 -2.9641313971 1.6608467480 H 2.0330439494 -2.9641313971 -1.6608467480 H -2.7146421619 -2.9016037723 0.0000000000 H -3.6330896164 -0.1323551848 1.6576119088 H -3.6330896164 -0.1323551848 -1.6576119088 -0.0000975278 -0.0000824511 0.0000000000 0.0000927170 0.0002229489 0.0000000000 -0.0000269404 -0.0000862144 0.0000000000 0.0000229384 -0.0000571891 0.0000000000 0.0000197239 0.0000015105 0.0000000000 -0.0000095728 -0.0000048569 0.0000113283 -0.0000095728 -0.0000048569 -0.0000113283 0.0000097862 -0.0000059477 0.0000000000 -0.0000007758 0.0000085283 0.0000167993 -0.0000007758 0.0000085283 -0.0000167993 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 2.855809 1.511229 R(1,8) = 2.056648 1.088331 R(1,9) = 2.061250 1.090767 R(1,10) = 2.061250 1.090767 R(2,3) = 2.337025 1.236700 R(2,4) = 2.845099 1.505561 R(4,5) = 2.053155 1.086483 R(4,6) = 2.064757 1.092623 R(4,7) = 2.064757 1.092623 B(1,2,3) = 2.105599 120.641963 B(1,2,4) = 2.055652 117.780171 B(2,1,8) = 1.965197 112.597481 B(2,1,9) = 1.908743 109.362946 B(2,1,10) = 1.908743 109.362946 B(2,4,5) = 1.917378 109.857655 B(2,4,6) = 1.925915 110.346799 B(2,4,7) = 1.925915 110.346799 B(3,2,4) = 2.121934 121.577866 B(5,4,6) = 1.912393 109.572032 B(5,4,7) = 1.912393 109.572032 B(6,4,7) = 1.869258 107.100577 B(8,1,9) = 1.905038 109.150647 B(8,1,10) = 1.905038 109.150647 B(9,1,10) = 1.868582 107.061868 D(1,2,4,5) = 3.141593 180.000000 D(1,2,4,6) = -1.031183 -59.082449 D(1,2,4,7) = 1.031183 59.082449 D(3,2,1,8) = 3.141593 180.000000 D(3,2,1,9) = -1.020542 -58.472740 D(3,2,1,10) = 1.020542 58.472740 D(3,2,4,5) = 0.000000 0.000000 D(3,2,4,6) = 2.110409 120.917551 D(3,2,4,7) = -2.110409 -120.917551 D(4,2,1,8) = 0.000000 0.000000 D(4,2,1,9) = 2.121051 121.527260 D(4,2,1,10) = -2.121051 -121.527260 Current energy : -193.0521256528 Energy change for the previous step: Projected : -0.0000015742 Actual : -0.0000009235 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 0.00091 Projected energy change by RFO approximation: -0.0000001389 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) = 1.511229 -0.000895 -0.000247 1.510981 2 R(1,8) = 1.088331 -0.000046 -0.000000 1.088331 3 R(1,9) = 1.090767 -0.000139 -0.000023 1.090743 4 R(1,10) = 1.090767 -0.000139 -0.000023 1.090743 5 R(2,3) = 1.236700 0.000738 0.000107 1.236807 6 R(2,4) = 1.505561 -0.000503 -0.000129 1.505432 7 R(4,5) = 1.086483 -0.000149 -0.000023 1.086460 8 R(4,6) = 1.092623 -0.000104 -0.000018 1.092605 9 R(4,7) = 1.092623 -0.000104 -0.000018 1.092605 10 B(1,2,3) = 120.641963 -0.000002 -0.008072 120.633891 11 B(1,2,4) = 117.780171 0.000006 0.025448 117.805619 12 B(2,1,8) = 112.597481 0.000001 0.005702 112.603183 13 B(2,1,9) = 109.362946 0.000001 0.004588 109.367534 14 B(2,1,10) = 109.362946 0.000001 0.004588 109.367534 15 B(2,4,5) = 109.857655 -0.000001 -0.010934 109.846721 16 B(2,4,6) = 110.346799 0.000001 0.008761 110.355560 17 B(2,4,7) = 110.346799 0.000001 0.008761 110.355560 18 B(3,2,4) = 121.577866 -0.000004 -0.017376 121.560490 19 B(5,4,6) = 109.572032 -0.000000 -0.003625 109.568407 20 B(5,4,7) = 109.572032 -0.000000 -0.003625 109.568407 21 B(6,4,7) = 107.100577 -0.000000 0.000886 107.101462 22 B(8,1,9) = 109.150647 -0.000001 -0.004586 109.146061 23 B(8,1,10) = 109.150647 -0.000001 -0.004586 109.146061 24 B(9,1,10) = 107.061868 -0.000001 -0.006357 107.055511 25 D(1,2,4,5) = 180.000000 0.000000 0.000000 180.000000 26 D(1,2,4,6) = -59.082449 -0.000000 -0.005973 -59.088422 27 D(1,2,4,7) = 59.082449 0.000000 0.005973 59.088422 28 D(3,2,1,8) = 180.000000 0.000000 0.000000 180.000000 29 D(3,2,1,9) = -58.472740 0.000000 0.001201 -58.471538 30 D(3,2,1,10) = 58.472740 -0.000000 -0.001201 58.471538 31 D(3,2,4,5) = 0.000000 -0.000000 0.000000 0.000000 32 D(3,2,4,6) = 120.917551 -0.000000 -0.005973 120.911578 33 D(3,2,4,7) = -120.917551 0.000000 0.005973 -120.911578 34 D(4,2,1,8) = 0.000000 -0.000000 0.000000 0.000000 35 D(4,2,1,9) = 121.527260 0.000000 0.001201 121.528462 36 D(4,2,1,10) = -121.527260 -0.000000 -0.001201 -121.528462 --------------------------------------------------------------------------- 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 -193.05212565 -9.23e-07 * 1.09e-04 * 3.16e-05 o 4.68e-04 * 1.51e-04 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 3 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 -193.052097462092 -193.052097462092 0.00536597 0.00098479 0.00597860 0.00200494 ~ 2 -193.052124729323 -0.000027267231 0.00040703 0.00012129 0.00119345 0.00037667 ~ 3 -193.052125652775 -0.000000923452 0.00010859 0.00003165 0.00046770 0.00015097 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -193.0521256527747 Final (previous) structure: Cartesian Geometry (in Angstrom) C -1.3957017592 -0.4478974671 0.0000000000 C 0.0203066598 0.0800542901 0.0000000000 O 0.2391850362 1.2972311787 0.0000000000 C 1.1431548953 -0.9229046919 0.0000000000 H 2.0991463895 -0.4066435979 0.0000000000 H 1.0758405221 -1.5685507786 0.8788822460 H 1.0758405221 -1.5685507786 -0.8788822460 H -1.4365267616 -1.5354625847 0.0000000000 H -1.9225482218 -0.0700393472 0.8771704428 H -1.9225482218 -0.0700393472 -0.8771704428 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: C -1.395701764705 -0.447897468896 0.000000000000 C 0.020306659865 0.080054290412 0.000000000000 O 0.239185037104 1.297231183844 0.000000000000 C 1.143154899748 -0.922904695516 0.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 H 1.075840526310 -1.568550784773 0.878882249439 H 1.075840526310 -1.568550784773 -0.878882249439 H -1.436526767216 -1.535462590696 0.000000000000 H -1.922548229315 -0.070039347489 0.877170446261 H -1.922548229315 -0.070039347489 -0.877170446261 Removing binary optimization data file. Cleaning optimization helper files. Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] OEProp: No title given, name of density matrix used for the following properties is 'SCF alpha density' Mulliken Charges: (a.u.) Center Symbol Alpha Beta Spin Total 1 C 3.30975 3.30975 0.00000 -0.61950 2 C 2.84006 2.84006 -0.00000 0.31989 3 O 4.16817 4.16817 -0.00000 -0.33634 4 C 3.31982 3.31982 0.00000 -0.63963 5 H 0.39081 0.39081 -0.00000 0.21838 6 H 0.39572 0.39572 -0.00000 0.20855 7 H 0.39572 0.39572 -0.00000 0.20855 8 H 0.40479 0.40479 0.00000 0.19041 9 H 0.38758 0.38758 0.00000 0.22485 10 H 0.38758 0.38758 0.00000 0.22485 Total alpha = 16.00000, Total beta = 16.00000, Total charge = -0.00000 Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.395701764705 -0.447897468896 0.000000000000 12.000000000000 C 0.020306659865 0.080054290412 0.000000000000 12.000000000000 O 0.239185037104 1.297231183844 0.000000000000 15.994914619570 C 1.143154899748 -0.922904695516 0.000000000000 12.000000000000 H 2.099146397741 -0.406643599480 0.000000000000 1.007825032230 H 1.075840526310 -1.568550784773 0.878882249439 1.007825032230 H 1.075840526310 -1.568550784773 -0.878882249439 1.007825032230 H -1.436526767216 -1.535462590696 0.000000000000 1.007825032230 H -1.922548229315 -0.070039347489 0.877170446261 1.007825032230 H -1.922548229315 -0.070039347489 -0.877170446261 1.007825032230 Variable Map: ---------------------------------------------------------------------------- "-D ENERGY" => 0.000000000000 "CURRENT DIPOLE X" => -0.682205556212 "CURRENT DIPOLE Y" => -3.074052686072 "CURRENT DIPOLE Z" => 0.000000000000 "CURRENT ENERGY" => -193.052125652775 "CURRENT REFERENCE ENERGY" => -193.052125652775 "DFT FUNCTIONAL TOTAL ENERGY" => -193.052125652775 "DFT TOTAL ENERGY" => -193.052125652775 "DFT VV10 ENERGY" => 0.126792917804 "DFT XC ENERGY" => -18.989540218941 "NUCLEAR REPULSION ENERGY" => 119.000086808206 "ONE-ELECTRON ENERGY" => -496.185502041880 "OPTIMIZATION ITERATIONS" => 3.000000000000 "PCM POLARIZATION ENERGY" => 0.000000000000 "SCF DIPOLE X" => -0.682205556212 "SCF DIPOLE Y" => -3.074052686072 "SCF DIPOLE Z" => 0.000000000000 "SCF ITERATION ENERGY" => -193.052125652775 "SCF ITERATIONS" => 7.000000000000 "SCF TOTAL ENERGY" => -193.052125652775 "TWO-ELECTRON ENERGY" => 202.996036882037 Psi4 stopped on: Tuesday, 23 February 2021 08:35PM Psi4 wall time for execution: 1:41:42.52 *** Psi4 exiting successfully. 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