Scratch directory: /home/crduan/psi4_scr// *** tstart() called on gibraltar-53 *** at Thu Jul 23 09:54:58 2020 => Loading Basis Set <= Name: DEFCVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CO line 508 (ECP: line 1895) file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/lanl2dz.gbs atoms 2, 5, 8, 11, 14 entry O line 130 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9-10, 12-13, 15-16, 18-20 entry H line 15 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-svp.gbs atoms 17 entry N line 110 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 8 Threads, 22888 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 2, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- CO -0.000492000000 0.026902000000 -0.059911000000 58.933194290000 O -0.389608000000 2.025615000000 -0.520048000000 15.994914619570 H 0.208787000000 2.785198000000 -0.411606000000 1.007825032230 H -1.283748000000 2.325190000000 -0.276166000000 1.007825032230 O 2.155884000000 0.144711000000 -0.354509000000 15.994914619570 H 2.603259000000 0.469791000000 -1.155056000000 1.007825032230 H 2.774232000000 0.311510000000 0.377690000000 1.007825032230 O 0.419660000000 -1.963207000000 0.477139000000 15.994914619570 H 1.259678000000 -2.330291000000 0.147877000000 1.007825032230 H -0.227831000000 -2.690504000000 0.466206000000 1.007825032230 O -2.131041000000 -0.021721000000 0.348880000000 15.994914619570 H -2.355881000000 -0.026429000000 1.295669000000 1.007825032230 H -2.901929000000 -0.384024000000 -0.120797000000 1.007825032230 O 0.174792000000 0.324756000000 1.930805000000 15.994914619570 H 0.474247000000 1.124128000000 2.397773000000 1.007825032230 H 0.481618000000 -0.455695000000 2.426696000000 1.007825032230 N -0.272322000000 -0.372713000000 -2.011545000000 14.003074004430 H -1.105611000000 -0.931967000000 -2.210857000000 1.007825032230 H -0.389359000000 0.510091000000 -2.516781000000 1.007825032230 H 0.505799000000 -0.869625000000 -2.453029000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.05388 B = 0.04949 C = 0.04592 [cm^-1] Rotational constants: A = 1615.30314 B = 1483.78810 C = 1376.77292 [MHz] Nuclear repulsion = 542.139624770525415 Charge = 2 Multiplicity = 2 Electrons = 75 Nalpha = 38 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-05 Density threshold = 1.00e-05 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: DEFCVPS Blend: DEF2-SVP + LANL2DZ Number of shells: 83 Number of basis function: 171 Number of Cartesian functions: 179 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEFCVPS Number of shells: 3 Number of ECP primitives: 11 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 99 Spherical Points = 590 Total Points = 1091625 Total Blocks = 7378 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEFCVPS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry CO line 2104 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 5, 8, 11, 14 entry O line 318 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs atoms 3-4, 6-7, 9-10, 12-13, 15-16, 18-20 entry H line 18 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs atoms 17 entry N line 258 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-universal-jkfit.gbs => Loading Basis Set <= Name: LACVPS Role: ORBITAL Keyword: BASIS atoms 1 entry CO line 508 (ECP: line 1895) file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/lanl2dz.gbs atoms 2, 5, 8, 11, 14 entry O line 145 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 3-4, 6-7, 9-10, 12-13, 15-16, 18-20 entry H line 44 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs atoms 17 entry N line 128 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/6-31gs.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! Reading orbitals from file 180, projecting to new basis. Computing basis projection from LACVPS to DEFCVPS ==> Integral Setup <== DFHelper Memory: AOs need 0.212 GiB; user supplied 13.604 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 13930 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 6.7098 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEFCVPS AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 286 Number of basis function: 960 Number of Cartesian functions: 1195 Spherical Harmonics?: true Max angular momentum: 6 Cached 100.0% of DFT collocation blocks in 3.160 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1826578475E-02. Reciprocal condition number of the overlap matrix is 2.0852288173E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 171 171 38 37 37 1 ------------------------------------------------------- Total 171 171 38 37 37 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -283.48668428235101 -2.83487e+02 1.26119e-01 @DF-UKS iter 1: -532.42292845021939 -2.48936e+02 4.56465e-02 DIIS @DF-UKS iter 2: -514.86156532099449 1.75614e+01 4.18399e-02 DIIS @DF-UKS iter 3: -550.93456525013994 -3.60730e+01 2.83763e-02 DIIS @DF-UKS iter 4: -573.32691722919731 -2.23924e+01 2.15482e-02 DIIS @DF-UKS iter 5: -581.14384426893139 -7.81693e+00 1.08406e-02 DIIS @DF-UKS iter 6: -581.26995904931437 -1.26115e-01 1.09152e-02 DIIS @DF-UKS iter 7: -582.84492005855986 -1.57496e+00 3.25925e-03 DIIS @DF-UKS iter 8: -582.88139815753516 -3.64781e-02 3.01322e-03 SOKS, nmicro=5 @DF-UKS iter 9: -582.35352672698082 5.27871e-01 5.67611e-03 SOKS, nmicro=5 Did not take a SOSCF step, using normal convergence methods @DF-UKS iter 10: -577.97230725929990 4.38122e+00 1.14771e-02 DIIS @DF-UKS iter 11: -582.92011978792107 -4.94781e+00 2.38580e-03 DIIS @DF-UKS iter 12: -582.98388128469969 -6.37615e-02 4.79833e-04 SOKS, nmicro=5 @DF-UKS iter 13: -582.98760271189349 -3.72143e-03 9.66367e-05 SOKS, nmicro=5 @DF-UKS iter 14: -582.97578609647940 1.18166e-02 5.08567e-04 SOKS, nmicro=5 @DF-UKS iter 15: -582.98825905951117 -1.24730e-02 1.02349e-04 SOKS, nmicro=5 @DF-UKS iter 16: -582.98917381410092 -9.14755e-04 5.39007e-05 SOKS, nmicro=5 @DF-UKS iter 17: -582.98940127443348 -2.27460e-04 5.08036e-05 SOKS, nmicro=5 @DF-UKS iter 18: -582.98954739862779 -1.46124e-04 3.62684e-05 SOKS, nmicro=5 @DF-UKS iter 19: -582.98966365658748 -1.16258e-04 4.20411e-05 SOKS, nmicro=5 @DF-UKS iter 20: -582.98976091014219 -9.72536e-05 3.04892e-05 SOKS, nmicro=5 @DF-UKS iter 21: -582.98984071805808 -7.98079e-05 3.54139e-05 SOKS, nmicro=5 @DF-UKS iter 22: -582.98990511354509 -6.43955e-05 2.48325e-05 SOKS, nmicro=5 @DF-UKS iter 23: -582.98995535421454 -5.02407e-05 2.84179e-05 SOKS, nmicro=5 @DF-UKS iter 24: -582.98999428628986 -3.89321e-05 1.95504e-05 SOKS, nmicro=5 @DF-UKS iter 25: -582.99002380944262 -2.95232e-05 2.20444e-05 SOKS, nmicro=5 @DF-UKS iter 26: -582.99004627676095 -2.24673e-05 1.50698e-05 SOKS, nmicro=5 @DF-UKS iter 27: -582.99006313713289 -1.68604e-05 1.68015e-05 SOKS, nmicro=5 @DF-UKS iter 28: -582.99007589358530 -1.27565e-05 1.14647e-05 SOKS, nmicro=5 @DF-UKS iter 29: -582.99008544942149 -9.55584e-06 1.27227e-05 SOKS, nmicro=5 @DF-UKS iter 30: -582.99009267725114 -7.22783e-06 8.65305e-06 SOKS, nmicro=conv Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.985758940E-01 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 1.148575894E+00 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -19.493271 2A -19.486265 3A -19.479418 4A -19.478187 5A -19.472481 6A -14.671827 7A -4.108615 8A -2.820508 9A -2.796254 10A -2.787361 11A -1.344096 12A -1.333666 13A -1.329539 14A -1.326784 15A -1.320715 16A -1.192993 17A -0.880273 18A -0.868966 19A -0.864440 20A -0.860454 21A -0.857399 22A -0.812324 23A -0.806806 24A -0.796113 25A -0.769189 26A -0.765945 27A -0.751642 28A -0.740414 29A -0.692849 30A -0.679245 31A -0.670221 32A -0.660641 33A -0.654189 34A -0.645739 35A -0.619961 36A -0.608919 37A -0.597279 38A -0.584511 Alpha Virtual: 39A -0.400332 40A -0.296359 41A -0.269592 42A -0.266100 43A -0.261577 44A -0.212640 45A -0.200847 46A -0.180980 47A -0.171816 48A -0.169301 49A -0.164885 50A -0.157947 51A -0.154647 52A -0.140636 53A -0.099572 54A -0.093063 55A -0.091276 56A -0.076475 57A -0.065956 58A -0.030413 59A -0.011190 60A 0.126424 61A 0.166795 62A 0.183060 63A 0.265825 64A 0.297377 65A 0.306099 66A 0.322084 67A 0.323275 68A 0.336315 69A 0.359729 70A 0.364850 71A 0.372682 72A 0.375183 73A 0.417317 74A 0.425393 75A 0.437547 76A 0.535943 77A 0.552925 78A 0.573006 79A 0.576739 80A 0.613482 81A 0.640672 82A 0.653091 83A 0.665220 84A 0.673923 85A 0.687625 86A 0.713816 87A 0.734757 88A 0.753451 89A 0.755215 90A 0.775076 91A 0.783320 92A 0.793741 93A 0.804594 94A 0.826397 95A 0.858762 96A 0.861064 97A 0.933710 98A 0.942179 99A 0.974731 100A 0.979415 101A 1.000917 102A 1.011005 103A 1.033413 104A 1.043678 105A 1.056433 106A 1.082752 107A 1.093574 108A 1.105360 109A 1.172585 110A 1.221716 111A 1.249790 112A 1.274536 113A 1.301783 114A 1.307640 115A 1.327842 116A 1.385195 117A 1.410151 118A 1.433440 119A 1.487223 120A 1.495056 121A 1.513372 122A 1.519709 123A 1.527805 124A 1.609507 125A 1.613750 126A 1.756473 127A 1.769990 128A 1.785055 129A 1.819718 130A 1.876623 131A 1.881051 132A 1.887182 133A 1.888073 134A 1.896684 135A 1.917819 136A 1.926550 137A 1.933247 138A 1.936407 139A 1.944921 140A 2.155443 141A 2.447663 142A 2.455714 143A 2.530601 144A 2.559486 145A 2.568718 146A 2.582178 147A 2.640695 148A 2.642124 149A 2.646735 150A 2.648817 151A 2.657454 152A 2.667280 153A 2.711611 154A 2.792179 155A 2.803330 156A 2.813471 157A 2.827492 158A 2.840449 159A 3.011288 160A 3.015572 161A 3.167172 162A 3.182618 163A 3.191381 164A 3.195378 165A 3.201704 166A 3.464487 167A 3.473761 168A 3.504210 169A 3.522137 170A 3.550649 171A 3.670347 Beta Occupied: 1A -19.493445 2A -19.485544 3A -19.478724 4A -19.477130 5A -19.471313 6A -14.672339 7A -4.053092 8A -2.771591 9A -2.752209 10A -2.702996 11A -1.344193 12A -1.332825 13A -1.328486 14A -1.325172 15A -1.318947 16A -1.193874 17A -0.880241 18A -0.868523 19A -0.863998 20A -0.859649 21A -0.856470 22A -0.812051 23A -0.806926 24A -0.794249 25A -0.763248 26A -0.749726 27A -0.744658 28A -0.735956 29A -0.691139 30A -0.677967 31A -0.665187 32A -0.653775 33A -0.652152 34A -0.643748 35A -0.594876 36A -0.590348 37A -0.587904 Beta Virtual: 38A -0.367950 39A -0.343252 40A -0.294872 41A -0.269299 42A -0.265978 43A -0.261400 44A -0.209955 45A -0.200204 46A -0.180771 47A -0.171403 48A -0.168953 49A -0.164645 50A -0.157577 51A -0.154518 52A -0.140435 53A -0.098769 54A -0.092941 55A -0.090181 56A -0.074661 57A -0.059544 58A -0.030314 59A -0.010532 60A 0.127914 61A 0.168138 62A 0.182082 63A 0.266719 64A 0.297833 65A 0.306257 66A 0.322265 67A 0.323775 68A 0.336851 69A 0.360134 70A 0.365068 71A 0.373185 72A 0.375284 73A 0.419730 74A 0.426898 75A 0.438953 76A 0.536690 77A 0.553601 78A 0.573094 79A 0.576912 80A 0.622683 81A 0.649039 82A 0.657430 83A 0.666868 84A 0.677321 85A 0.688659 86A 0.716282 87A 0.735419 88A 0.755414 89A 0.756987 90A 0.776632 91A 0.786193 92A 0.794855 93A 0.804846 94A 0.829081 95A 0.859482 96A 0.865187 97A 0.937775 98A 0.944210 99A 0.975412 100A 0.979828 101A 1.001265 102A 1.011301 103A 1.033668 104A 1.044649 105A 1.056574 106A 1.083917 107A 1.094308 108A 1.105361 109A 1.173571 110A 1.221974 111A 1.250103 112A 1.274524 113A 1.301953 114A 1.307596 115A 1.327655 116A 1.385713 117A 1.410436 118A 1.433588 119A 1.487526 120A 1.495368 121A 1.513673 122A 1.519995 123A 1.528411 124A 1.609648 125A 1.613822 126A 1.758090 127A 1.770465 128A 1.789363 129A 1.823400 130A 1.876990 131A 1.881364 132A 1.887809 133A 1.888555 134A 1.897462 135A 1.918098 136A 1.927225 137A 1.933878 138A 1.936662 139A 1.945599 140A 2.154865 141A 2.446810 142A 2.454932 143A 2.530007 144A 2.559753 145A 2.569670 146A 2.583837 147A 2.641715 148A 2.642926 149A 2.648078 150A 2.649205 151A 2.658460 152A 2.669068 153A 2.712919 154A 2.792973 155A 2.804355 156A 2.815002 157A 2.828783 158A 2.842406 159A 3.010794 160A 3.014896 161A 3.168310 162A 3.182949 163A 3.192415 164A 3.196101 165A 3.202099 166A 3.464392 167A 3.474621 168A 3.504939 169A 3.523197 170A 3.551714 171A 3.668521 Final Occupation by Irrep: A DOCC [ 37 ] SOCC [ 1 ] @DF-UKS Final Energy: -582.99009267725114 => Energetics <= Nuclear Repulsion Energy = 542.1396247705254154 One-Electron Energy = -1913.9106397874957111 Two-Electron Energy = 844.7825889825702461 DFT Exchange-Correlation Energy = -56.0016666428509211 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -582.9900926772509138 UHF NO Occupations: HONO-2 : 36 A 1.9998271 HONO-1 : 37 A 1.7761230 HONO-0 : 38 A 1.0000000 LUNO+0 : 39 A 0.2238770 LUNO+1 : 40 A 0.0001729 LUNO+2 : 41 A 0.0001415 LUNO+3 : 42 A 0.0000981 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: -0.0640 Y: 3.3390 Z: -3.9184 Electronic Dipole Moment: [e a0] X: 0.3199 Y: -3.3362 Z: 3.7697 Dipole Moment: [e a0] X: 0.2559 Y: 0.0029 Z: -0.1488 Total: 0.2960 Dipole Moment: [D] X: 0.6505 Y: 0.0073 Z: -0.3781 Total: 0.7525 *** tstop() called on gibraltar-53 at Thu Jul 23 10:01:51 2020 Module time: user time = 3178.15 seconds = 52.97 minutes system time = 103.51 seconds = 1.73 minutes total time = 413 seconds = 6.88 minutes Total time: user time = 3178.15 seconds = 52.97 minutes system time = 103.51 seconds = 1.73 minutes total time = 413 seconds = 6.88 minutes