Scratch directory: /home/crduan/psi4_scr// *** tstart() called on gibraltar-53 *** at Wed Jul 22 22:32:26 2020 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1 entry CO line 740 file /home/crduan/miniconda/envs/mols_py36/share/psi4/basis/def2-svp.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 --------------------------------------------------------- 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 = 686.250990132960737 Charge = 2 Multiplicity = 2 Electrons = 85 Nalpha = 43 Nbeta = 42 ==> 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: DEF2-SVP Blend: DEF2-SVP Number of shells: 86 Number of basis function: 180 Number of Cartesian functions: 191 Spherical Harmonics?: true Max angular momentum: 3 ==> 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 = 1090810 Total Blocks = 7370 Max Points = 256 Max Functions = 175 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-SVP 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 DEF2-SVP ==> Integral Setup <== DFHelper Memory: AOs need 0.236 GiB; user supplied 13.672 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]: 13999 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 5.9815 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-SVP 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 3.092 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2150947299E-02. Reciprocal condition number of the overlap matrix is 2.1759337780E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 180 180 38 37 37 1 ------------------------------------------------------- Total 180 180 38 37 37 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -521.25865582704637 -5.21259e+02 2.13056e-01 @DF-UKS iter 1: -1575.17448667370945 -1.05392e+03 5.68407e-02 DIIS @DF-UKS iter 2: -1585.06141189584878 -9.88693e+00 5.29373e-02 DIIS @DF-UKS iter 3: -1734.22837699023194 -1.49167e+02 4.58894e-02 DIIS @DF-UKS iter 4: -1778.37348175862826 -4.41451e+01 2.77593e-02 DIIS @DF-UKS iter 5: -1749.25639111355304 2.91171e+01 4.18573e-02 DIIS @DF-UKS iter 6: -1789.52454922740253 -4.02682e+01 2.46890e-02 DIIS @DF-UKS iter 7: -1786.53965291550730 2.98490e+00 2.27584e-02 DIIS @DF-UKS iter 8: -1790.92788664914542 -4.38823e+00 2.02416e-02 DIIS @DF-UKS iter 9: -1794.48316532043600 -3.55528e+00 1.77553e-02 DIIS @DF-UKS iter 10: -1794.82688520959891 -3.43720e-01 1.81114e-02 DIIS @DF-UKS iter 11: -1793.42401085617485 1.40287e+00 1.64828e-02 DIIS @DF-UKS iter 12: -1792.24987702465251 1.17413e+00 2.05710e-02 DIIS @DF-UKS iter 13: -1794.85851240384181 -2.60864e+00 1.88271e-02 DIIS @DF-UKS iter 14: -1799.43166530254211 -4.57315e+00 1.23249e-02 DIIS @DF-UKS iter 15: -1800.05503301177532 -6.23368e-01 1.22463e-02 DIIS @DF-UKS iter 16: -1797.88110889245627 2.17392e+00 1.67403e-02 DIIS @DF-UKS iter 17: -1801.46457590428190 -3.58347e+00 9.98236e-03 DIIS @DF-UKS iter 18: -1800.74859363283849 7.15982e-01 1.11250e-02 SOKS, nmicro=5 @DF-UKS iter 19: -1793.24431563069857 7.50428e+00 1.40678e-02 DIIS @DF-UKS iter 20: -1800.48278989942673 -7.23847e+00 1.18289e-02 DIIS @DF-UKS iter 21: -1799.27143250584322 1.21136e+00 1.42146e-02 DIIS @DF-UKS iter 22: -1800.08008207962484 -8.08650e-01 1.27278e-02 DIIS @DF-UKS iter 23: -1799.78291381010104 2.97168e-01 1.22665e-02 DIIS @DF-UKS iter 24: -1793.64101716309733 6.14190e+00 2.18985e-02 DIIS @DF-UKS iter 25: -1801.92041356566824 -8.27940e+00 9.85658e-03 DIIS Did not take a SOSCF step, using normal convergence methods @DF-UKS iter 26: -1801.77850608126573 1.41907e-01 1.06779e-02 DIIS @DF-UKS iter 27: -1793.97221661429467 7.80629e+00 1.65740e-02 DIIS @DF-UKS iter 28: -1803.27802590642796 -9.30581e+00 4.81773e-03 DIIS Did not take a SOSCF step, using normal convergence methods @DF-UKS iter 29: -1794.46716237894043 8.81086e+00 1.57225e-02 DIIS @DF-UKS iter 30: -1802.70649442081913 -8.23933e+00 7.49865e-03 DIIS Did not take a SOSCF step, using normal convergence methods @DF-UKS iter 31: -1799.81785820855794 2.88864e+00 1.17106e-02 DIIS @DF-UKS iter 32: -1803.61060140655491 -3.79274e+00 3.27876e-03 DIIS @DF-UKS iter 33: -1803.78969241813229 -1.79091e-01 1.50261e-03 SOKS, nmicro=5 @DF-UKS iter 34: -1802.77351190622585 1.01618e+00 7.66499e-03 SOKS, nmicro=5 @DF-UKS iter 35: -1799.77612015063733 2.99739e+00 1.11919e-02 SOKS, nmicro=5 @DF-UKS iter 36: -1791.83753949947823 7.93858e+00 2.12783e-02 DIIS @DF-UKS iter 37: -1803.71417757086601 -1.18766e+01 2.46853e-03 DIIS @DF-UKS iter 38: -1803.80239067854200 -8.82131e-02 1.48182e-03 SOKS, nmicro=5 @DF-UKS iter 39: -1803.81789690082223 -1.55062e-02 6.73395e-04 SOKS, nmicro=5 @DF-UKS iter 40: -1803.83593000761812 -1.80331e-02 7.28336e-04 SOKS, nmicro=5 @DF-UKS iter 41: -1803.85520308292871 -1.92731e-02 8.25557e-04 SOKS, nmicro=5 @DF-UKS iter 42: -1803.86912868939407 -1.39256e-02 3.60456e-04 SOKS, nmicro=5 @DF-UKS iter 43: -1803.87452269089363 -5.39400e-03 3.04431e-04 SOKS, nmicro=5 @DF-UKS iter 44: -1803.87690294890126 -2.38026e-03 2.24780e-04 SOKS, nmicro=5 @DF-UKS iter 45: -1803.87828938904613 -1.38644e-03 1.34108e-04 SOKS, nmicro=5 @DF-UKS iter 46: -1803.87920225962080 -9.12871e-04 1.39185e-04 SOKS, nmicro=5 @DF-UKS iter 47: -1803.87978142508018 -5.79165e-04 7.53279e-05 SOKS, nmicro=5 @DF-UKS iter 48: -1803.88015789245947 -3.76467e-04 9.10201e-05 SOKS, nmicro=5 @DF-UKS iter 49: -1803.88041085524583 -2.52963e-04 5.72974e-05 SOKS, nmicro=5 @DF-UKS iter 50: -1803.88069637099989 -2.85516e-04 8.59745e-05 SOKS, nmicro=5 @DF-UKS iter 51: -1803.88086815029237 -1.71779e-04 5.19221e-05 SOKS, nmicro=5 @DF-UKS iter 52: -1803.88111378812164 -2.45638e-04 8.10859e-05 SOKS, nmicro=5 @DF-UKS iter 53: -1803.88129581358544 -1.82025e-04 4.47196e-05 SOKS, nmicro=5 @DF-UKS iter 54: -1803.88161499347825 -3.19180e-04 1.06431e-04 SOKS, nmicro=5 @DF-UKS iter 55: -1803.88189881066683 -2.83817e-04 5.38020e-05 SOKS, nmicro=5 @DF-UKS iter 56: -1803.88209404969075 -1.95239e-04 6.99535e-05 SOKS, nmicro=5 @DF-UKS iter 57: -1803.88225232537934 -1.58276e-04 4.91268e-05 SOKS, nmicro=5 @DF-UKS iter 58: -1803.88239648863691 -1.44163e-04 6.66881e-05 SOKS, nmicro=5 @DF-UKS iter 59: -1803.88252466587801 -1.28177e-04 4.77754e-05 SOKS, nmicro=5 @DF-UKS iter 60: -1803.88265654519273 -1.31879e-04 6.71282e-05 SOKS, nmicro=5 @DF-UKS iter 61: -1803.88278557960030 -1.29034e-04 4.05954e-05 SOKS, nmicro=5 @DF-UKS iter 62: -1803.88291737065038 -1.31791e-04 6.29629e-05 SOKS, nmicro=5 @DF-UKS iter 63: -1803.88303109419849 -1.13724e-04 3.86250e-05 SOKS, nmicro=5 @DF-UKS iter 64: -1803.88314071249715 -1.09618e-04 5.51370e-05 SOKS, nmicro=5 @DF-UKS iter 65: -1803.88323714814533 -9.64356e-05 3.47653e-05 SOKS, nmicro=5 @DF-UKS iter 66: -1803.88334414957626 -1.07001e-04 5.70367e-05 SOKS, nmicro=5 @DF-UKS iter 67: -1803.88342999120459 -8.58416e-05 3.07291e-05 SOKS, nmicro=5 @DF-UKS iter 68: -1803.88365790102671 -2.27910e-04 8.16282e-05 SOKS, nmicro=5 @DF-UKS iter 69: -1803.88376908256078 -1.11182e-04 1.69956e-05 SOKS, nmicro=5 @DF-UKS iter 70: -1803.88388721191086 -1.18129e-04 5.22479e-05 SOKS, nmicro=5 @DF-UKS iter 71: -1803.88393342256995 -4.62107e-05 2.09376e-05 SOKS, nmicro=5 @DF-UKS iter 72: -1803.88397969341713 -4.62708e-05 3.32125e-05 SOKS, nmicro=5 @DF-UKS iter 73: -1803.88400017382446 -2.04804e-05 1.44171e-05 SOKS, nmicro=5 @DF-UKS iter 74: -1803.88402641306857 -2.62392e-05 2.60576e-05 SOKS, nmicro=5 @DF-UKS iter 75: -1803.88403836817952 -1.19551e-05 8.95855e-06 SOKS, nmicro=5 @DF-UKS iter 76: -1803.88404756850605 -9.20033e-06 1.98342e-05 SOKS, nmicro=5 @DF-UKS iter 77: -1803.88405461301363 -7.04451e-06 8.08372e-06 SOKS, nmicro=conv Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 3.859726481E+00 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 4.609726481E+00 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -280.229381 2A -35.569482 3A -31.227805 4A -31.218826 5A -31.211680 6A -21.823238 7A -21.781411 8A -21.777017 9A -21.738084 10A -21.724681 11A -16.887449 12A -6.454804 13A -5.152698 14A -5.135348 15A -5.121740 16A -3.526723 17A -3.515823 18A -3.504316 19A -3.479568 20A -3.409908 21A -3.272145 22A -3.021612 23A -3.014109 24A -3.012320 25A -3.003248 26A -2.999066 27A -2.983669 28A -2.970759 29A -2.968374 30A -2.960643 31A -2.943749 32A -2.937770 33A -2.932294 34A -2.925158 35A -2.897248 36A -2.878303 37A -2.858227 38A -2.832935 Alpha Virtual: 39A -2.792418 40A -2.780033 41A -2.756031 42A -2.745994 43A -2.665950 44A -2.603724 45A -2.332615 46A -2.229232 47A -2.198588 48A -2.149737 49A -1.992084 50A -1.979904 51A -1.969442 52A -1.960260 53A -1.956465 54A -1.948715 55A -1.942190 56A -1.933213 57A -1.929207 58A -1.921334 59A -1.909606 60A -1.895423 61A -1.876036 62A -1.859610 63A -1.827396 64A -1.798962 65A -1.631290 66A -1.583588 67A -1.551535 68A -1.545054 69A -1.533678 70A -1.532408 71A -1.482174 72A -1.470143 73A -1.443847 74A -1.442163 75A -1.415297 76A -1.410266 77A -1.401332 78A -1.396881 79A -1.378243 80A -1.375380 81A -1.364627 82A -1.352887 83A -1.338371 84A -1.324912 85A -1.297894 86A -1.263892 87A -1.254714 88A -1.227064 89A -1.224527 90A -1.213750 91A -1.183891 92A -1.173847 93A -1.141606 94A -1.132918 95A -1.113490 96A -1.103424 97A -1.086991 98A -1.060323 99A -1.036031 100A -1.020296 101A -1.006492 102A -1.005824 103A -0.980150 104A -0.966120 105A -0.950652 106A -0.931570 107A -0.909959 108A -0.908757 109A -0.902282 110A -0.877285 111A -0.871892 112A -0.758791 113A -0.716317 114A -0.688094 115A -0.674140 116A -0.655694 117A -0.632158 118A -0.512310 119A -0.481610 120A -0.456949 121A -0.411220 122A -0.385577 123A -0.376702 124A -0.369062 125A -0.360291 126A -0.328606 127A -0.300358 128A -0.289361 129A -0.223315 130A -0.197977 131A -0.193253 132A -0.112701 133A -0.078888 134A -0.072707 135A -0.067351 136A -0.059761 137A -0.055024 138A -0.038928 139A -0.029674 140A -0.025507 141A -0.016636 142A 0.015673 143A 0.193189 144A 0.385255 145A 0.394641 146A 0.406064 147A 0.431078 148A 0.438543 149A 0.473430 150A 0.482021 151A 0.500513 152A 0.507363 153A 0.523333 154A 0.532962 155A 0.573731 156A 0.577159 157A 0.694704 158A 0.696754 159A 0.709030 160A 0.735317 161A 0.756208 162A 0.947128 163A 0.960137 164A 1.069008 165A 1.096721 166A 1.103535 167A 1.135147 168A 1.175057 169A 1.353658 170A 1.379350 171A 1.388639 172A 1.431411 173A 1.437129 174A 2.149421 175A 2.150415 176A 2.156461 177A 2.171967 178A 2.192528 179A 2.209683 180A 2.230567 Beta Occupied: 1A -280.228900 2A -35.519651 3A -31.182551 4A -31.178438 5A -31.174496 6A -21.812962 7A -21.769804 8A -21.764852 9A -21.760894 10A -21.716998 11A -16.919055 12A -6.338922 13A -5.018897 14A -5.013140 15A -5.010190 16A -3.529320 17A -3.501261 18A -3.476618 19A -3.465321 20A -3.428237 21A -3.382868 22A -3.007143 23A -3.000643 24A -2.995739 25A -2.988877 26A -2.987064 27A -2.976938 28A -2.967710 29A -2.964656 30A -2.952797 31A -2.941772 32A -2.937184 33A -2.914522 34A -2.906525 35A -2.894190 36A -2.888014 37A -2.881505 Beta Virtual: 38A -2.717966 39A -2.692778 40A -2.675737 41A -2.662300 42A -2.656761 43A -2.655896 44A -2.619185 45A -2.337366 46A -2.232490 47A -2.191958 48A -2.154197 49A -2.031085 50A -2.002167 51A -1.998337 52A -1.974571 53A -1.969307 54A -1.957237 55A -1.950615 56A -1.938175 57A -1.932304 58A -1.920306 59A -1.905755 60A -1.899278 61A -1.890122 62A -1.861787 63A -1.810698 64A -1.787512 65A -1.632929 66A -1.589003 67A -1.551246 68A -1.550209 69A -1.536480 70A -1.526942 71A -1.512186 72A -1.466036 73A -1.451622 74A -1.433121 75A -1.415520 76A -1.409566 77A -1.405377 78A -1.395574 79A -1.382964 80A -1.365755 81A -1.358653 82A -1.345565 83A -1.324239 84A -1.313044 85A -1.303098 86A -1.269764 87A -1.257911 88A -1.249457 89A -1.230264 90A -1.217342 91A -1.190327 92A -1.177290 93A -1.145893 94A -1.129535 95A -1.121358 96A -1.108000 97A -1.077052 98A -1.070367 99A -1.047894 100A -1.028563 101A -1.010256 102A -0.998697 103A -0.979773 104A -0.974577 105A -0.950930 106A -0.932461 107A -0.905518 108A -0.904537 109A -0.899693 110A -0.891974 111A -0.871264 112A -0.760055 113A -0.706079 114A -0.680211 115A -0.678445 116A -0.666988 117A -0.655552 118A -0.522094 119A -0.487379 120A -0.458121 121A -0.421763 122A -0.393368 123A -0.383175 124A -0.377567 125A -0.363828 126A -0.346764 127A -0.307306 128A -0.305315 129A -0.265864 130A -0.229721 131A -0.211562 132A -0.111935 133A -0.071716 134A -0.069528 135A -0.060826 136A -0.054619 137A -0.049938 138A -0.039128 139A -0.028550 140A -0.024873 141A -0.012600 142A 0.008772 143A 0.138304 144A 0.318691 145A 0.335117 146A 0.405071 147A 0.434724 148A 0.464351 149A 0.474627 150A 0.493366 151A 0.496694 152A 0.510886 153A 0.534722 154A 0.543706 155A 0.558971 156A 0.575131 157A 0.689284 158A 0.705450 159A 0.708618 160A 0.724585 161A 0.756319 162A 0.882598 163A 0.904861 164A 1.083549 165A 1.096530 166A 1.123738 167A 1.134332 168A 1.179641 169A 1.361938 170A 1.381999 171A 1.392219 172A 1.401315 173A 1.449006 174A 2.231385 175A 2.238774 176A 2.254209 177A 2.262815 178A 2.278154 179A 2.287311 180A 2.337931 Final Occupation by Irrep: A DOCC [ 37 ] SOCC [ 1 ] @DF-UKS Final Energy: -1803.88405461301363 => Energetics <= Nuclear Repulsion Energy = 686.2509901329607374 One-Electron Energy = -3665.2109141346263641 Two-Electron Energy = 1263.3030032773676794 DFT Exchange-Correlation Energy = -88.2271338887160113 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -1803.8840546130138591 UHF NO Occupations: HONO-2 : 36 A 1.1635970 HONO-1 : 37 A 1.0577698 HONO-0 : 38 A 1.0000000 LUNO+0 : 39 A 0.9422302 LUNO+1 : 40 A 0.8364030 LUNO+2 : 41 A 0.5268676 LUNO+3 : 42 A 0.3479120 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: -0.0733 Y: 3.8474 Z: -5.0506 Electronic Dipole Moment: [e a0] X: 0.4355 Y: -3.4479 Z: 3.0880 Dipole Moment: [e a0] X: 0.3622 Y: 0.3996 Z: -1.9626 Total: 2.0354 Dipole Moment: [D] X: 0.9205 Y: 1.0156 Z: -4.9885 Total: 5.1734 *** tstop() called on gibraltar-53 at Wed Jul 22 22:48:58 2020 Module time: user time = 7579.57 seconds = 126.33 minutes system time = 317.66 seconds = 5.29 minutes total time = 992 seconds = 16.53 minutes Total time: user time = 7579.57 seconds = 126.33 minutes system time = 317.66 seconds = 5.29 minutes total time = 992 seconds = 16.53 minutes