----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 27 October 2024 08:55PM Process ID: 158788 Host: nia0064.scinet.local PSIDATADIR: /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4 Memory: 500.0 MiB Threads: 40 ==> Input File <== -------------------------------------------------------------------------- molecule XODDAW_CO { 0 1 W 0.16059113943356 -0.66441373258422 -0.11007657321994 O -2.14433178507233 1.43162101670337 -0.50643190176558 C -1.32324278784201 0.63909120656792 -0.41343728749727 C 1.16968248722298 0.76101249634859 0.77258609085516 O 1.77221569724787 1.58750917599359 1.29502155658290 O 2.30783326730333 -2.76165395476271 0.78556326286246 C 1.57968946436871 -1.98321498480358 0.37210377773316 O 1.57600902063966 0.09913922564104 -2.81522893702922 C 1.03065429216412 -0.16800252917956 -1.84418845844597 O -1.02234046499408 -2.69717142578570 5.01561076615712 C -0.70728604996269 -1.45867544006697 1.63211372793371 C -0.38121283300239 -1.40391238307553 2.98652741959592 H 0.32199869126784 -0.68263192183230 3.36776915842020 C -1.04816675277180 -2.36511938576026 3.73522095190020 C -1.92041396133363 -3.12030355423690 2.86143741785759 C -1.73523754574351 -2.56858512635102 1.47510771401182 C -3.07558604848638 -2.04803444575753 1.03036649487032 H -3.12465172361639 -0.99892628048618 0.76478981695488 C -4.16559600056776 -2.81493749010151 0.90505445820092 H -5.04817687541093 -2.37098455639419 0.45954147156329 C -4.32518359886926 -4.17439279648361 1.33382909796206 H -5.11715252411048 -4.72779091372603 0.84553146767242 C -3.70793939101611 -4.75424610895818 2.39079745916978 H -4.04026299252466 -5.73775734675746 2.69799521789600 C -2.74938444307915 -4.12329605636856 3.23380975197526 H -2.68512322528668 -4.47270414016731 4.25703483198577 C -1.17085483987165 -3.50359012502839 0.42240161071510 C -0.80626302996401 -2.92591450448631 -0.79671168224551 H -1.07663227148433 -1.85966719895806 -1.01158523780646 C -0.23724742990082 -3.68911858235414 -1.79879904354027 H 0.02801023863083 -3.20738922869697 -2.72987446714385 C 0.00384529069369 -5.05179356312076 -1.62211383907470 C -0.35617862355183 -5.61057407427715 -0.40370010458563 H -0.18345297937172 -6.65630973335327 -0.20926129338797 C -0.93184060698449 -4.85264110972679 0.60615419313440 H -1.17456787315187 -5.32441332943262 1.54551508491348 C 0.67222415820373 -5.83938775644819 -2.73663050436736 C -0.17091699343063 -5.72959432180732 -4.01466510574776 H -0.25194296978559 -4.70047693753954 -4.35289053549520 H -1.17440137942879 -6.11198760298957 -3.83837514889431 H 0.28489191761270 -6.31194885397588 -4.81238648917969 C 0.83010449755670 -7.32345697680759 -2.39548906070474 H 1.46282536682089 -7.45959134815051 -1.52165446861708 H 1.29912583078386 -7.83872359678702 -3.23111490061840 H -0.13653512462586 -7.78807083769850 -2.21377143474225 C 2.06849067740541 -5.24794262048373 -2.97871918973049 H 2.66005921757269 -5.29570939857115 -2.06671000173112 H 2.01109339280060 -4.20857326957815 -3.29053407144269 H 2.58390950308267 -5.80901316574382 -3.75515264042939 C -0.20126339800365 -2.04470738213293 6.00315819114244 C -0.57754448788481 -0.57177894404117 6.17389777079460 H -1.64587111478156 -0.49950857368468 6.39288348822146 H -0.38731568374920 -0.01314472205067 5.25767956969279 C -0.51950576892633 -2.79218419489713 7.30312025732024 H -1.58916806967228 -2.71381194206507 7.50691219118654 H -0.27951060165553 -3.84938557937189 7.17449155140913 C 1.29066264113260 -2.19472395228693 5.69929223000879 H 1.55095511694939 -1.69741245299600 4.76526040228173 H 1.52773343450168 -3.25572165445836 5.58799624122540 C 1.78093482424244 -2.32730860249220 8.14762842015361 H 2.05166053584961 -3.38091051651895 8.05089628151385 H 2.36633393276973 -1.90498594174748 8.96659371546258 C 0.28975522364476 -2.19632404777972 8.45333668690912 H 0.05402386792252 -2.73776207525656 9.37563632552814 C -0.07054326202245 -0.72075483087979 8.61768783884680 H 0.50221154789999 -0.28805272490240 9.44015169343834 H -1.13105801552776 -0.61954866990336 8.85825391759318 C 0.24337479943890 0.02134215387921 7.31970589135904 H -0.01595144059795 1.07947132793751 7.43034588973365 C 1.73241178678447 -0.10911364199210 6.99984417287006 H 2.32302274511087 0.33603982174766 7.80277479155937 H 1.96438856681099 0.42793595432231 6.07770700132222 C 2.09501141548397 -1.58641925192273 6.84902133621593 H 3.16217990871415 -1.67972200806168 6.62220708073181 } set { basis def2-SVPD } energy('wb97mv') -------------------------------------------------------------------------- Scratch directory: /tmp/ *** tstart() called on nia0064.scinet.local *** at Sun Oct 27 20:55:36 2024 => Loading Basis Set <= Name: DEF2-SVPD Role: ORBITAL Keyword: BASIS atoms 1 entry W line 2119 (ECP: line 3200) file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-svpd.gbs atoms 2, 5-6, 8, 10 entry O line 149 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-svpd.gbs atoms 3-4, 7, 9, 11-12, 14-17, 19, 21, 23, 25, 27-28, 30, 32-33, 35, 37-38, 42, 46, 50-51, 54, 57, 60, 63, 65, 68, 70, 73 entry C line 101 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-svpd.gbs atoms 13, 18, 20, 22, 24, 26, 29, 31, 34, 36, 39-41, 43-45, 47-49, 52-53, 55-56, 58-59, 61-62, 64, 66-67, 69, 71-72, 74 entry H line 14 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-svpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 40 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- W 0.328118623956 1.317255612076 -1.592510395360 183.950930920000 O -1.976804300550 3.413290361364 -1.988865723906 15.994914619570 C -1.155715303320 2.620760551228 -1.895871109637 12.000000000000 C 1.337209971745 2.742681841009 -0.709847731285 12.000000000000 O 1.939743181770 3.569178520654 -0.187412265557 15.994914619570 O 2.475360751826 -0.779984610102 -0.696870559278 15.994914619570 C 1.747216948891 -0.001545640143 -1.110330044407 12.000000000000 O 1.743536505162 2.080808570302 -4.297662759169 15.994914619570 C 1.198181776686 1.813666815481 -3.326622280586 12.000000000000 O -0.854812980472 -0.715502081125 3.533176944017 15.994914619570 C -0.539758565440 0.522993904594 0.149679905794 12.000000000000 C -0.213685348480 0.577756961585 1.504093597456 12.000000000000 H 0.489526175790 1.299037422828 1.885335336280 1.007825032230 C -0.880639268250 -0.383450041100 2.252787129760 12.000000000000 C -1.752886476811 -1.138634209576 1.379003595718 12.000000000000 C -1.567710061221 -0.586915781690 -0.007326108128 12.000000000000 C -2.908058563964 -0.066365101097 -0.452067327270 12.000000000000 H -2.957124239094 0.982743064174 -0.717644005185 1.007825032230 C -3.998068516046 -0.833268145441 -0.577379363939 12.000000000000 H -4.880649390889 -0.389315211734 -1.022892350577 1.007825032230 C -4.157656114347 -2.192723451823 -0.148604724178 12.000000000000 H -4.949625039588 -2.746121569065 -0.636902354468 1.007825032230 C -3.540411906494 -2.772576764298 0.908363637030 12.000000000000 H -3.872735508002 -3.756088002097 1.215561395756 1.007825032230 C -2.581856958557 -2.141626711708 1.751375929835 12.000000000000 H -2.517595740764 -2.491034795507 2.774601009846 1.007825032230 C -1.003327355349 -1.521920780368 -1.060032211425 12.000000000000 C -0.638735545442 -0.944245159826 -2.279145504386 12.000000000000 H -0.909104786962 0.122002145702 -2.494019059947 1.007825032230 C -0.069719945379 -1.707449237694 -3.281232865680 12.000000000000 H 0.195537723153 -1.225719884036 -4.212308289284 1.007825032230 C 0.171372775216 -3.070124218460 -3.104547661215 12.000000000000 C -0.188651139030 -3.628904729617 -1.886133926726 12.000000000000 H -0.015925494850 -4.674640388693 -1.691695115528 1.007825032230 C -0.764313122462 -2.870971765066 -0.876279629006 12.000000000000 H -1.007040388630 -3.342743984772 0.063081262773 1.007825032230 C 0.839751642726 -3.857718411788 -4.219064326507 12.000000000000 C -0.003389508908 -3.747924977147 -5.497098927888 12.000000000000 H -0.084415485263 -2.718807592879 -5.835324357635 1.007825032230 H -1.006873894907 -4.130318258329 -5.320808971034 1.007825032230 H 0.452419402135 -4.330279509315 -6.294820311320 1.007825032230 C 0.997631982079 -5.341787632147 -3.877922882845 12.000000000000 H 1.630352851343 -5.477922003490 -3.004088290757 1.007825032230 H 1.466653315306 -5.857054252126 -4.713548722758 1.007825032230 H 0.030992359896 -5.806401493038 -3.696205256882 1.007825032230 C 2.236018161928 -3.266273275823 -4.461153011871 12.000000000000 H 2.827586702095 -3.314040053911 -3.549143823871 1.007825032230 H 2.178620877323 -2.226903924918 -4.772967893583 1.007825032230 H 2.751436987605 -3.827343821083 -5.237586462569 1.007825032230 C -0.033735913481 -0.063038037472 4.520724369002 12.000000000000 C -0.410017003363 1.409890400619 4.691463948655 12.000000000000 H -1.478343630259 1.482160770976 4.910449666081 1.007825032230 H -0.219788199227 1.968524622610 3.775245747553 1.007825032230 C -0.351978284404 -0.810514850237 5.820686435180 12.000000000000 H -1.421640585150 -0.732142597405 6.024478369046 1.007825032230 H -0.111983117133 -1.867716234711 5.692057729269 1.007825032230 C 1.458190125655 -0.213054607626 4.216858407869 12.000000000000 H 1.718482601472 0.284256891665 3.282826580142 1.007825032230 H 1.695260919024 -1.274052309798 4.105562419085 1.007825032230 C 1.948462308765 -0.345639257832 6.665194598014 12.000000000000 H 2.219188020372 -1.399241171858 6.568462459374 1.007825032230 H 2.533861417292 0.076683402913 7.484159893322 1.007825032230 C 0.457282708167 -0.214654703119 6.970902864769 12.000000000000 H 0.221551352445 -0.756092730596 7.893202503388 1.007825032230 C 0.096984222500 1.260914513781 7.135254016707 12.000000000000 H 0.669739032422 1.693616619758 7.957717871298 1.007825032230 H -0.963530531006 1.362120674757 7.375820095453 1.007825032230 C 0.410902283961 2.003011498540 5.837272069219 12.000000000000 H 0.151576043924 3.061140672598 5.947912067594 1.007825032230 C 1.899939271307 1.872555702668 5.517410350730 12.000000000000 H 2.490550229633 2.317709166408 6.320340969419 1.007825032230 H 2.131916051333 2.409605298983 4.595273179182 1.007825032230 C 2.262538900006 0.395250092738 5.366587514076 12.000000000000 H 3.329707393236 0.301947336599 5.139773258592 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00382 B = 0.00183 C = 0.00159 [cm^-1] Rotational constants: A = 114.37566 B = 54.97371 C = 47.60186 [MHz] Nuclear repulsion = 4840.422584739173544 Charge = 0 Multiplicity = 1 Electrons = 292 Nalpha = 146 Nbeta = 146 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-SVPD Blend: DEF2-SVPD Number of shells: 466 Number of basis functions: 1102 Number of Cartesian functions: 1185 Spherical Harmonics?: true Max angular momentum: 3 Core potential: DEF2-SVPD Number of shells: 4 Number of ECP primitives: 10 Number of ECP core electrons: 60 Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.1.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: WB97M-V <= wB97M-V Hyb-GGA Exchange-Correlation Functional N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) (10.1063/1.4952647) 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 => LibXC Density Thresholds <== XC_HYB_MGGA_XC_WB97M_V: 1.00E-13 => VV10 Non-Local Parameters <= VV10 B = 6.0000E+00 VV10 C = 1.0000E-02 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1488851 Total Blocks = 10289 Max Points = 256 Max Functions = 779 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (DEF2-SVPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry W line 7916 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-universal-jkfit.gbs atoms 2, 5-6, 8, 10 entry O line 318 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-universal-jkfit.gbs atoms 3-4, 7, 9, 11-12, 14-17, 19, 21, 23, 25, 27-28, 30, 32-33, 35, 37-38, 42, 46, 50-51, 54, 57, 60, 63, 65, 68, 70, 73 entry C line 198 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-universal-jkfit.gbs atoms 13, 18, 20, 22, 24, 26, 29, 31, 34, 36, 39-41, 43-45, 47-49, 52-53, 55-56, 58-59, 61-62, 64, 66-67, 69, 71-72, 74 entry H line 18 file /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx512/MPI/intel2020/openmpi4/psi4/1.5/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: Yes Omega: 3.000E-01 OpenMP threads: 40 Integrals threads: 40 Memory [MiB]: 337 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-SVPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 1224 Number of basis functions: 3774 Number of Cartesian functions: 4512 Spherical Harmonics?: true Max angular momentum: 6 Cached 0.1% of DFT collocation blocks in 0.027 [GiB]. Minimum eigenvalue in the overlap matrix is 1.7899445268E-06. Reciprocal condition number of the overlap matrix is 1.0210712465E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1102 1102 ------------------------- Total 1102 1102 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -1757.08282934246540 -1.75708e+03 0.00000e+00 @DF-RKS iter 1: -1905.54724228132773 -1.48464e+02 1.72795e-03 DIIS @DF-RKS iter 2: -1840.99210992340477 6.45551e+01 9.32183e-03 DIIS @DF-RKS iter 3: -1906.86456210147776 -6.58725e+01 1.12896e-03 DIIS @DF-RKS iter 4: -1905.43782761383159 1.42673e+00 1.41857e-03 DIIS @DF-RKS iter 5: -1907.14387073606690 -1.70604e+00 7.92111e-04 DIIS @DF-RKS iter 6: -1907.59623588246905 -4.52365e-01 3.02615e-04 DIIS @DF-RKS iter 7: -1907.65609799190906 -5.98621e-02 1.81589e-04 DIIS @DF-RKS iter 8: -1907.68117150869693 -2.50735e-02 9.28408e-05 DIIS @DF-RKS iter 9: -1907.69392754935552 -1.27560e-02 3.66317e-05 DIIS @DF-RKS iter 10: -1907.69826762971411 -4.34008e-03 3.47514e-05 DIIS @DF-RKS iter 11: -1907.69946302303788 -1.19539e-03 3.33364e-05 DIIS @DF-RKS iter 12: -1907.70069366383132 -1.23064e-03 2.91722e-05 DIIS @DF-RKS iter 13: -1907.70192496526352 -1.23130e-03 1.98540e-05 DIIS @DF-RKS iter 14: -1907.70281339133498 -8.88426e-04 7.21430e-06 DIIS @DF-RKS iter 15: -1907.70312104075879 -3.07649e-04 4.69758e-06 DIIS @DF-RKS iter 16: -1907.70322082777989 -9.97870e-05 3.88449e-06 DIIS @DF-RKS iter 17: -1907.70326147746437 -4.06497e-05 2.70179e-06 DIIS @DF-RKS iter 18: -1907.70329555696367 -3.40795e-05 1.45785e-06 DIIS @DF-RKS iter 19: -1907.70330947615298 -1.39192e-05 1.02536e-06 DIIS @DF-RKS iter 20: -1907.70331574636748 -6.27021e-06 7.48315e-07 DIIS @DF-RKS iter 21: -1907.70331777531715 -2.02895e-06 4.16886e-07 DIIS @DF-RKS iter 22: -1907.70331933362831 -1.55831e-06 2.68930e-07 DIIS @DF-RKS iter 23: -1907.70331995425590 -6.20628e-07 1.73163e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 291.9981149169 ; deviation = -1.885e-03 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -32.373525 2A -26.248358 3A -19.611801 4A -19.597610 5A -19.572031 6A -19.558377 7A -19.554621 8A -12.216261 9A -10.657978 10A -10.646390 11A -10.622828 12A -10.616019 13A -10.614649 14A -10.614084 15A -10.610921 16A -10.610297 17A -10.600033 18A -10.597543 19A -10.588932 20A -10.586935 21A -10.584362 22A -10.575257 23A -10.574557 24A -10.574038 25A -10.571897 26A -10.570380 27A -10.565201 28A -10.559767 29A -10.557009 30A -10.537838 31A -10.476157 32A -10.474138 33A -10.467222 34A -10.466512 35A -10.465480 36A -10.465027 37A -10.464879 38A -10.461613 39A -10.447301 40A -10.442897 41A -10.442081 42A -10.441876 43A -4.901205 44A -3.408764 45A -2.043945 46A -2.036994 47A -2.033830 48A -1.400856 49A -1.373831 50A -1.368945 51A -1.363196 52A -1.343155 53A -1.338432 54A -1.238372 55A -1.203435 56A -1.164560 57A -1.138592 58A -1.117462 59A -1.107985 60A -1.077223 61A -1.074145 62A -1.055290 63A -1.035083 64A -1.001417 65A -1.001019 66A -0.998094 67A -0.973260 68A -0.949830 69A -0.933600 70A -0.919884 71A -0.911314 72A -0.905449 73A -0.895887 74A -0.894382 75A -0.889912 76A -0.866373 77A -0.855853 78A -0.851212 79A -0.838620 80A -0.828524 81A -0.820257 82A -0.813013 83A -0.808062 84A -0.802442 85A -0.796479 86A -0.787924 87A -0.774445 88A -0.772992 89A -0.765238 90A -0.760553 91A -0.754049 92A -0.739601 93A -0.734519 94A -0.729517 95A -0.726727 96A -0.718324 97A -0.718009 98A -0.715341 99A -0.707451 100A -0.706412 101A -0.695911 102A -0.693332 103A -0.686383 104A -0.682012 105A -0.679503 106A -0.675716 107A -0.674298 108A -0.671210 109A -0.667343 110A -0.664990 111A -0.664301 112A -0.658061 113A -0.654833 114A -0.648427 115A -0.647170 116A -0.645028 117A -0.643063 118A -0.638908 119A -0.635513 120A -0.631013 121A -0.627662 122A -0.625806 123A -0.624719 124A -0.623228 125A -0.618856 126A -0.611923 127A -0.600843 128A -0.598357 129A -0.593514 130A -0.585680 131A -0.575517 132A -0.568490 133A -0.565115 134A -0.561818 135A -0.549132 136A -0.544893 137A -0.538539 138A -0.537692 139A -0.536000 140A -0.531598 141A -0.530004 142A -0.526714 143A -0.521649 144A -0.510704 145A -0.478210 146A -0.455840 Virtual: 147A -0.360517 148A -0.332132 149A -0.313138 150A -0.307394 151A -0.296977 152A -0.212623 153A -0.181071 154A -0.147110 155A -0.119096 156A -0.111189 157A -0.099630 158A -0.065274 159A -0.061308 160A -0.058673 161A -0.044332 162A -0.039723 163A -0.035361 164A -0.032034 165A -0.026301 166A -0.023031 167A -0.021087 168A -0.013163 169A -0.007487 170A -0.004856 171A -0.001902 172A 0.001829 173A 0.004424 174A 0.009112 175A 0.012737 176A 0.014306 177A 0.021402 178A 0.023734 179A 0.025081 180A 0.027354 181A 0.028585 182A 0.033146 183A 0.036673 184A 0.037261 185A 0.038820 186A 0.040728 187A 0.045467 188A 0.050284 189A 0.051514 190A 0.054659 191A 0.055708 192A 0.061985 193A 0.063547 194A 0.065944 195A 0.068835 196A 0.073242 197A 0.075462 198A 0.079596 199A 0.082544 200A 0.084048 201A 0.086705 202A 0.086922 203A 0.089642 204A 0.093726 205A 0.095689 206A 0.099493 207A 0.103001 208A 0.103509 209A 0.107266 210A 0.109870 211A 0.112623 212A 0.115012 213A 0.117263 214A 0.119747 215A 0.120177 216A 0.122460 217A 0.125747 218A 0.126591 219A 0.129702 220A 0.131204 221A 0.132229 222A 0.135612 223A 0.137430 224A 0.141178 225A 0.143183 226A 0.143754 227A 0.146991 228A 0.148652 229A 0.150244 230A 0.151536 231A 0.152057 232A 0.153146 233A 0.157185 234A 0.159858 235A 0.161812 236A 0.164070 237A 0.165823 238A 0.168072 239A 0.171240 240A 0.173000 241A 0.174024 242A 0.176102 243A 0.177370 244A 0.178571 245A 0.180186 246A 0.184489 247A 0.186404 248A 0.187764 249A 0.191290 250A 0.194059 251A 0.196226 252A 0.196849 253A 0.199914 254A 0.201112 255A 0.205041 256A 0.207755 257A 0.208967 258A 0.210444 259A 0.212350 260A 0.213280 261A 0.217143 262A 0.217435 263A 0.220269 264A 0.221872 265A 0.223142 266A 0.224104 267A 0.227928 268A 0.229483 269A 0.231283 270A 0.232013 271A 0.235280 272A 0.236490 273A 0.239236 274A 0.239872 275A 0.241730 276A 0.243450 277A 0.244852 278A 0.248462 279A 0.249835 280A 0.251700 281A 0.252908 282A 0.254765 283A 0.256300 284A 0.257069 285A 0.258447 286A 0.261524 287A 0.263128 288A 0.264282 289A 0.265855 290A 0.267139 291A 0.269583 292A 0.273738 293A 0.275622 294A 0.277166 295A 0.278461 296A 0.279693 297A 0.283952 298A 0.285246 299A 0.286318 300A 0.288655 301A 0.288927 302A 0.290823 303A 0.294712 304A 0.297516 305A 0.300665 306A 0.301474 307A 0.304102 308A 0.304644 309A 0.306338 310A 0.309784 311A 0.310838 312A 0.311501 313A 0.313689 314A 0.313976 315A 0.317144 316A 0.319733 317A 0.320400 318A 0.322657 319A 0.323565 320A 0.324335 321A 0.326906 322A 0.328051 323A 0.332968 324A 0.334189 325A 0.335244 326A 0.336519 327A 0.337760 328A 0.338475 329A 0.340094 330A 0.341269 331A 0.343369 332A 0.345913 333A 0.347556 334A 0.350781 335A 0.351705 336A 0.354797 337A 0.355243 338A 0.356618 339A 0.360060 340A 0.361116 341A 0.363971 342A 0.364084 343A 0.366465 344A 0.366969 345A 0.369523 346A 0.370883 347A 0.372263 348A 0.372661 349A 0.374185 350A 0.376026 351A 0.378238 352A 0.381088 353A 0.381416 354A 0.384092 355A 0.384610 356A 0.386634 357A 0.387264 358A 0.388233 359A 0.389881 360A 0.392184 361A 0.394403 362A 0.395668 363A 0.396284 364A 0.398383 365A 0.400348 366A 0.400813 367A 0.404441 368A 0.404899 369A 0.407721 370A 0.408209 371A 0.409257 372A 0.411520 373A 0.412078 374A 0.413009 375A 0.415808 376A 0.417627 377A 0.419556 378A 0.420747 379A 0.422583 380A 0.423943 381A 0.425625 382A 0.428423 383A 0.430506 384A 0.433098 385A 0.434020 386A 0.435709 387A 0.437962 388A 0.440042 389A 0.442586 390A 0.445173 391A 0.446664 392A 0.448617 393A 0.451237 394A 0.453805 395A 0.456303 396A 0.457389 397A 0.460842 398A 0.462105 399A 0.462812 400A 0.465357 401A 0.467387 402A 0.468916 403A 0.471047 404A 0.471287 405A 0.473098 406A 0.476369 407A 0.478192 408A 0.480494 409A 0.482960 410A 0.485046 411A 0.488737 412A 0.489338 413A 0.490536 414A 0.492186 415A 0.492728 416A 0.494102 417A 0.497549 418A 0.500932 419A 0.502910 420A 0.504346 421A 0.506090 422A 0.508029 423A 0.509631 424A 0.512667 425A 0.515458 426A 0.516502 427A 0.520671 428A 0.521785 429A 0.522877 430A 0.524986 431A 0.526944 432A 0.528685 433A 0.529817 434A 0.532665 435A 0.534315 436A 0.535257 437A 0.536336 438A 0.538600 439A 0.540692 440A 0.541557 441A 0.545711 442A 0.546101 443A 0.548361 444A 0.549336 445A 0.555275 446A 0.555609 447A 0.555981 448A 0.557362 449A 0.559561 450A 0.560894 451A 0.563714 452A 0.564980 453A 0.566549 454A 0.568320 455A 0.570112 456A 0.571611 457A 0.572640 458A 0.573355 459A 0.574270 460A 0.576590 461A 0.579309 462A 0.580155 463A 0.583050 464A 0.584105 465A 0.586253 466A 0.589342 467A 0.590565 468A 0.594960 469A 0.596295 470A 0.596593 471A 0.598831 472A 0.600495 473A 0.601015 474A 0.603648 475A 0.604668 476A 0.605350 477A 0.606999 478A 0.610387 479A 0.611860 480A 0.614051 481A 0.614529 482A 0.616530 483A 0.618566 484A 0.621592 485A 0.623474 486A 0.624260 487A 0.627415 488A 0.629022 489A 0.630809 490A 0.634620 491A 0.635974 492A 0.636979 493A 0.640348 494A 0.641220 495A 0.643475 496A 0.644950 497A 0.648939 498A 0.651572 499A 0.654649 500A 0.656001 501A 0.656998 502A 0.657750 503A 0.661582 504A 0.663374 505A 0.665715 506A 0.668608 507A 0.673461 508A 0.674733 509A 0.677877 510A 0.680172 511A 0.681485 512A 0.683217 513A 0.686103 514A 0.687314 515A 0.691244 516A 0.695836 517A 0.696833 518A 0.700088 519A 0.700466 520A 0.704616 521A 0.706619 522A 0.709769 523A 0.711621 524A 0.714606 525A 0.717964 526A 0.720863 527A 0.721366 528A 0.724699 529A 0.726819 530A 0.727769 531A 0.730205 532A 0.734456 533A 0.736483 534A 0.738114 535A 0.740905 536A 0.743181 537A 0.748234 538A 0.748283 539A 0.749211 540A 0.751980 541A 0.756818 542A 0.759379 543A 0.763309 544A 0.764547 545A 0.768184 546A 0.770361 547A 0.772677 548A 0.773299 549A 0.777529 550A 0.778294 551A 0.780482 552A 0.784465 553A 0.786982 554A 0.790197 555A 0.791130 556A 0.792507 557A 0.797207 558A 0.800937 559A 0.801748 560A 0.804510 561A 0.809286 562A 0.811071 563A 0.814323 564A 0.816488 565A 0.820259 566A 0.822835 567A 0.827292 568A 0.828723 569A 0.834157 570A 0.837887 571A 0.839966 572A 0.840741 573A 0.846409 574A 0.849189 575A 0.851662 576A 0.854659 577A 0.860186 578A 0.862937 579A 0.867070 580A 0.869351 581A 0.872690 582A 0.877972 583A 0.878792 584A 0.882327 585A 0.885381 586A 0.886122 587A 0.890579 588A 0.896519 589A 0.898786 590A 0.900367 591A 0.904386 592A 0.908754 593A 0.912747 594A 0.914909 595A 0.915989 596A 0.916510 597A 0.922692 598A 0.926959 599A 0.930845 600A 0.933966 601A 0.935711 602A 0.940379 603A 0.943180 604A 0.947728 605A 0.948810 606A 0.954851 607A 0.957763 608A 0.962491 609A 0.964373 610A 0.969731 611A 0.977248 612A 0.978692 613A 0.980442 614A 0.984592 615A 0.989697 616A 0.994472 617A 0.997785 618A 1.001781 619A 1.002318 620A 1.004354 621A 1.010556 622A 1.016233 623A 1.018324 624A 1.021886 625A 1.024067 626A 1.026113 627A 1.030854 628A 1.034468 629A 1.036041 630A 1.039084 631A 1.040674 632A 1.043600 633A 1.046871 634A 1.048340 635A 1.049831 636A 1.052821 637A 1.056274 638A 1.057145 639A 1.060229 640A 1.064897 641A 1.067462 642A 1.071835 643A 1.073374 644A 1.077099 645A 1.079163 646A 1.083300 647A 1.085154 648A 1.088864 649A 1.093482 650A 1.095157 651A 1.099833 652A 1.101853 653A 1.105553 654A 1.107418 655A 1.112062 656A 1.116955 657A 1.120376 658A 1.123626 659A 1.125619 660A 1.128412 661A 1.130168 662A 1.135480 663A 1.136051 664A 1.140247 665A 1.145183 666A 1.147870 667A 1.150874 668A 1.154997 669A 1.158515 670A 1.163085 671A 1.164066 672A 1.168728 673A 1.169843 674A 1.176384 675A 1.179722 676A 1.182903 677A 1.188799 678A 1.189111 679A 1.195049 680A 1.196608 681A 1.201450 682A 1.206161 683A 1.208837 684A 1.213921 685A 1.217488 686A 1.222311 687A 1.224781 688A 1.229537 689A 1.230781 690A 1.234741 691A 1.240364 692A 1.244708 693A 1.247606 694A 1.259215 695A 1.260045 696A 1.266098 697A 1.270765 698A 1.271807 699A 1.279773 700A 1.284671 701A 1.287261 702A 1.289788 703A 1.294412 704A 1.296313 705A 1.298597 706A 1.303054 707A 1.306668 708A 1.309741 709A 1.313499 710A 1.320412 711A 1.324966 712A 1.333908 713A 1.336034 714A 1.338123 715A 1.347191 716A 1.353681 717A 1.357357 718A 1.361650 719A 1.364627 720A 1.368681 721A 1.373975 722A 1.381112 723A 1.385271 724A 1.394831 725A 1.397257 726A 1.401351 727A 1.402741 728A 1.407942 729A 1.413235 730A 1.418350 731A 1.422294 732A 1.423675 733A 1.431586 734A 1.439217 735A 1.443758 736A 1.446181 737A 1.452111 738A 1.459775 739A 1.463342 740A 1.465253 741A 1.473959 742A 1.479548 743A 1.487853 744A 1.490447 745A 1.497618 746A 1.502742 747A 1.505941 748A 1.507529 749A 1.519530 750A 1.522489 751A 1.525136 752A 1.531205 753A 1.535761 754A 1.540614 755A 1.543170 756A 1.553937 757A 1.565956 758A 1.567152 759A 1.570212 760A 1.576424 761A 1.579961 762A 1.583463 763A 1.590991 764A 1.593243 765A 1.599157 766A 1.601642 767A 1.608210 768A 1.610959 769A 1.612999 770A 1.618322 771A 1.623373 772A 1.625695 773A 1.629458 774A 1.634809 775A 1.635977 776A 1.639018 777A 1.645628 778A 1.650890 779A 1.658067 780A 1.660670 781A 1.663261 782A 1.666623 783A 1.676094 784A 1.679924 785A 1.688499 786A 1.689955 787A 1.692492 788A 1.699976 789A 1.702369 790A 1.705556 791A 1.715584 792A 1.716576 793A 1.718975 794A 1.721896 795A 1.724480 796A 1.733060 797A 1.737161 798A 1.740879 799A 1.742051 800A 1.749396 801A 1.758239 802A 1.761494 803A 1.769069 804A 1.774238 805A 1.780964 806A 1.785695 807A 1.788949 808A 1.791475 809A 1.795637 810A 1.799700 811A 1.805889 812A 1.810456 813A 1.813057 814A 1.817130 815A 1.824807 816A 1.828918 817A 1.830852 818A 1.838132 819A 1.839660 820A 1.845022 821A 1.847051 822A 1.855614 823A 1.855977 824A 1.861943 825A 1.864516 826A 1.870636 827A 1.873897 828A 1.875835 829A 1.879654 830A 1.880531 831A 1.881225 832A 1.887427 833A 1.888610 834A 1.891010 835A 1.892397 836A 1.895030 837A 1.898761 838A 1.901639 839A 1.905843 840A 1.909693 841A 1.911510 842A 1.913581 843A 1.914886 844A 1.921437 845A 1.924402 846A 1.926381 847A 1.929487 848A 1.931827 849A 1.936332 850A 1.944512 851A 1.946611 852A 1.957160 853A 1.957486 854A 1.964278 855A 1.965478 856A 1.969515 857A 1.972758 858A 1.974197 859A 1.977930 860A 1.983981 861A 1.986591 862A 1.988814 863A 1.993231 864A 2.001860 865A 2.004904 866A 2.006069 867A 2.008893 868A 2.011359 869A 2.016886 870A 2.019250 871A 2.021299 872A 2.027655 873A 2.032914 874A 2.037669 875A 2.039259 876A 2.046437 877A 2.048184 878A 2.050291 879A 2.053660 880A 2.059441 881A 2.060932 882A 2.064045 883A 2.068753 884A 2.069408 885A 2.069786 886A 2.075870 887A 2.076465 888A 2.080936 889A 2.086864 890A 2.090993 891A 2.095335 892A 2.097976 893A 2.101843 894A 2.107786 895A 2.113829 896A 2.114718 897A 2.119074 898A 2.122780 899A 2.126757 900A 2.131179 901A 2.134655 902A 2.139234 903A 2.144952 904A 2.148651 905A 2.154009 906A 2.156466 907A 2.160494 908A 2.167299 909A 2.171074 910A 2.178628 911A 2.182765 912A 2.189247 913A 2.199060 914A 2.200832 915A 2.203016 916A 2.210936 917A 2.213871 918A 2.216861 919A 2.220889 920A 2.227806 921A 2.233923 922A 2.236909 923A 2.245829 924A 2.247654 925A 2.254814 926A 2.257254 927A 2.265974 928A 2.269944 929A 2.278030 930A 2.281806 931A 2.284941 932A 2.296186 933A 2.300099 934A 2.303273 935A 2.311216 936A 2.314544 937A 2.315032 938A 2.318971 939A 2.322426 940A 2.329679 941A 2.333082 942A 2.343520 943A 2.349684 944A 2.355490 945A 2.362171 946A 2.367855 947A 2.378179 948A 2.382414 949A 2.388110 950A 2.395592 951A 2.398080 952A 2.404412 953A 2.413305 954A 2.416772 955A 2.421210 956A 2.432956 957A 2.442953 958A 2.445822 959A 2.448819 960A 2.457675 961A 2.460716 962A 2.466528 963A 2.471117 964A 2.474507 965A 2.488097 966A 2.496145 967A 2.502809 968A 2.507855 969A 2.515458 970A 2.517790 971A 2.524357 972A 2.530962 973A 2.532749 974A 2.550404 975A 2.558899 976A 2.561378 977A 2.569819 978A 2.572509 979A 2.578051 980A 2.579605 981A 2.586603 982A 2.592443 983A 2.597954 984A 2.599988 985A 2.603983 986A 2.608729 987A 2.615118 988A 2.626911 989A 2.629895 990A 2.633796 991A 2.637968 992A 2.650065 993A 2.657052 994A 2.661189 995A 2.672300 996A 2.674224 997A 2.683096 998A 2.689061 999A 2.692972 1000A 2.693871 1001A 2.696592 1002A 2.704492 1003A 2.708927 1004A 2.715366 1005A 2.724242 1006A 2.725989 1007A 2.731732 1008A 2.740103 1009A 2.753806 1010A 2.773477 1011A 2.776756 1012A 2.790096 1013A 2.796849 1014A 2.804183 1015A 2.807435 1016A 2.818159 1017A 2.824180 1018A 2.830461 1019A 2.832684 1020A 2.842416 1021A 2.850908 1022A 2.863341 1023A 2.863983 1024A 2.867243 1025A 2.870133 1026A 2.875315 1027A 2.883074 1028A 2.888190 1029A 2.893941 1030A 2.899579 1031A 2.908070 1032A 2.912621 1033A 2.915255 1034A 2.924537 1035A 2.929488 1036A 2.940408 1037A 2.942655 1038A 2.956780 1039A 2.964417 1040A 2.967394 1041A 2.972867 1042A 2.992995 1043A 2.996967 1044A 3.001396 1045A 3.009091 1046A 3.021223 1047A 3.045281 1048A 3.048334 1049A 3.061745 1050A 3.072671 1051A 3.081748 1052A 3.099398 1053A 3.099966 1054A 3.108097 1055A 3.118435 1056A 3.123232 1057A 3.126082 1058A 3.129784 1059A 3.138513 1060A 3.152334 1061A 3.164618 1062A 3.166827 1063A 3.178262 1064A 3.182197 1065A 3.188577 1066A 3.198976 1067A 3.202434 1068A 3.206352 1069A 3.209927 1070A 3.215175 1071A 3.220054 1072A 3.220835 1073A 3.223970 1074A 3.225847 1075A 3.246764 1076A 3.249185 1077A 3.257602 1078A 3.264097 1079A 3.264408 1080A 3.281942 1081A 3.283022 1082A 3.289485 1083A 3.296545 1084A 3.307812 1085A 3.339695 1086A 3.417502 1087A 3.479813 1088A 3.540908 1089A 3.548011 1090A 3.695194 1091A 3.774087 1092A 3.814819 1093A 3.839820 1094A 3.878172 1095A 3.942172 1096A 4.126267 1097A 4.958717 1098A 12.006600 1099A 33.427243 1100A 50.592664 1101A 69.996813 1102A 577.603361 Final Occupation by Irrep: A DOCC [ 146 ] @DF-RKS Final Energy: -1907.70331995425590 => Energetics <= Nuclear Repulsion Energy = 4840.4225847391735442 One-Electron Energy = -12149.0365781492273527 Two-Electron Energy = 5572.6930188881478898 DFT Exchange-Correlation Energy = -172.8163192015435925 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 1.0339737691930917 Total Energy = -1907.7033199542563580 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: -45.7188 Y: -236.2339 Z: 271.9650 Electronic Dipole Moment: [e a0] X: 39.3695 Y: 220.5563 Z: -258.7716 Dipole Moment: [e a0] X: -6.3494 Y: -15.6776 Z: 13.1934 Total: 21.4515 Dipole Moment: [D] X: -16.1385 Y: -39.8485 Z: 33.5344 Total: 54.5244 *** tstop() called on nia0064.scinet.local at Sun Oct 27 21:31:46 2024 Module time: user time = 72926.82 seconds = 1215.45 minutes system time = 3160.31 seconds = 52.67 minutes total time = 2170 seconds = 36.17 minutes Total time: user time = 72926.82 seconds = 1215.45 minutes system time = 3160.31 seconds = 52.67 minutes total time = 2170 seconds = 36.17 minutes Psi4 stopped on: Sunday, 27 October 2024 09:31PM Psi4 wall time for execution: 0:36:10.46 *** Psi4 exiting successfully. 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