----------------------------------------------------------------------- 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: Thursday, 26 November 2020 11:20PM Process ID: 312919 Host: localhost.localdomain PSIDATADIR: /home/subbu/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 80 ==> Input File <== -------------------------------------------------------------------------- # https://github.com/psi4/psi4/blob/master/samples/sapt-dft2/input.dat #! SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. memory 360 GiB molecule dimer { C -2.20212500 -0.56206800 -2.83914200 C -2.23292600 -1.93584400 -2.37386700 C -1.04761600 -2.67137500 -2.29131900 C 0.21758400 -2.05797500 -2.66201600 C 0.24689500 -0.73690400 -3.10885300 C -0.98799800 0.02521100 -3.20371900 C 1.22976900 -2.53748400 -1.73679300 C 0.58567600 -3.44504100 -0.79971100 C -0.82263100 -3.52503100 -1.14855700 C 0.97252500 -3.45107200 0.54151300 C 2.01773600 -2.55552100 1.00213500 C 2.62871500 -1.68069500 0.10358700 C 2.22945000 -1.67051400 -1.29213100 C 1.66128800 -2.09449400 2.33613100 C 1.93505900 -0.77905800 2.71813700 C 2.56507200 0.13137900 1.77995400 C 2.90893300 -0.31166100 0.50261300 C 0.95622400 -0.02471300 3.48271900 C -0.25793500 -0.61599600 3.83596100 C -0.54476200 -1.98485800 3.43487900 C 0.39646300 -2.70653300 2.69928500 C 0.98680600 1.35364700 3.01634900 C -0.19868400 2.08508300 2.92139200 C -1.46122000 1.46704000 3.28691400 C -1.49007200 0.14656200 3.73420300 C 1.98377900 1.44859300 1.96365000 C 1.75653200 2.27111200 0.85847500 C 0.52242400 3.02914100 0.75826000 C -0.43671100 2.93981500 1.76785300 C -2.47334300 1.94141000 2.35662900 C -1.84541600 2.84782800 1.42406200 C -2.24420900 2.83922200 0.08309200 C -1.24302600 2.93418000 -0.96488900 C 0.10972700 3.03160100 -0.63714900 C 2.10658100 1.80946900 -0.47396700 C 1.09828500 2.28472500 -1.39985900 C 0.69499000 1.48032200 -2.46707900 C -0.71326500 1.38831300 -2.81181700 C -1.66723200 2.09615900 -2.07257600 C -3.46974000 1.07300000 1.90380600 C -3.92185900 1.10221300 0.53295700 C -3.29707900 1.95025200 -0.36917400 C -2.93356700 1.48324500 -1.72253700 C -1.95323700 -2.06481700 3.08739700 C -2.53202600 -0.75483300 3.27027500 C -3.49832700 -0.30101500 2.36860500 C -2.36911100 -2.85581500 2.01084100 C -3.39180300 -2.38493800 1.09803300 C -3.96430500 -1.13835900 1.29139000 C -4.41391400 -0.26082900 0.17149500 C -0.03484100 -3.53955300 1.58712400 C -1.38685100 -3.60725100 1.24942400 C -1.79424900 -3.59869600 -0.14460800 C -3.03191100 -2.85128800 -0.25512600 C 2.25730500 -0.29388100 -1.75808800 C 2.67702200 0.54767500 -0.65118700 C 1.28976300 0.16500800 -2.65189000 C -3.25821100 -2.05450400 -1.36601400 C -3.20920900 0.18538800 -2.12530200 C -4.01850400 -0.77028500 -1.31348400 C -5.45551900 -0.59770800 -0.86962300 C -6.25419300 0.56428200 -1.46778200 C -7.29146800 1.13117700 -0.49379400 C -8.05243500 2.31222600 -1.09415100 C -9.07846400 2.88409400 -0.13648500 O -9.73687300 3.92224200 -0.70067500 C -10.73430900 4.53913300 0.13130200 H -11.16011900 5.34430000 -0.46849400 H -11.50622800 3.81516100 0.40798300 H -10.28174200 4.93679700 1.04429900 O -9.29640400 2.48332300 0.98644500 H -8.57368500 2.02534100 -2.01714300 H -7.36951400 3.12312200 -1.38083800 H -6.79163700 1.45575400 0.42651400 H -8.00318000 0.35396000 -0.19745800 H -5.57604500 1.36399100 -1.78137700 H -6.74603700 0.19757700 -2.37819700 C -6.26967300 -1.85201100 -0.67488000 C -6.42990100 -2.74678400 -1.73964300 C -7.23527200 -3.87665500 -1.60127400 C -7.89130800 -4.12373500 -0.39307400 C -7.73758100 -3.23579200 0.67286700 C -6.92977000 -2.10638300 0.53244800 H -5.90986900 -2.55837100 -2.67542300 H -7.34636500 -4.56591500 -2.43397400 H -8.51616400 -5.00579000 -0.28241100 H -8.24326800 -3.42167700 1.61638100 H -6.80406400 -1.42043800 1.36493300 -- 0 1 Zn 5.18617379 0.40615730 -0.23827246 N 5.33696079 -1.21946470 -1.46568646 N 5.59236779 -0.78494270 1.38450054 N 5.03015579 2.02984930 0.98842654 N 4.94032979 1.61775630 -1.87832446 C 5.17334879 -1.23332970 -2.82934446 C 5.52325979 -2.52359370 -1.07705946 C 5.74969879 -2.14843370 1.37729954 C 5.58132679 -0.39587270 2.70027454 C 5.09030479 2.02660930 2.36015554 C 4.73993379 3.31674330 0.60798654 C 4.67011879 2.96297930 -1.86088946 C 4.83869579 1.21150830 -3.18541746 C 5.25085179 -2.59182670 -3.31672346 C 4.95337479 -0.10767270 -3.62437146 C 5.46734279 -3.39022470 -2.23242946 C 5.72411979 -2.95060470 0.23632854 C 5.87481279 -2.63364570 2.73389254 C 5.76992379 -1.54851070 3.55315954 C 5.35296579 0.90545930 3.14942954 C 4.82329179 3.35507130 2.86348854 C 4.60641379 4.15353130 1.77906954 C 4.58134679 3.74770130 -0.71046346 C 4.42025579 3.42944530 -3.20678446 C 4.52523379 2.34500230 -4.02700246 H 5.15014679 -2.88371070 -4.35457446 H 4.83413479 -0.27975670 -4.69026746 H 5.57942379 -4.46685370 -2.20449446 H 5.84755879 -4.01914570 0.38776154 H 6.01009979 -3.67177070 3.01040554 H 5.80235179 -1.51977370 4.63510754 H 5.35774679 1.05788330 4.22497554 H 4.80359279 3.62779130 3.91116154 H 4.37369779 5.21084730 1.76121354 H 4.34258879 4.79771430 -0.85372446 H 4.18349679 4.45169430 -3.47408046 H 4.39146979 2.30107030 -5.10062346 units angstrom } set { basis aug-cc-pvdz e_convergence 1e-8 d_convergence 1e-8 sapt_dft_grac_shift_a 0.136 sapt_dft_grac_shift_b 0.136 SAPT_DFT_FUNCTIONAL b3lyp-d3 SAPT_DFT_MP2_DISP_ALG FISAPT } energy('sapt(dft)', molecule=dimer) -------------------------------------------------------------------------- Memory set to 360.000 GiB by Python driver. *** tstart() called on localhost.localdomain *** at Thu Nov 26 23:20:33 2020 --------------------------------------------------------- SAPT(DFT) Procedure by Daniel G. A. Smith --------------------------------------------------------- !!! WARNING: SAPT(DFT) capability is in beta. Please use with caution. !!! ==> Algorithm <== SAPT DFT Functional B3LYP-D3 Monomer A GRAC Shift 0.136000 Monomer B GRAC Shift 0.136000 Delta HF True JK Algorithm DF Required computations: HF (Dimer) HF (Monomer A) HF (Monomer B) DFT (Monomer A) DFT (Monomer B) *** tstart() called on localhost.localdomain *** at Thu Nov 26 23:20:33 2020 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-65, 67, 78-83, 94-113 entry C line 178 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 66, 71 entry O line 250 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 68-70, 72-77, 84-88, 114-125 entry H line 36 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 89 entry ZN line 2687 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs atoms 90-93 entry N line 214 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SAPT(DFT): delta HF Dimer --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 80 Threads, 368640 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -2.176959889067 -0.529656468036 -2.873838317148 12.000000000000 C -2.207760889067 -1.903432468036 -2.408563317148 12.000000000000 C -1.022450889067 -2.638963468036 -2.326015317148 12.000000000000 C 0.242749110933 -2.025563468036 -2.696712317148 12.000000000000 C 0.272060110933 -0.704492468036 -3.143549317148 12.000000000000 C -0.962832889067 0.057622531964 -3.238415317148 12.000000000000 C 1.254934110933 -2.505072468036 -1.771489317148 12.000000000000 C 0.610841110933 -3.412629468036 -0.834407317148 12.000000000000 C -0.797465889067 -3.492619468036 -1.183253317148 12.000000000000 C 0.997690110933 -3.418660468036 0.506816682852 12.000000000000 C 2.042901110933 -2.523109468036 0.967438682852 12.000000000000 C 2.653880110933 -1.648283468036 0.068890682852 12.000000000000 C 2.254615110933 -1.638102468036 -1.326827317148 12.000000000000 C 1.686453110933 -2.062082468036 2.301434682852 12.000000000000 C 1.960224110933 -0.746646468036 2.683440682852 12.000000000000 C 2.590237110933 0.163790531964 1.745257682852 12.000000000000 C 2.934098110933 -0.279249468036 0.467916682852 12.000000000000 C 0.981389110933 0.007698531964 3.448022682852 12.000000000000 C -0.232769889067 -0.583584468036 3.801264682852 12.000000000000 C -0.519596889067 -1.952446468036 3.400182682852 12.000000000000 C 0.421628110933 -2.674121468036 2.664588682852 12.000000000000 C 1.011971110933 1.386058531964 2.981652682852 12.000000000000 C -0.173518889067 2.117494531964 2.886695682852 12.000000000000 C -1.436054889067 1.499451531964 3.252217682852 12.000000000000 C -1.464906889067 0.178973531964 3.699506682852 12.000000000000 C 2.008944110933 1.481004531964 1.928953682852 12.000000000000 C 1.781697110933 2.303523531964 0.823778682852 12.000000000000 C 0.547589110933 3.061552531964 0.723563682852 12.000000000000 C -0.411545889067 2.972226531964 1.733156682852 12.000000000000 C -2.448177889067 1.973821531964 2.321932682852 12.000000000000 C -1.820250889067 2.880239531964 1.389365682852 12.000000000000 C -2.219043889067 2.871633531964 0.048395682852 12.000000000000 C -1.217860889067 2.966591531964 -0.999585317148 12.000000000000 C 0.134892110933 3.064012531964 -0.671845317148 12.000000000000 C 2.131746110933 1.841880531964 -0.508663317148 12.000000000000 C 1.123450110933 2.317136531964 -1.434555317148 12.000000000000 C 0.720155110933 1.512733531964 -2.501775317148 12.000000000000 C -0.688099889067 1.420724531964 -2.846513317148 12.000000000000 C -1.642066889067 2.128570531964 -2.107272317148 12.000000000000 C -3.444574889067 1.105411531964 1.869109682852 12.000000000000 C -3.896693889067 1.134624531964 0.498260682852 12.000000000000 C -3.271913889067 1.982663531964 -0.403870317148 12.000000000000 C -2.908401889067 1.515656531964 -1.757233317148 12.000000000000 C -1.928071889067 -2.032405468036 3.052700682852 12.000000000000 C -2.506860889067 -0.722421468036 3.235578682852 12.000000000000 C -3.473161889067 -0.268603468036 2.333908682852 12.000000000000 C -2.343945889067 -2.823403468036 1.976144682852 12.000000000000 C -3.366637889067 -2.352526468036 1.063336682852 12.000000000000 C -3.939139889067 -1.105947468036 1.256693682852 12.000000000000 C -4.388748889067 -0.228417468036 0.136798682852 12.000000000000 C -0.009675889067 -3.507141468036 1.552427682852 12.000000000000 C -1.361685889067 -3.574839468036 1.214727682852 12.000000000000 C -1.769083889067 -3.566284468036 -0.179304317148 12.000000000000 C -3.006745889067 -2.818876468036 -0.289822317148 12.000000000000 C 2.282470110933 -0.261469468036 -1.792784317148 12.000000000000 C 2.702187110933 0.580086531964 -0.685883317148 12.000000000000 C 1.314928110933 0.197419531964 -2.686586317148 12.000000000000 C -3.233045889067 -2.022092468036 -1.400710317148 12.000000000000 C -3.184043889067 0.217799531964 -2.159998317148 12.000000000000 C -3.993338889067 -0.737873468036 -1.348180317148 12.000000000000 C -5.430353889067 -0.565296468036 -0.904319317148 12.000000000000 C -6.229027889067 0.596693531964 -1.502478317148 12.000000000000 C -7.266302889067 1.163588531964 -0.528490317148 12.000000000000 C -8.027269889067 2.344637531964 -1.128847317148 12.000000000000 C -9.053298889067 2.916505531964 -0.171181317148 12.000000000000 O -9.711707889067 3.954653531964 -0.735371317148 15.994914619570 C -10.709143889067 4.571544531964 0.096605682852 12.000000000000 H -11.134953889067 5.376711531964 -0.503190317148 1.007825032230 H -11.481062889067 3.847572531964 0.373286682852 1.007825032230 H -10.256576889067 4.969208531964 1.009602682852 1.007825032230 O -9.271238889067 2.515734531964 0.951748682852 15.994914619570 H -8.548519889067 2.057752531964 -2.051839317148 1.007825032230 H -7.344348889067 3.155533531964 -1.415534317148 1.007825032230 H -6.766471889067 1.488165531964 0.391817682852 1.007825032230 H -7.978014889067 0.386371531964 -0.232154317148 1.007825032230 H -5.550879889067 1.396402531964 -1.816073317148 1.007825032230 H -6.720871889067 0.229988531964 -2.412893317148 1.007825032230 C -6.244507889067 -1.819599468036 -0.709576317148 12.000000000000 C -6.404735889067 -2.714372468036 -1.774339317148 12.000000000000 C -7.210106889067 -3.844243468036 -1.635970317148 12.000000000000 C -7.866142889067 -4.091323468036 -0.427770317148 12.000000000000 C -7.712415889067 -3.203380468036 0.638170682852 12.000000000000 C -6.904604889067 -2.073971468036 0.497751682852 12.000000000000 H -5.884703889067 -2.525959468036 -2.710119317148 1.007825032230 H -7.321199889067 -4.533503468036 -2.468670317148 1.007825032230 H -8.490998889067 -4.973378468036 -0.317107317148 1.007825032230 H -8.218102889067 -3.389265468036 1.581684682852 1.007825032230 H -6.778898889067 -1.388026468036 1.330236682852 1.007825032230 ZN 5.211338900933 0.438568831964 -0.272968777148 63.929142010000 N 5.362125900933 -1.187053168036 -1.500382777148 14.003074004430 N 5.617532900933 -0.752531168036 1.349804222852 14.003074004430 N 5.055320900933 2.062260831964 0.953730222852 14.003074004430 N 4.965494900933 1.650167831964 -1.913020777148 14.003074004430 C 5.198513900933 -1.200918168036 -2.864040777148 12.000000000000 C 5.548424900933 -2.491182168036 -1.111755777148 12.000000000000 C 5.774863900933 -2.116022168036 1.342603222852 12.000000000000 C 5.606491900933 -0.363461168036 2.665578222852 12.000000000000 C 5.115469900933 2.059020831964 2.325459222852 12.000000000000 C 4.765098900933 3.349154831964 0.573290222852 12.000000000000 C 4.695283900933 2.995390831964 -1.895585777148 12.000000000000 C 4.863860900933 1.243919831964 -3.220113777148 12.000000000000 C 5.276016900933 -2.559415168036 -3.351419777148 12.000000000000 C 4.978539900933 -0.075261168036 -3.659067777148 12.000000000000 C 5.492507900933 -3.357813168036 -2.267125777148 12.000000000000 C 5.749284900933 -2.918193168036 0.201632222852 12.000000000000 C 5.899977900933 -2.601234168036 2.699196222852 12.000000000000 C 5.795088900933 -1.516099168036 3.518463222852 12.000000000000 C 5.378130900933 0.937870831964 3.114733222852 12.000000000000 C 4.848456900933 3.387482831964 2.828792222852 12.000000000000 C 4.631578900933 4.185942831964 1.744373222852 12.000000000000 C 4.606511900933 3.780112831964 -0.745159777148 12.000000000000 C 4.445420900933 3.461856831964 -3.241480777148 12.000000000000 C 4.550398900933 2.377413831964 -4.061698777148 12.000000000000 H 5.175311900933 -2.851299168036 -4.389270777148 1.007825032230 H 4.859299900933 -0.247345168036 -4.724963777148 1.007825032230 H 5.604588900933 -4.434442168036 -2.239190777148 1.007825032230 H 5.872723900933 -3.986734168036 0.353065222852 1.007825032230 H 6.035264900933 -3.639359168036 2.975709222852 1.007825032230 H 5.827516900933 -1.487362168036 4.600411222852 1.007825032230 H 5.382911900933 1.090294831964 4.190279222852 1.007825032230 H 4.828757900933 3.660202831964 3.876465222852 1.007825032230 H 4.398862900933 5.243258831964 1.726517222852 1.007825032230 H 4.367753900933 4.830125831964 -0.888420777148 1.007825032230 H 4.208661900933 4.484105831964 -3.508776777148 1.007825032230 H 4.416634900933 2.333481831964 -5.135319777148 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00143 B = 0.00055 C = 0.00053 [cm^-1] Rotational constants: A = 42.82529 B = 16.50669 C = 15.78278 [MHz] Nuclear repulsion = 20503.314804118577740 Charge = 0 Multiplicity = 1 Electrons = 652 Nalpha = 326 Nbeta = 326 ==> 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: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 1031 Number of basis function: 2547 Number of Cartesian functions: 2753 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-65, 67, 78-83, 94-113 entry C line 154 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 66, 71 entry O line 270 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 68-70, 72-77, 84-88, 114-125 entry H line 70 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 89 entry ZN line 2487 file /home/subbu/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 90-93 entry N line 212 file /home/subbu/psi4conda/share/psi4/basis/aug-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 2547 2547 0 0 0 0 ------------------------------------------------------- Total 2547 2547 326 326 326 0 ------------------------------------------------------- ==> Integral Setup <==