----------------------------------------------------------------------- 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 02:02PM Process ID: 380416 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 800 GB 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 745.058 GiB by Python driver. *** tstart() called on localhost.localdomain *** at Thu Nov 26 14:02:53 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 14:02:53 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, 762939 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 <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 80 Integrals threads: 80 Memory [MiB]: 572204 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT Number of shells: 3114 Number of basis function: 9524 Number of Cartesian functions: 11185 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.1279771337E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 41 of 2547 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -5656.82038518507125 -5.65682e+03 0.00000e+00 @DF-RHF iter 1: -5640.65297539992662 1.61674e+01 1.60117e-03 DIIS @DF-RHF iter 2: -5587.96278872592302 5.26902e+01 3.50882e-03 DIIS @DF-RHF iter 3: -5632.36644481883559 -4.44037e+01 1.92864e-03 DIIS @DF-RHF iter 4: -5642.77122494623472 -1.04048e+01 1.11657e-03 DIIS @DF-RHF iter 5: -5643.35543269709797 -5.84208e-01 7.68578e-04 DIIS @DF-RHF iter 6: -5644.04566562481341 -6.90233e-01 5.12357e-04 DIIS @DF-RHF iter 7: -5644.40755706898562 -3.61891e-01 2.10384e-04 DIIS @DF-RHF iter 8: -5644.48726203003389 -7.97050e-02 4.84191e-05 DIIS @DF-RHF iter 9: -5644.49397782095912 -6.71579e-03 2.56040e-05 DIIS @DF-RHF iter 10: -5644.49623425305799 -2.25643e-03 8.76205e-06 DIIS @DF-RHF iter 11: -5644.49648190990865 -2.47657e-04 3.78516e-06 DIIS @DF-RHF iter 12: -5644.49656237584350 -8.04659e-05 1.60015e-06 DIIS @DF-RHF iter 13: -5644.49658046277182 -1.80869e-05 6.90940e-07 DIIS @DF-RHF iter 14: -5644.49658606876801 -5.60600e-06 3.75806e-07 DIIS @DF-RHF iter 15: -5644.49658758044370 -1.51168e-06 1.85542e-07 DIIS @DF-RHF iter 16: -5644.49658817827276 -5.97829e-07 9.71161e-08 DIIS @DF-RHF iter 17: -5644.49658835506852 -1.76796e-07 6.56711e-08 DIIS @DF-RHF iter 18: -5644.49658842831559 -7.32471e-08 3.57006e-08 DIIS @DF-RHF iter 19: -5644.49658844643091 -1.81153e-08 2.43321e-08 DIIS @DF-RHF iter 20: -5644.49658845755675 -1.11258e-08 1.38535e-08 DIIS @DF-RHF iter 21: -5644.49658846234342 -4.78667e-09 9.40149e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -353.270881 2A -44.326221 3A -38.894586 4A -38.889694 5A -38.889556 6A -20.614927 7A -20.558717 8A -15.561471 9A -15.561250 10A -15.559966 11A -15.559788 12A -11.391098 13A -11.295579 14A -11.295342 15A -11.294988 16A -11.291743 17A -11.288479 18A -11.287838 19A -11.285508 20A -11.285488 21A -11.284695 22A -11.284360 23A -11.284243 24A -11.284125 25A -11.284085 26A -11.283632 27A -11.283566 28A -11.283493 29A -11.283441 30A -11.283424 31A -11.283334 32A -11.283178 33A -11.283084 34A -11.282908 35A -11.282889 36A -11.282837 37A -11.282694 38A -11.282617 39A -11.282596 40A -11.282508 41A -11.282426 42A -11.282364 43A -11.282354 44A -11.282280 45A -11.282175 46A -11.282041 47A -11.281950 48A -11.281806 49A -11.281794 50A -11.281757 51A -11.281654 52A -11.281508 53A -11.281490 54A -11.281350 55A -11.281278 56A -11.281197 57A -11.281185 58A -11.281170 59A -11.281063 60A -11.280909 61A -11.280852 62A -11.280814 63A -11.280773 64A -11.280730 65A -11.280675 66A -11.280430 67A -11.280375 68A -11.280263 69A -11.280180 70A -11.280078 71A -11.279932 72A -11.279759 73A -11.279711 74A -11.279583 75A -11.279466 76A -11.279300 77A -11.279237 78A -11.278588 79A -11.278565 80A -11.278348 81A -11.278290 82A -11.278114 83A -11.259564 84A -11.255593 85A -11.252717 86A -11.251981 87A -11.250383 88A -11.250247 89A -11.249822 90A -11.249819 91A -11.249493 92A -11.249047 93A -11.248350 94A -11.247675 95A -11.247551 96A -11.247529 97A -11.246839 98A -11.246483 99A -11.246229 100A -11.246076 101A -11.245364 102A -11.245023 103A -11.238492 104A -5.610599 105A -3.821762 106A -3.816412 107A -3.816388 108A -1.463411 109A -1.363475 110A -1.288826 111A -1.284803 112A -1.274265 113A -1.273310 114A -1.266072 115A -1.262447 116A -1.261572 117A -1.261450 118A -1.226834 119A -1.215370 120A -1.214471 121A -1.213846 122A -1.213164 123A -1.179622 124A -1.164112 125A -1.162652 126A -1.160810 127A -1.143949 128A -1.126229 129A -1.124154 130A -1.123765 131A -1.103744 132A -1.102918 133A -1.081972 134A -1.069506 135A -1.069140 136A -1.060857 137A -1.060111 138A -1.058872 139A -1.057843 140A -1.052987 141A -1.051209 142A -1.046371 143A -1.045520 144A -1.042878 145A -1.040947 146A -1.040618 147A -1.039323 148A -1.033085 149A -1.023998 150A -1.009386 151A -1.004814 152A -0.990975 153A -0.975625 154A -0.974035 155A -0.973927 156A -0.971178 157A -0.970798 158A -0.953761 159A -0.945761 160A -0.942954 161A -0.941341 162A -0.905527 163A -0.895934 164A -0.895605 165A -0.885116 166A -0.881745 167A -0.872893 168A -0.856858 169A -0.845848 170A -0.845334 171A -0.844965 172A -0.844343 173A -0.843496 174A -0.842043 175A -0.841769 176A -0.836562 177A -0.831408 178A -0.820538 179A -0.810373 180A -0.794640 181A -0.784871 182A -0.783490 183A -0.780399 184A -0.779745 185A -0.779149 186A -0.772430 187A -0.768263 188A -0.766049 189A -0.764583 190A -0.754466 191A -0.752914 192A -0.747892 193A -0.746176 194A -0.745341 195A -0.742012 196A -0.737095 197A -0.730769 198A -0.727498 199A -0.726865 200A -0.725327 201A -0.723320 202A -0.721307 203A -0.719966 204A -0.705645 205A -0.702382 206A -0.698396 207A -0.695959 208A -0.685259 209A -0.685045 210A -0.682792 211A -0.682729 212A -0.682409 213A -0.675677 214A -0.667943 215A -0.660707 216A -0.658652 217A -0.651764 218A -0.646929 219A -0.643231 220A -0.638184 221A -0.634270 222A -0.632795 223A -0.629944 224A -0.628686 225A -0.620423 226A -0.618765 227A -0.617579 228A -0.613285 229A -0.612199 230A -0.610129 231A -0.609553 232A -0.609323 233A -0.607814 234A -0.602357 235A -0.599574 236A -0.598894 237A -0.597559 238A -0.595146 239A -0.594552 240A -0.593592 241A -0.593331 242A -0.593258 243A -0.592639 244A -0.584041 245A -0.582462 246A -0.581510 247A -0.580155 248A -0.576713 249A -0.575205 250A -0.572768 251A -0.570883 252A -0.564976 253A -0.562213 254A -0.558543 255A -0.557750 256A -0.555963 257A -0.553351 258A -0.553231 259A -0.551160 260A -0.550150 261A -0.548716 262A -0.545309 263A -0.545044 264A -0.540152 265A -0.536317 266A -0.535294 267A -0.535121 268A -0.534535 269A -0.529613 270A -0.526569 271A -0.524347 272A -0.522615 273A -0.522331 274A -0.518745 275A -0.509837 276A -0.505334 277A -0.504308 278A -0.501315 279A -0.500841 280A -0.499916 281A -0.497958 282A -0.492204 283A -0.490401 284A -0.490025 285A -0.487985 286A -0.486628 287A -0.486061 288A -0.481445 289A -0.477556 290A -0.477069 291A -0.472195 292A -0.467436 293A -0.465784 294A -0.463221 295A -0.450875 296A -0.449780 297A -0.447813 298A -0.445595 299A -0.443645 300A -0.439936 301A -0.431615 302A -0.402009 303A -0.382340 304A -0.380045 305A -0.373169 306A -0.361060 307A -0.355242 308A -0.352941 309A -0.350529 310A -0.350066 311A -0.348157 312A -0.346932 313A -0.345168 314A -0.344213 315A -0.339743 316A -0.337006 317A -0.335304 318A -0.330962 319A -0.319507 320A -0.284203 321A -0.276561 322A -0.273291 323A -0.271707 324A -0.265653 325A -0.247963 326A -0.226434 Virtual: 327A -0.019041 328A -0.014749 329A -0.005768 330A 0.002640 331A 0.005140 332A 0.028764 333A 0.030056 334A 0.032586 335A 0.032715 336A 0.034837 337A 0.038479 338A 0.039451 339A 0.040456 340A 0.042115 341A 0.044607 342A 0.046627 343A 0.049454 344A 0.050109 345A 0.051434 346A 0.052282 347A 0.052381 348A 0.056751 349A 0.057147 350A 0.058120 351A 0.059085 352A 0.061518 353A 0.064711 354A 0.065789 355A 0.067253 356A 0.068438 357A 0.070912 358A 0.071574 359A 0.072054 360A 0.077475 361A 0.079800 362A 0.080556 363A 0.082765 364A 0.084960 365A 0.086698 366A 0.088182 367A 0.088878 368A 0.089942 369A 0.090604 370A 0.091478 371A 0.091824 372A 0.092843 373A 0.093364 374A 0.094609 375A 0.095571 376A 0.097106 377A 0.098715 378A 0.099763 379A 0.100687 380A 0.103356 381A 0.105118 382A 0.107361 383A 0.108466 384A 0.109413 385A 0.112136 386A 0.113324 387A 0.114095 388A 0.114512 389A 0.115405 390A 0.119140 391A 0.119498 392A 0.120183 393A 0.122456 394A 0.123521 395A 0.124701 396A 0.125649 397A 0.127270 398A 0.128225 399A 0.129693 400A 0.130497 401A 0.132205 402A 0.134755 403A 0.134954 404A 0.136050 405A 0.137215 406A 0.140654 407A 0.141478 408A 0.142818 409A 0.143501 410A 0.144228 411A 0.144803 412A 0.145397 413A 0.146527 414A 0.147336 415A 0.148873 416A 0.150325 417A 0.151713 418A 0.151946 419A 0.153657 420A 0.154140 421A 0.154531 422A 0.155035 423A 0.155344 424A 0.156665 425A 0.157576 426A 0.158453 427A 0.159607 428A 0.163109 429A 0.166451 430A 0.167615 431A 0.168867 432A 0.169261 433A 0.170115 434A 0.170719 435A 0.171715 436A 0.173153 437A 0.174006 438A 0.174532 439A 0.176234 440A 0.177606 441A 0.177883 442A 0.178585 443A 0.179346 444A 0.180378 445A 0.180591 446A 0.181147 447A 0.182541 448A 0.184043 449A 0.184532 450A 0.184941 451A 0.185397 452A 0.188308 453A 0.189464 454A 0.189932 455A 0.191061 456A 0.193690 457A 0.194696 458A 0.195036 459A 0.197032 460A 0.197354 461A 0.198079 462A 0.199092 463A 0.200894 464A 0.201573 465A 0.203347 466A 0.203608 467A 0.206056 468A 0.207766 469A 0.207936 470A 0.210128 471A 0.210795 472A 0.211823 473A 0.213007 474A 0.214140 475A 0.214247 476A 0.215172 477A 0.215255 478A 0.216439 479A 0.216830 480A 0.218303 481A 0.218953 482A 0.220396 483A 0.221446 484A 0.222605 485A 0.224251 486A 0.225557 487A 0.226037 488A 0.227437 489A 0.228085 490A 0.230248 491A 0.230572 492A 0.231753 493A 0.232550 494A 0.233523 495A 0.234662 496A 0.235684 497A 0.238728 498A 0.239671 499A 0.241689 500A 0.242078 501A 0.243317 502A 0.244034 503A 0.244495 504A 0.245052 505A 0.248119 506A 0.249130 507A 0.250116 508A 0.251086 509A 0.252086 510A 0.252910 511A 0.254153 512A 0.254755 513A 0.255240 514A 0.256214 515A 0.257695 516A 0.258899 517A 0.259395 518A 0.260865 519A 0.262238 520A 0.264421 521A 0.264945 522A 0.266311 523A 0.266644 524A 0.268588 525A 0.269583 526A 0.271210 527A 0.271434 528A 0.272555 529A 0.273519 530A 0.274252 531A 0.276267 532A 0.278064 533A 0.279524 534A 0.279972 535A 0.280289 536A 0.282318 537A 0.282821 538A 0.284268 539A 0.284491 540A 0.287202 541A 0.287743 542A 0.288184 543A 0.289723 544A 0.290207 545A 0.291188 546A 0.291462 547A 0.292776 548A 0.293457 549A 0.293661 550A 0.294813 551A 0.296024 552A 0.296600 553A 0.297110 554A 0.298013 555A 0.298837 556A 0.299394 557A 0.301520 558A 0.302361 559A 0.302745 560A 0.303696 561A 0.304279 562A 0.304872 563A 0.305761 564A 0.307837 565A 0.308489 566A 0.308643 567A 0.309652 568A 0.310468 569A 0.310960 570A 0.311889 571A 0.312528 572A 0.313593 573A 0.314653 574A 0.315400 575A 0.317667 576A 0.318328 577A 0.320303 578A 0.320407 579A 0.321052 580A 0.321759 581A 0.322879 582A 0.323642 583A 0.324462 584A 0.325427 585A 0.326709 586A 0.326974 587A 0.327573 588A 0.328961 589A 0.329408 590A 0.330861 591A 0.331766 592A 0.332438 593A 0.333017 594A 0.334418 595A 0.334873 596A 0.335801 597A 0.336379 598A 0.337528 599A 0.337911 600A 0.338479 601A 0.339706 602A 0.340276 603A 0.341225 604A 0.341626 605A 0.343704 606A 0.343931 607A 0.344583 608A 0.345201 609A 0.345756 610A 0.347020 611A 0.347546 612A 0.348798 613A 0.349560 614A 0.349778 615A 0.349892 616A 0.350839 617A 0.351717 618A 0.352553 619A 0.353403 620A 0.355273 621A 0.355649 622A 0.356181 623A 0.357358 624A 0.357834 625A 0.358747 626A 0.360034 627A 0.361034 628A 0.361460 629A 0.362464 630A 0.362981 631A 0.364105 632A 0.364518 633A 0.365552 634A 0.366803 635A 0.368348 636A 0.369129 637A 0.369367 638A 0.370221 639A 0.370883 640A 0.371843 641A 0.372237 642A 0.373132 643A 0.374409 644A 0.374720 645A 0.376288 646A 0.377378 647A 0.377642 648A 0.378149 649A 0.379573 650A 0.381080 651A 0.382113 652A 0.382243 653A 0.383002 654A 0.383403 655A 0.384166 656A 0.385140 657A 0.386303 658A 0.387323 659A 0.387575 660A 0.387755 661A 0.388388 662A 0.390248 663A 0.391012 664A 0.391660 665A 0.393357 666A 0.393819 667A 0.394375 668A 0.395649 669A 0.396533 670A 0.397836 671A 0.398487 672A 0.399810 673A 0.400148 674A 0.400581 675A 0.401667 676A 0.402483 677A 0.403427 678A 0.403734 679A 0.405171 680A 0.405404 681A 0.407222 682A 0.407848 683A 0.409067 684A 0.410053 685A 0.411186 686A 0.412406 687A 0.413973 688A 0.414177 689A 0.414541 690A 0.415493 691A 0.416686 692A 0.417595 693A 0.419147 694A 0.419777 695A 0.420380 696A 0.421232 697A 0.422264 698A 0.423713 699A 0.424128 700A 0.424712 701A 0.426058 702A 0.427080 703A 0.427704 704A 0.429107 705A 0.430221 706A 0.430388 707A 0.431567 708A 0.432046 709A 0.432298 710A 0.433220 711A 0.435111 712A 0.435955 713A 0.436934 714A 0.437603 715A 0.439018 716A 0.439259 717A 0.440589 718A 0.441349 719A 0.442693 720A 0.443934 721A 0.444464 722A 0.445224 723A 0.445723 724A 0.446016 725A 0.447605 726A 0.448997 727A 0.449659 728A 0.450223 729A 0.450886 730A 0.452293 731A 0.453179 732A 0.454301 733A 0.455289 734A 0.455902 735A 0.456590 736A 0.456818 737A 0.458597 738A 0.458918 739A 0.460786 740A 0.461687 741A 0.463079 742A 0.463558 743A 0.464665 744A 0.465939 745A 0.466267 746A 0.468106 747A 0.469810 748A 0.471303 749A 0.471859 750A 0.472447 751A 0.473359 752A 0.474108 753A 0.474361 754A 0.476309 755A 0.476562 756A 0.478998 757A 0.479646 758A 0.481045 759A 0.482220 760A 0.483644 761A 0.484046 762A 0.484354 763A 0.486683 764A 0.487680 765A 0.488928 766A 0.490966 767A 0.491647 768A 0.492736 769A 0.493380 770A 0.494107 771A 0.494997 772A 0.496558 773A 0.496728 774A 0.497581 775A 0.498445 776A 0.499701 777A 0.500367 778A 0.500989 779A 0.503050 780A 0.504241 781A 0.504615 782A 0.505806 783A 0.506956 784A 0.507583 785A 0.509148 786A 0.510156 787A 0.512793 788A 0.513465 789A 0.514658 790A 0.515631 791A 0.516099 792A 0.516163 793A 0.518877 794A 0.520209 795A 0.521342 796A 0.522584 797A 0.524484 798A 0.525348 799A 0.527942 800A 0.528298 801A 0.530014 802A 0.532092 803A 0.532608 804A 0.533857 805A 0.535682 806A 0.537325 807A 0.538809 808A 0.539429 809A 0.541272 810A 0.542842 811A 0.544153 812A 0.545193 813A 0.547023 814A 0.548523 815A 0.550088 816A 0.551094 817A 0.552973 818A 0.554000 819A 0.555195 820A 0.556814 821A 0.559087 822A 0.559973 823A 0.561722 824A 0.563857 825A 0.565044 826A 0.566020 827A 0.567316 828A 0.568452 829A 0.570254 830A 0.570722 831A 0.572868 832A 0.573931 833A 0.576107 834A 0.579762 835A 0.580360 836A 0.581488 837A 0.581865 838A 0.583007 839A 0.583924 840A 0.585107 841A 0.586688 842A 0.589134 843A 0.589869 844A 0.592400 845A 0.593189 846A 0.593917 847A 0.595948 848A 0.596587 849A 0.597579 850A 0.599642 851A 0.600499 852A 0.601532 853A 0.601827 854A 0.602941 855A 0.605002 856A 0.606210 857A 0.607850 858A 0.609338 859A 0.610000 860A 0.610715 861A 0.612165 862A 0.612694 863A 0.615163 864A 0.615806 865A 0.616871 866A 0.617572 867A 0.619113 868A 0.619716 869A 0.620063 870A 0.622274 871A 0.623352 872A 0.623991 873A 0.625252 874A 0.626209 875A 0.628239 876A 0.629110 877A 0.631149 878A 0.632128 879A 0.633207 880A 0.633664 881A 0.635502 882A 0.636780 883A 0.637803 884A 0.638261 885A 0.640033 886A 0.642574 887A 0.643033 888A 0.643786 889A 0.644982 890A 0.647649 891A 0.648819 892A 0.651189 893A 0.651924 894A 0.653304 895A 0.653741 896A 0.655149 897A 0.656261 898A 0.658727 899A 0.660691 900A 0.661362 901A 0.662796 902A 0.664059 903A 0.664946 904A 0.665266 905A 0.666526 906A 0.667705 907A 0.668905 908A 0.670281 909A 0.671563 910A 0.672231 911A 0.673481 912A 0.673708 913A 0.674829 914A 0.676075 915A 0.677296 916A 0.678468 917A 0.679533 918A 0.680971 919A 0.681748 920A 0.682922 921A 0.684275 922A 0.685104 923A 0.685868 924A 0.687209 925A 0.688316 926A 0.689173 927A 0.690022 928A 0.690277 929A 0.692744 930A 0.693885 931A 0.694916 932A 0.695792 933A 0.696815 934A 0.697468 935A 0.697980 936A 0.699130 937A 0.700171 938A 0.700887 939A 0.702727 940A 0.703827 941A 0.704410 942A 0.705704 943A 0.706921 944A 0.707562 945A 0.708865 946A 0.710463 947A 0.711789 948A 0.713013 949A 0.713405 950A 0.714083 951A 0.715317 952A 0.715965 953A 0.716803 954A 0.718095 955A 0.719481 956A 0.720805 957A 0.721241 958A 0.721745 959A 0.723279 960A 0.723606 961A 0.724480 962A 0.725321 963A 0.726106 964A 0.726977 965A 0.727871 966A 0.729104 967A 0.729423 968A 0.730604 969A 0.730879 970A 0.731331 971A 0.733155 972A 0.733468 973A 0.734667 974A 0.735738 975A 0.737038 976A 0.737948 977A 0.738337 978A 0.738966 979A 0.739462 980A 0.740687 981A 0.742234 982A 0.743214 983A 0.743506 984A 0.745533 985A 0.746072 986A 0.746694 987A 0.746845 988A 0.747223 989A 0.748696 990A 0.748850 991A 0.751067 992A 0.752007 993A 0.752348 994A 0.753873 995A 0.755532 996A 0.757223 997A 0.757369 998A 0.758642 999A 0.759913 1000A 0.760809 1001A 0.761633 1002A 0.762696 1003A 0.763872 1004A 0.764206 1005A 0.765281 1006A 0.765756 1007A 0.767050 1008A 0.768276 1009A 0.770248 1010A 0.771734 1011A 0.772562 1012A 0.773487 1013A 0.774494 1014A 0.775202 1015A 0.776376 1016A 0.777643 1017A 0.779018 1018A 0.779489 1019A 0.780318 1020A 0.781391 1021A 0.782100 1022A 0.784844 1023A 0.785596 1024A 0.786670 1025A 0.788063 1026A 0.788612 1027A 0.790047 1028A 0.791844 1029A 0.792584 1030A 0.793191 1031A 0.793846 1032A 0.794790 1033A 0.796515 1034A 0.797681 1035A 0.800294 1036A 0.800442 1037A 0.801430 1038A 0.802052 1039A 0.804136 1040A 0.806427 1041A 0.806742 1042A 0.808628 1043A 0.809609 1044A 0.809971 1045A 0.812014 1046A 0.812488 1047A 0.813408 1048A 0.813948 1049A 0.814673 1050A 0.815933 1051A 0.817602 1052A 0.817967 1053A 0.820893 1054A 0.821746 1055A 0.823185 1056A 0.823324 1057A 0.824418 1058A 0.825528 1059A 0.826693 1060A 0.827016 1061A 0.828472 1062A 0.829352 1063A 0.829903 1064A 0.832440 1065A 0.832609 1066A 0.834957 1067A 0.835400 1068A 0.836339 1069A 0.837255 1070A 0.839194 1071A 0.839270 1072A 0.840392 1073A 0.840847 1074A 0.842379 1075A 0.842508 1076A 0.844939 1077A 0.845318 1078A 0.846327 1079A 0.847157 1080A 0.847314 1081A 0.848780 1082A 0.849748 1083A 0.851024 1084A 0.851994 1085A 0.852668 1086A 0.854754 1087A 0.855268 1088A 0.856323 1089A 0.856875 1090A 0.858503 1091A 0.859532 1092A 0.860848 1093A 0.861439 1094A 0.862563 1095A 0.864134 1096A 0.864437 1097A 0.865243 1098A 0.867935 1099A 0.869054 1100A 0.870065 1101A 0.871087 1102A 0.871491 1103A 0.872931 1104A 0.873416 1105A 0.873488 1106A 0.874597 1107A 0.876480 1108A 0.877746 1109A 0.879269 1110A 0.881414 1111A 0.882397 1112A 0.883368 1113A 0.884552 1114A 0.885683 1115A 0.887690 1116A 0.888788 1117A 0.891185 1118A 0.892935 1119A 0.893729 1120A 0.895349 1121A 0.896985 1122A 0.898649 1123A 0.899721 1124A 0.900507 1125A 0.901869 1126A 0.902192 1127A 0.902610 1128A 0.904116 1129A 0.906722 1130A 0.908112 1131A 0.908343 1132A 0.911997 1133A 0.912347 1134A 0.912677 1135A 0.913530 1136A 0.915566 1137A 0.917166 1138A 0.918163 1139A 0.919412 1140A 0.919981 1141A 0.921042 1142A 0.921619 1143A 0.923097 1144A 0.924323 1145A 0.926358 1146A 0.927646 1147A 0.929095 1148A 0.929243 1149A 0.932001 1150A 0.932749 1151A 0.933624 1152A 0.935146 1153A 0.935892 1154A 0.937996 1155A 0.939073 1156A 0.940025 1157A 0.941773 1158A 0.942286 1159A 0.943096 1160A 0.945756 1161A 0.946040 1162A 0.946872 1163A 0.947610 1164A 0.948225 1165A 0.948541 1166A 0.949700 1167A 0.949827 1168A 0.950430 1169A 0.952269 1170A 0.952410 1171A 0.952976 1172A 0.954292 1173A 0.956347 1174A 0.956668 1175A 0.958115 1176A 0.959860 1177A 0.961492 1178A 0.962236 1179A 0.963424 1180A 0.965992 1181A 0.966718 1182A 0.968135 1183A 0.969020 1184A 0.970537 1185A 0.971173 1186A 0.971848 1187A 0.972904 1188A 0.974297 1189A 0.975365 1190A 0.976624 1191A 0.977609 1192A 0.979173 1193A 0.979816 1194A 0.982383 1195A 0.983559 1196A 0.984507 1197A 0.986931 1198A 0.987274 1199A 0.988055 1200A 0.988718 1201A 0.989930 1202A 0.991075 1203A 0.992505 1204A 0.994820 1205A 0.997942 1206A 0.999082 1207A 1.000802 1208A 1.001433 1209A 1.003527 1210A 1.005061 1211A 1.005370 1212A 1.007357 1213A 1.008398 1214A 1.008574 1215A 1.010260 1216A 1.010670 1217A 1.011149 1218A 1.012496 1219A 1.014327 1220A 1.015081 1221A 1.017461 1222A 1.019340 1223A 1.020672 1224A 1.021821 1225A 1.022813 1226A 1.024431 1227A 1.024463 1228A 1.026477 1229A 1.027498 1230A 1.029691 1231A 1.031199 1232A 1.033245 1233A 1.036831 1234A 1.037332 1235A 1.038478 1236A 1.039043 1237A 1.040072 1238A 1.041689 1239A 1.045643 1240A 1.045781 1241A 1.047335 1242A 1.048503 1243A 1.049832 1244A 1.051666 1245A 1.052825 1246A 1.054300 1247A 1.056061 1248A 1.059065 1249A 1.060283 1250A 1.060991 1251A 1.061770 1252A 1.063392 1253A 1.065456 1254A 1.066295 1255A 1.067000 1256A 1.067191 1257A 1.069368 1258A 1.069564 1259A 1.071532 1260A 1.073423 1261A 1.074936 1262A 1.076732 1263A 1.077927 1264A 1.079578 1265A 1.081585 1266A 1.082330 1267A 1.084352 1268A 1.084904 1269A 1.085724 1270A 1.087777 1271A 1.088995 1272A 1.090483 1273A 1.091025 1274A 1.093527 1275A 1.094342 1276A 1.095994 1277A 1.097450 1278A 1.098090 1279A 1.100404 1280A 1.101872 1281A 1.105642 1282A 1.107666 1283A 1.109283 1284A 1.111450 1285A 1.112445 1286A 1.115816 1287A 1.116831 1288A 1.117985 1289A 1.119301 1290A 1.120609 1291A 1.122124 1292A 1.124628 1293A 1.126079 1294A 1.128767 1295A 1.128990 1296A 1.132629 1297A 1.134476 1298A 1.135976 1299A 1.136349 1300A 1.140120 1301A 1.140486 1302A 1.141831 1303A 1.142874 1304A 1.145673 1305A 1.146294 1306A 1.148019 1307A 1.150596 1308A 1.150654 1309A 1.153692 1310A 1.153773 1311A 1.154722 1312A 1.155874 1313A 1.158322 1314A 1.160507 1315A 1.161721 1316A 1.163497 1317A 1.165519 1318A 1.166086 1319A 1.168387 1320A 1.170735 1321A 1.171177 1322A 1.171869 1323A 1.174469 1324A 1.175498 1325A 1.178380 1326A 1.178902 1327A 1.180885 1328A 1.181701 1329A 1.183652 1330A 1.185418 1331A 1.186247 1332A 1.188314 1333A 1.191444 1334A 1.192911 1335A 1.194361 1336A 1.197013 1337A 1.198977 1338A 1.200327 1339A 1.202220 1340A 1.204911 1341A 1.208234 1342A 1.209261 1343A 1.211347 1344A 1.213072 1345A 1.216202 1346A 1.216905 1347A 1.217853 1348A 1.219663 1349A 1.221082 1350A 1.222968 1351A 1.225477 1352A 1.226569 1353A 1.227015 1354A 1.231573 1355A 1.232564 1356A 1.233759 1357A 1.235227 1358A 1.237566 1359A 1.240410 1360A 1.242883 1361A 1.244297 1362A 1.247584 1363A 1.248875 1364A 1.250782 1365A 1.252296 1366A 1.253989 1367A 1.255337 1368A 1.257183 1369A 1.257841 1370A 1.260558 1371A 1.262149 1372A 1.264826 1373A 1.265859 1374A 1.267384 1375A 1.268215 1376A 1.270167 1377A 1.271579 1378A 1.272068 1379A 1.275014 1380A 1.276763 1381A 1.277552 1382A 1.278836 1383A 1.280298 1384A 1.282743 1385A 1.283418 1386A 1.286277 1387A 1.288547 1388A 1.289760 1389A 1.290888 1390A 1.292691 1391A 1.294633 1392A 1.296970 1393A 1.299153 1394A 1.301562 1395A 1.304298 1396A 1.305028 1397A 1.307510 1398A 1.308666 1399A 1.309819 1400A 1.312413 1401A 1.315502 1402A 1.317180 1403A 1.318053 1404A 1.319820 1405A 1.322111 1406A 1.325099 1407A 1.328722 1408A 1.330090 1409A 1.332953 1410A 1.334452 1411A 1.335365 1412A 1.340437 1413A 1.341375 1414A 1.343653 1415A 1.345871 1416A 1.347178 1417A 1.347885 1418A 1.348962 1419A 1.351112 1420A 1.352819 1421A 1.355494 1422A 1.356094 1423A 1.358984 1424A 1.362045 1425A 1.363517 1426A 1.366476 1427A 1.367444 1428A 1.369671 1429A 1.372978 1430A 1.374254 1431A 1.376494 1432A 1.377399 1433A 1.378672 1434A 1.381820 1435A 1.386653 1436A 1.388705 1437A 1.390419 1438A 1.393334 1439A 1.396614 1440A 1.399253 1441A 1.399940 1442A 1.402064 1443A 1.405922 1444A 1.406239 1445A 1.410534 1446A 1.413541 1447A 1.416708 1448A 1.418131 1449A 1.420779 1450A 1.421486 1451A 1.425966 1452A 1.428468 1453A 1.428968 1454A 1.431423 1455A 1.431857 1456A 1.433256 1457A 1.434709 1458A 1.435847 1459A 1.439419 1460A 1.440789 1461A 1.441470 1462A 1.443898 1463A 1.445167 1464A 1.448395 1465A 1.451020 1466A 1.452098 1467A 1.454146 1468A 1.454803 1469A 1.457176 1470A 1.458178 1471A 1.462738 1472A 1.464461 1473A 1.466201 1474A 1.467567 1475A 1.469492 1476A 1.471073 1477A 1.472242 1478A 1.474314 1479A 1.475287 1480A 1.475959 1481A 1.481817 1482A 1.485141 1483A 1.487846 1484A 1.489871 1485A 1.490844 1486A 1.492496 1487A 1.493016 1488A 1.495994 1489A 1.497893 1490A 1.500948 1491A 1.503961 1492A 1.504897 1493A 1.506917 1494A 1.508746 1495A 1.510076 1496A 1.511608 1497A 1.512297 1498A 1.514631 1499A 1.516344 1500A 1.517546 1501A 1.518499 1502A 1.519805 1503A 1.522564 1504A 1.524304 1505A 1.525555 1506A 1.527280 1507A 1.529218 1508A 1.530428 1509A 1.531726 1510A 1.533813 1511A 1.534937 1512A 1.535511 1513A 1.538024 1514A 1.539399 1515A 1.539964 1516A 1.540837 1517A 1.543267 1518A 1.544348 1519A 1.545384 1520A 1.546296 1521A 1.547611 1522A 1.549046 1523A 1.550611 1524A 1.553263 1525A 1.553483 1526A 1.555652 1527A 1.556310 1528A 1.556697 1529A 1.559589 1530A 1.560065 1531A 1.561524 1532A 1.564178 1533A 1.564443 1534A 1.567490 1535A 1.571066 1536A 1.571283 1537A 1.572151 1538A 1.573772 1539A 1.574709 1540A 1.574928 1541A 1.578459 1542A 1.579802 1543A 1.581058 1544A 1.583540 1545A 1.585913 1546A 1.586825 1547A 1.589535 1548A 1.591328 1549A 1.592466 1550A 1.593549 1551A 1.594804 1552A 1.596527 1553A 1.597749 1554A 1.599465 1555A 1.600284 1556A 1.601766 1557A 1.603041 1558A 1.604094 1559A 1.605482 1560A 1.606586 1561A 1.607635 1562A 1.610099 1563A 1.610751 1564A 1.613318 1565A 1.613825 1566A 1.615766 1567A 1.617095 1568A 1.618918 1569A 1.619601 1570A 1.621966 1571A 1.622808 1572A 1.624164 1573A 1.627987 1574A 1.628184 1575A 1.630785 1576A 1.633447 1577A 1.634435 1578A 1.635086 1579A 1.637224 1580A 1.639398 1581A 1.641471 1582A 1.641863 1583A 1.643135 1584A 1.644557 1585A 1.646871 1586A 1.647980 1587A 1.648873 1588A 1.651329 1589A 1.653538 1590A 1.656320 1591A 1.656911 1592A 1.659992 1593A 1.660748 1594A 1.662748 1595A 1.665365 1596A 1.667743 1597A 1.669604 1598A 1.670706 1599A 1.671097 1600A 1.673230 1601A 1.675472 1602A 1.677022 1603A 1.680422 1604A 1.681555 1605A 1.684368 1606A 1.686109 1607A 1.687230 1608A 1.689580 1609A 1.691097 1610A 1.691297 1611A 1.694642 1612A 1.695089 1613A 1.695910 1614A 1.700024 1615A 1.701847 1616A 1.703323 1617A 1.706652 1618A 1.707291 1619A 1.709316 1620A 1.710742 1621A 1.713165 1622A 1.714649 1623A 1.718427 1624A 1.720402 1625A 1.721303 1626A 1.723245 1627A 1.724418 1628A 1.728149 1629A 1.728707 1630A 1.730284 1631A 1.734005 1632A 1.736372 1633A 1.737967 1634A 1.738651 1635A 1.739165 1636A 1.741757 1637A 1.743750 1638A 1.745413 1639A 1.746930 1640A 1.749143 1641A 1.751538 1642A 1.753748 1643A 1.755240 1644A 1.756928 1645A 1.757711 1646A 1.759114 1647A 1.760671 1648A 1.762293 1649A 1.763771 1650A 1.765191 1651A 1.766230 1652A 1.767984 1653A 1.768787 1654A 1.769951 1655A 1.771905 1656A 1.773894 1657A 1.774819 1658A 1.778288 1659A 1.779287 1660A 1.781036 1661A 1.784675 1662A 1.785191 1663A 1.787842 1664A 1.789010 1665A 1.790016 1666A 1.790742 1667A 1.792668 1668A 1.794103 1669A 1.794977 1670A 1.795705 1671A 1.796763 1672A 1.799493 1673A 1.799954 1674A 1.802330 1675A 1.803174 1676A 1.804386 1677A 1.806529 1678A 1.807921 1679A 1.810052 1680A 1.810832 1681A 1.813619 1682A 1.815546 1683A 1.817789 1684A 1.818614 1685A 1.819419 1686A 1.820684 1687A 1.821670 1688A 1.822015 1689A 1.825510 1690A 1.828492 1691A 1.828897 1692A 1.830566 1693A 1.831377 1694A 1.832828 1695A 1.833093 1696A 1.835124 1697A 1.837004 1698A 1.838749 1699A 1.839194 1700A 1.840546 1701A 1.841666 1702A 1.844202 1703A 1.845049 1704A 1.846102 1705A 1.848147 1706A 1.848524 1707A 1.850106 1708A 1.851073 1709A 1.851991 1710A 1.855438 1711A 1.857850 1712A 1.858532 1713A 1.860167 1714A 1.861652 1715A 1.862997 1716A 1.864773 1717A 1.865778 1718A 1.866558 1719A 1.867592 1720A 1.869222 1721A 1.870050 1722A 1.871593 1723A 1.874404 1724A 1.875376 1725A 1.875421 1726A 1.878595 1727A 1.879526 1728A 1.881390 1729A 1.882602 1730A 1.884139 1731A 1.885175 1732A 1.886161 1733A 1.888129 1734A 1.889012 1735A 1.890068 1736A 1.890467 1737A 1.893696 1738A 1.895464 1739A 1.895676 1740A 1.897127 1741A 1.898954 1742A 1.899913 1743A 1.901633 1744A 1.904124 1745A 1.904574 1746A 1.905030 1747A 1.907866 1748A 1.909474 1749A 1.910626 1750A 1.912225 1751A 1.913065 1752A 1.914570 1753A 1.915291 1754A 1.918119 1755A 1.918581 1756A 1.920592 1757A 1.921726 1758A 1.925087 1759A 1.925578 1760A 1.926272 1761A 1.929658 1762A 1.930945 1763A 1.931553 1764A 1.932824 1765A 1.933841 1766A 1.934342 1767A 1.936675 1768A 1.938545 1769A 1.941068 1770A 1.941634 1771A 1.942008 1772A 1.943403 1773A 1.946293 1774A 1.946923 1775A 1.949630 1776A 1.951070 1777A 1.951534 1778A 1.954284 1779A 1.956455 1780A 1.958011 1781A 1.959023 1782A 1.959505 1783A 1.960590 1784A 1.963222 1785A 1.965281 1786A 1.966357 1787A 1.967502 1788A 1.969831 1789A 1.970603 1790A 1.971774 1791A 1.974862 1792A 1.976500 1793A 1.977942 1794A 1.979232 1795A 1.979833 1796A 1.981978 1797A 1.982791 1798A 1.983900 1799A 1.985446 1800A 1.987112 1801A 1.991077 1802A 1.992051 1803A 1.992845 1804A 1.995762 1805A 1.996002 1806A 1.996330 1807A 1.999064 1808A 1.999950 1809A 2.003433 1810A 2.004855 1811A 2.006608 1812A 2.007411 1813A 2.010727 1814A 2.011771 1815A 2.012673 1816A 2.015220 1817A 2.015350 1818A 2.017100 1819A 2.019000 1820A 2.020546 1821A 2.023892 1822A 2.025304 1823A 2.026064 1824A 2.027522 1825A 2.027851 1826A 2.030048 1827A 2.032720 1828A 2.033858 1829A 2.035165 1830A 2.035557 1831A 2.037853 1832A 2.038932 1833A 2.040691 1834A 2.043173 1835A 2.043826 1836A 2.045752 1837A 2.046633 1838A 2.048214 1839A 2.049147 1840A 2.051106 1841A 2.052327 1842A 2.053873 1843A 2.056057 1844A 2.056673 1845A 2.059215 1846A 2.059875 1847A 2.061516 1848A 2.063020 1849A 2.063976 1850A 2.065670 1851A 2.066122 1852A 2.067260 1853A 2.068585 1854A 2.068732 1855A 2.070569 1856A 2.072271 1857A 2.073524 1858A 2.074482 1859A 2.075161 1860A 2.077482 1861A 2.078929 1862A 2.079487 1863A 2.081661 1864A 2.084863 1865A 2.086025 1866A 2.087555 1867A 2.088222 1868A 2.088395 1869A 2.089337 1870A 2.090782 1871A 2.092234 1872A 2.093456 1873A 2.094635 1874A 2.095738 1875A 2.097750 1876A 2.098993 1877A 2.100623 1878A 2.102075 1879A 2.103506 1880A 2.103797 1881A 2.105030 1882A 2.107196 1883A 2.108388 1884A 2.109433 1885A 2.109862 1886A 2.111344 1887A 2.112791 1888A 2.114695 1889A 2.114885 1890A 2.116884 1891A 2.118022 1892A 2.119001 1893A 2.120484 1894A 2.122385 1895A 2.122520 1896A 2.125045 1897A 2.126534 1898A 2.127392 1899A 2.129877 1900A 2.131197 1901A 2.132209 1902A 2.133400 1903A 2.134542 1904A 2.135420 1905A 2.137918 1906A 2.138213 1907A 2.139832 1908A 2.142340 1909A 2.143280 1910A 2.143793 1911A 2.145647 1912A 2.147527 1913A 2.149267 1914A 2.150122 1915A 2.150965 1916A 2.152302 1917A 2.153183 1918A 2.153802 1919A 2.155963 1920A 2.158866 1921A 2.159715 1922A 2.160611 1923A 2.163577 1924A 2.165682 1925A 2.166461 1926A 2.167130 1927A 2.168729 1928A 2.171363 1929A 2.171820 1930A 2.174087 1931A 2.174156 1932A 2.177472 1933A 2.179474 1934A 2.180218 1935A 2.180653 1936A 2.183003 1937A 2.184000 1938A 2.185608 1939A 2.188076 1940A 2.188432 1941A 2.190367 1942A 2.191274 1943A 2.193310 1944A 2.194513 1945A 2.198761 1946A 2.200952 1947A 2.204276 1948A 2.204554 1949A 2.206425 1950A 2.207236 1951A 2.209476 1952A 2.211228 1953A 2.212611 1954A 2.213821 1955A 2.215776 1956A 2.216843 1957A 2.219127 1958A 2.220235 1959A 2.222709 1960A 2.223759 1961A 2.225292 1962A 2.227649 1963A 2.229618 1964A 2.231528 1965A 2.232454 1966A 2.233076 1967A 2.235657 1968A 2.236358 1969A 2.237657 1970A 2.241493 1971A 2.243336 1972A 2.245366 1973A 2.248044 1974A 2.252510 1975A 2.253119 1976A 2.255207 1977A 2.256879 1978A 2.258251 1979A 2.259483 1980A 2.260758 1981A 2.263262 1982A 2.265039 1983A 2.266087 1984A 2.267056 1985A 2.267949 1986A 2.272633 1987A 2.273966 1988A 2.276188 1989A 2.277402 1990A 2.280771 1991A 2.283419 1992A 2.284345 1993A 2.286558 1994A 2.287553 1995A 2.289939 1996A 2.291679 1997A 2.292499 1998A 2.294733 1999A 2.295681 2000A 2.297516 2001A 2.299149 2002A 2.301066 2003A 2.302346 2004A 2.305007 2005A 2.306908 2006A 2.308278 2007A 2.308664 2008A 2.311144 2009A 2.314700 2010A 2.315299 2011A 2.317212 2012A 2.318423 2013A 2.320258 2014A 2.321518 2015A 2.323193 2016A 2.325374 2017A 2.328718 2018A 2.329164 2019A 2.331742 2020A 2.333521 2021A 2.335619 2022A 2.338139 2023A 2.338964 2024A 2.340811 2025A 2.343671 2026A 2.344479 2027A 2.345688 2028A 2.349219 2029A 2.349987 2030A 2.351581 2031A 2.353057 2032A 2.356849 2033A 2.359372 2034A 2.360072 2035A 2.361933 2036A 2.364404 2037A 2.366100 2038A 2.368422 2039A 2.369909 2040A 2.370491 2041A 2.370788 2042A 2.374778 2043A 2.376404 2044A 2.378575 2045A 2.382107 2046A 2.382925 2047A 2.385866 2048A 2.387140 2049A 2.388441 2050A 2.390251 2051A 2.390588 2052A 2.394124 2053A 2.395443 2054A 2.397468 2055A 2.398898 2056A 2.403812 2057A 2.403911 2058A 2.407489 2059A 2.409550 2060A 2.413269 2061A 2.415798 2062A 2.416737 2063A 2.418454 2064A 2.418961 2065A 2.422799 2066A 2.424493 2067A 2.428053 2068A 2.430115 2069A 2.430930 2070A 2.432593 2071A 2.434060 2072A 2.440254 2073A 2.442954 2074A 2.443950 2075A 2.445896 2076A 2.447382 2077A 2.448162 2078A 2.449916 2079A 2.452966 2080A 2.455831 2081A 2.456627 2082A 2.457242 2083A 2.459220 2084A 2.461219 2085A 2.462213 2086A 2.463587 2087A 2.466842 2088A 2.470284 2089A 2.471645 2090A 2.474512 2091A 2.477875 2092A 2.479816 2093A 2.481364 2094A 2.482939 2095A 2.485057 2096A 2.485968 2097A 2.487074 2098A 2.489693 2099A 2.491849 2100A 2.493529 2101A 2.495197 2102A 2.497298 2103A 2.498916 2104A 2.502657 2105A 2.503426 2106A 2.506707 2107A 2.509401 2108A 2.509582 2109A 2.513333 2110A 2.515970 2111A 2.517851 2112A 2.519649 2113A 2.521181 2114A 2.522130 2115A 2.523572 2116A 2.527934 2117A 2.530468 2118A 2.531319 2119A 2.533731 2120A 2.536359 2121A 2.536796 2122A 2.539939 2123A 2.542322 2124A 2.548092 2125A 2.552112 2126A 2.553242 2127A 2.556921 2128A 2.557860 2129A 2.563117 2130A 2.566398 2131A 2.567168 2132A 2.568429 2133A 2.570662 2134A 2.572713 2135A 2.577133 2136A 2.580367 2137A 2.585197 2138A 2.589295 2139A 2.590906 2140A 2.594482 2141A 2.598539 2142A 2.598740 2143A 2.601592 2144A 2.604272 2145A 2.606629 2146A 2.611058 2147A 2.614218 2148A 2.617272 2149A 2.620090 2150A 2.623180 2151A 2.624349 2152A 2.629728 2153A 2.630385 2154A 2.633041 2155A 2.634402 2156A 2.638904 2157A 2.641377 2158A 2.643267 2159A 2.646912 2160A 2.648695 2161A 2.650909 2162A 2.654803 2163A 2.656186 2164A 2.658118 2165A 2.660870 2166A 2.663390 2167A 2.664661 2168A 2.666600 2169A 2.668506 2170A 2.670779 2171A 2.673641 2172A 2.675156 2173A 2.677416 2174A 2.678035 2175A 2.679723 2176A 2.682117 2177A 2.685377 2178A 2.685794 2179A 2.690756 2180A 2.690814 2181A 2.695755 2182A 2.697888 2183A 2.703439 2184A 2.704899 2185A 2.708496 2186A 2.711032 2187A 2.713386 2188A 2.716991 2189A 2.718954 2190A 2.720957 2191A 2.722190 2192A 2.727703 2193A 2.730852 2194A 2.732979 2195A 2.734522 2196A 2.738354 2197A 2.741014 2198A 2.743404 2199A 2.747101 2200A 2.750063 2201A 2.755863 2202A 2.757696 2203A 2.761343 2204A 2.764223 2205A 2.766704 2206A 2.771081 2207A 2.774222 2208A 2.774952 2209A 2.781123 2210A 2.783567 2211A 2.785533 2212A 2.788333 2213A 2.789503 2214A 2.793223 2215A 2.795842 2216A 2.798991 2217A 2.800650 2218A 2.801868 2219A 2.806575 2220A 2.809630 2221A 2.813073 2222A 2.815640 2223A 2.816948 2224A 2.820672 2225A 2.824071 2226A 2.828502 2227A 2.829915 2228A 2.837246 2229A 2.844094 2230A 2.847943 2231A 2.852489 2232A 2.854539 2233A 2.857854 2234A 2.858751 2235A 2.861196 2236A 2.867070 2237A 2.872467 2238A 2.874323 2239A 2.876235 2240A 2.879381 2241A 2.885646 2242A 2.887693 2243A 2.890109 2244A 2.891439 2245A 2.894882 2246A 2.898714 2247A 2.900540 2248A 2.902001 2249A 2.905134 2250A 2.906508 2251A 2.909437 2252A 2.914506 2253A 2.917762 2254A 2.920132 2255A 2.921766 2256A 2.925339 2257A 2.929184 2258A 2.932883 2259A 2.935529 2260A 2.936344 2261A 2.940148 2262A 2.941488 2263A 2.943277 2264A 2.945850 2265A 2.948696 2266A 2.952262 2267A 2.958518 2268A 2.959323 2269A 2.962401 2270A 2.970461 2271A 2.971395 2272A 2.972723 2273A 2.975490 2274A 2.978012 2275A 2.983216 2276A 2.988871 2277A 2.990241 2278A 2.993501 2279A 2.997755 2280A 3.003664 2281A 3.007226 2282A 3.009726 2283A 3.015016 2284A 3.020021 2285A 3.025516 2286A 3.028307 2287A 3.031628 2288A 3.035347 2289A 3.037461 2290A 3.038875 2291A 3.042602 2292A 3.048489 2293A 3.049898 2294A 3.050932 2295A 3.052789 2296A 3.055483 2297A 3.059792 2298A 3.061370 2299A 3.066362 2300A 3.070428 2301A 3.074400 2302A 3.075055 2303A 3.078622 2304A 3.082969 2305A 3.088030 2306A 3.093032 2307A 3.095725 2308A 3.096768 2309A 3.100261 2310A 3.103616 2311A 3.106442 2312A 3.111916 2313A 3.117134 2314A 3.125432 2315A 3.132644 2316A 3.135611 2317A 3.139493 2318A 3.144741 2319A 3.148379 2320A 3.150608 2321A 3.152807 2322A 3.160182 2323A 3.164740 2324A 3.172995 2325A 3.176757 2326A 3.181080 2327A 3.181534 2328A 3.190248 2329A 3.196967 2330A 3.199988 2331A 3.206260 2332A 3.209451 2333A 3.210862 2334A 3.212481 2335A 3.213224 2336A 3.217026 2337A 3.219654 2338A 3.221437 2339A 3.223938 2340A 3.231286 2341A 3.240704 2342A 3.241833 2343A 3.244080 2344A 3.251474 2345A 3.253217 2346A 3.259418 2347A 3.271381 2348A 3.278436 2349A 3.287451 2350A 3.292819 2351A 3.298031 2352A 3.306579 2353A 3.317467 2354A 3.324952 2355A 3.330951 2356A 3.343356 2357A 3.348162 2358A 3.350975 2359A 3.353651 2360A 3.356299 2361A 3.359272 2362A 3.364658 2363A 3.366273 2364A 3.371135 2365A 3.386334 2366A 3.411730 2367A 3.413921 2368A 3.418639 2369A 3.425015 2370A 3.427863 2371A 3.431147 2372A 3.434281 2373A 3.437225 2374A 3.450738 2375A 3.457496 2376A 3.460924 2377A 3.466349 2378A 3.501613 2379A 3.511266 2380A 3.514079 2381A 3.527576 2382A 3.533125 2383A 3.539466 2384A 3.545857 2385A 3.567825 2386A 3.582377 2387A 3.588748 2388A 3.590478 2389A 3.599216 2390A 3.603173 2391A 3.609041 2392A 3.621947 2393A 3.672306 2394A 3.673963 2395A 3.687684 2396A 3.702649 2397A 3.717820 2398A 3.725635 2399A 3.732490 2400A 3.747802 2401A 3.753502 2402A 3.762698 2403A 3.771634 2404A 3.781290 2405A 3.794050 2406A 3.815759 2407A 3.819750 2408A 3.821147 2409A 3.833103 2410A 3.841505 2411A 3.858719 2412A 3.864506 2413A 3.872552 2414A 3.881332 2415A 3.886976 2416A 3.902776 2417A 3.910788 2418A 3.921943 2419A 3.933750 2420A 3.946894 2421A 3.949061 2422A 3.980925 2423A 3.983814 2424A 4.004592 2425A 4.029183 2426A 4.045265 2427A 4.065218 2428A 4.083873 2429A 4.112616 2430A 4.135665 2431A 4.154466 2432A 4.165277 2433A 4.169641 2434A 4.178293 2435A 4.208922 2436A 4.227279 2437A 4.231854 2438A 4.260744 2439A 4.281481 2440A 4.312266 2441A 4.353263 2442A 4.359912 2443A 4.406475 2444A 4.419420 2445A 4.441598 2446A 4.459756 2447A 4.477785 2448A 4.510380 2449A 4.521405 2450A 4.569874 2451A 4.593561 2452A 4.625451 2453A 4.650622 2454A 4.664299 2455A 4.694806 2456A 4.718349 2457A 4.747689 2458A 4.780441 2459A 4.803599 2460A 4.861563 2461A 4.879321 2462A 4.906792 2463A 4.922978 2464A 4.975890 2465A 4.987293 2466A 5.015906 2467A 5.040191 2468A 5.053972 2469A 5.113588 2470A 5.144470 2471A 5.206219 2472A 5.231854 2473A 5.250730 2474A 5.265748 2475A 5.304445 2476A 5.316623 2477A 5.324192 2478A 5.427775 2479A 5.473168 2480A 5.497032 2481A 5.573167 2482A 5.615815 2483A 5.644336 2484A 5.678379 2485A 5.839050 2486A 5.912157 2487A 6.030331 2488A 6.294446 2489A 6.345578 2490A 6.477995 2491A 6.789304 2492A 6.913803 2493A 7.012313 2494A 7.134477 2495A 7.284644 2496A 7.375690 2497A 7.469372 2498A 7.510985 2499A 7.525225 2500A 7.573495 2501A 7.679469 2502A 7.712598 2503A 7.995314 2504A 7.996868 2505A 8.303717 2506A 9.510803 Final Occupation by Irrep: A DOCC [ 326 ] @DF-RHF Final Energy: -5644.49658846234342 => Energetics <= Nuclear Repulsion Energy = 20503.3148041185777402 One-Electron Energy = -48637.1025353614386404 Two-Electron Energy = 22489.2911427805192943 Total Energy = -5644.4965884623416059 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: -67.7765 Y: 8.7966 Z: -10.6111 Electronic Dipole Moment: [e a0] X: 67.0163 Y: -8.6017 Z: 9.8024 Dipole Moment: [e a0] X: -0.7602 Y: 0.1949 Z: -0.8088 Total: 1.1270 Dipole Moment: [D] X: -1.9323 Y: 0.4954 Z: -2.0557 Total: 2.8644 *** tstop() called on localhost.localdomain at Thu Nov 26 15:39:41 2020 Module time: user time = 207266.99 seconds = 3454.45 minutes system time = 49569.93 seconds = 826.17 minutes total time = 5808 seconds = 96.80 minutes Total time: user time = 207267.00 seconds = 3454.45 minutes system time = 49569.93 seconds = 826.17 minutes total time = 5808 seconds = 96.80 minutes *** tstart() called on localhost.localdomain *** at Thu Nov 26 15:39:41 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 Monomer A --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 80 Threads, 762939 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 Gh(ZN) 5.211338900933 0.438568831964 -0.272968777148 63.929142010000 Gh(N) 5.362125900933 -1.187053168036 -1.500382777148 14.003074004430 Gh(N) 5.617532900933 -0.752531168036 1.349804222852 14.003074004430 Gh(N) 5.055320900933 2.062260831964 0.953730222852 14.003074004430 Gh(N) 4.965494900933 1.650167831964 -1.913020777148 14.003074004430 Gh(C) 5.198513900933 -1.200918168036 -2.864040777148 12.000000000000 Gh(C) 5.548424900933 -2.491182168036 -1.111755777148 12.000000000000 Gh(C) 5.774863900933 -2.116022168036 1.342603222852 12.000000000000 Gh(C) 5.606491900933 -0.363461168036 2.665578222852 12.000000000000 Gh(C) 5.115469900933 2.059020831964 2.325459222852 12.000000000000 Gh(C) 4.765098900933 3.349154831964 0.573290222852 12.000000000000 Gh(C) 4.695283900933 2.995390831964 -1.895585777148 12.000000000000 Gh(C) 4.863860900933 1.243919831964 -3.220113777148 12.000000000000 Gh(C) 5.276016900933 -2.559415168036 -3.351419777148 12.000000000000 Gh(C) 4.978539900933 -0.075261168036 -3.659067777148 12.000000000000 Gh(C) 5.492507900933 -3.357813168036 -2.267125777148 12.000000000000 Gh(C) 5.749284900933 -2.918193168036 0.201632222852 12.000000000000 Gh(C) 5.899977900933 -2.601234168036 2.699196222852 12.000000000000 Gh(C) 5.795088900933 -1.516099168036 3.518463222852 12.000000000000 Gh(C) 5.378130900933 0.937870831964 3.114733222852 12.000000000000 Gh(C) 4.848456900933 3.387482831964 2.828792222852 12.000000000000 Gh(C) 4.631578900933 4.185942831964 1.744373222852 12.000000000000 Gh(C) 4.606511900933 3.780112831964 -0.745159777148 12.000000000000 Gh(C) 4.445420900933 3.461856831964 -3.241480777148 12.000000000000 Gh(C) 4.550398900933 2.377413831964 -4.061698777148 12.000000000000 Gh(H) 5.175311900933 -2.851299168036 -4.389270777148 1.007825032230 Gh(H) 4.859299900933 -0.247345168036 -4.724963777148 1.007825032230 Gh(H) 5.604588900933 -4.434442168036 -2.239190777148 1.007825032230 Gh(H) 5.872723900933 -3.986734168036 0.353065222852 1.007825032230 Gh(H) 6.035264900933 -3.639359168036 2.975709222852 1.007825032230 Gh(H) 5.827516900933 -1.487362168036 4.600411222852 1.007825032230 Gh(H) 5.382911900933 1.090294831964 4.190279222852 1.007825032230 Gh(H) 4.828757900933 3.660202831964 3.876465222852 1.007825032230 Gh(H) 4.398862900933 5.243258831964 1.726517222852 1.007825032230 Gh(H) 4.367753900933 4.830125831964 -0.888420777148 1.007825032230 Gh(H) 4.208661900933 4.484105831964 -3.508776777148 1.007825032230 Gh(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 = 11710.667438176507858 Charge = 0 Multiplicity = 1 Electrons = 462 Nalpha = 231 Nbeta = 231 ==> 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 231 231 231 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 80 Integrals threads: 80 Memory [MiB]: 572204 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT Number of shells: 3114 Number of basis function: 9524 Number of Cartesian functions: 11185 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.1279771337E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 41 of 2547 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2897.69142963734794 -2.89769e+03 0.00000e+00 @DF-RHF iter 1: -2883.13303668066510 1.45584e+01 5.66221e-04 DIIS @DF-RHF iter 2: -2883.97323429021253 -8.40198e-01 3.86339e-04 DIIS @DF-RHF iter 3: -2884.35617348077994 -3.82939e-01 1.04126e-04 DIIS @DF-RHF iter 4: -2884.39289601074734 -3.67225e-02 2.98025e-05 DIIS @DF-RHF iter 5: -2884.39633411528439 -3.43810e-03 7.34819e-06 DIIS @DF-RHF iter 6: -2884.39665223623706 -3.18121e-04 3.37644e-06 DIIS @DF-RHF iter 7: -2884.39673309373075 -8.08575e-05 1.54700e-06 DIIS @DF-RHF iter 8: -2884.39675243704141 -1.93433e-05 6.90377e-07 DIIS @DF-RHF iter 9: -2884.39675586505882 -3.42802e-06 2.41663e-07 DIIS @DF-RHF iter 10: -2884.39675640810719 -5.43048e-07 9.31413e-08 DIIS @DF-RHF iter 11: -2884.39675647319473 -6.50875e-08 4.06937e-08 DIIS @DF-RHF iter 12: -2884.39675649053879 -1.73441e-08 2.15139e-08 DIIS @DF-RHF iter 13: -2884.39675649698847 -6.44968e-09 1.16591e-08 DIIS @DF-RHF iter 14: -2884.39675649916217 -2.17369e-09 5.30071e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.617230 2A -20.561333 3A -11.393765 4A -11.301716 5A -11.301112 6A -11.297266 7A -11.297182 8A -11.294988 9A -11.294645 10A -11.292460 11A -11.292091 12A -11.291976 13A -11.291906 14A -11.291838 15A -11.291530 16A -11.291499 17A -11.291469 18A -11.291353 19A -11.291335 20A -11.291238 21A -11.291167 22A -11.291074 23A -11.291033 24A -11.290994 25A -11.290953 26A -11.290881 27A -11.290776 28A -11.290736 29A -11.290728 30A -11.290600 31A -11.290438 32A -11.290364 33A -11.290313 34A -11.290299 35A -11.290121 36A -11.290071 37A -11.290049 38A -11.289904 39A -11.289849 40A -11.289754 41A -11.289693 42A -11.289625 43A -11.289542 44A -11.289508 45A -11.289482 46A -11.289433 47A -11.289333 48A -11.289290 49A -11.289259 50A -11.289075 51A -11.289050 52A -11.288770 53A -11.288678 54A -11.288539 55A -11.288441 56A -11.287812 57A -11.287801 58A -11.287724 59A -11.287314 60A -11.286932 61A -11.286847 62A -11.286783 63A -11.286496 64A -11.285615 65A -11.285370 66A -11.263803 67A -11.258758 68A -11.254310 69A -11.254214 70A -11.253351 71A -11.252959 72A -11.252147 73A -11.251324 74A -11.242366 75A -1.465824 76A -1.365979 77A -1.295354 78A -1.273619 79A -1.270261 80A -1.269232 81A -1.233653 82A -1.222909 83A -1.222184 84A -1.221577 85A -1.221016 86A -1.185663 87A -1.171326 88A -1.170393 89A -1.166971 90A -1.150040 91A -1.133909 92A -1.131809 93A -1.131289 94A -1.108614 95A -1.086700 96A -1.068003 97A -1.067345 98A -1.066496 99A -1.065588 100A -1.058541 101A -1.048605 102A -1.048380 103A -1.046950 104A -1.038425 105A -1.027929 106A -1.013372 107A -0.996825 108A -0.981698 109A -0.981081 110A -0.978837 111A -0.978452 112A -0.958091 113A -0.952829 114A -0.950069 115A -0.948511 116A -0.911762 117A -0.892572 118A -0.889046 119A -0.879717 120A -0.862738 121A -0.853060 122A -0.852493 123A -0.852099 124A -0.850989 125A -0.850788 126A -0.849270 127A -0.848972 128A -0.841439 129A -0.835617 130A -0.801783 131A -0.775216 132A -0.772319 133A -0.761728 134A -0.754810 135A -0.753189 136A -0.752941 137A -0.740831 138A -0.735054 139A -0.734318 140A -0.733588 141A -0.730628 142A -0.711583 143A -0.706787 144A -0.705990 145A -0.703148 146A -0.690759 147A -0.685400 148A -0.678831 149A -0.673355 150A -0.668282 151A -0.665378 152A -0.657479 153A -0.652306 154A -0.644790 155A -0.643389 156A -0.640813 157A -0.639169 158A -0.635905 159A -0.635358 160A -0.623982 161A -0.620064 162A -0.618772 163A -0.617215 164A -0.616957 165A -0.615609 166A -0.615432 167A -0.613209 168A -0.606107 169A -0.605417 170A -0.604069 171A -0.602054 172A -0.598049 173A -0.596745 174A -0.590666 175A -0.588548 176A -0.587426 177A -0.581390 178A -0.572966 179A -0.568606 180A -0.566180 181A -0.565710 182A -0.563107 183A -0.558317 184A -0.556376 185A -0.555385 186A -0.554870 187A -0.549863 188A -0.540577 189A -0.531175 190A -0.526891 191A -0.524946 192A -0.515279 193A -0.512146 194A -0.510827 195A -0.508161 196A -0.507190 197A -0.506247 198A -0.504158 199A -0.499064 200A -0.498356 201A -0.497473 202A -0.495704 203A -0.493783 204A -0.491667 205A -0.488200 206A -0.478001 207A -0.473587 208A -0.471170 209A -0.465645 210A -0.457505 211A -0.455215 212A -0.455115 213A -0.453292 214A -0.451563 215A -0.440988 216A -0.376521 217A -0.360576 218A -0.357665 219A -0.357166 220A -0.352948 221A -0.351341 222A -0.348280 223A -0.346109 224A -0.344804 225A -0.337477 226A -0.328746 227A -0.294294 228A -0.285639 229A -0.280482 230A -0.280221 231A -0.273419 Virtual: 232A -0.027207 233A -0.022938 234A -0.012219 235A 0.018752 236A 0.026701 237A 0.027110 238A 0.027547 239A 0.032898 240A 0.034941 241A 0.036429 242A 0.037065 243A 0.039234 244A 0.039529 245A 0.042266 246A 0.044350 247A 0.047399 248A 0.049000 249A 0.051150 250A 0.052226 251A 0.052975 252A 0.053797 253A 0.053964 254A 0.055861 255A 0.057059 256A 0.059099 257A 0.061845 258A 0.063607 259A 0.065479 260A 0.068563 261A 0.068898 262A 0.069598 263A 0.075042 264A 0.075597 265A 0.076402 266A 0.076610 267A 0.078259 268A 0.078630 269A 0.079472 270A 0.080610 271A 0.081320 272A 0.082872 273A 0.084214 274A 0.085555 275A 0.086689 276A 0.087699 277A 0.088910 278A 0.089571 279A 0.091244 280A 0.092186 281A 0.094401 282A 0.094729 283A 0.096145 284A 0.097180 285A 0.097221 286A 0.097333 287A 0.099707 288A 0.102006 289A 0.103900 290A 0.105352 291A 0.106827 292A 0.109065 293A 0.109848 294A 0.110996 295A 0.111603 296A 0.115346 297A 0.116776 298A 0.118063 299A 0.119699 300A 0.120952 301A 0.121265 302A 0.121487 303A 0.121732 304A 0.123796 305A 0.124499 306A 0.128061 307A 0.129944 308A 0.131577 309A 0.132020 310A 0.132809 311A 0.134359 312A 0.138958 313A 0.140338 314A 0.140797 315A 0.141966 316A 0.142782 317A 0.143201 318A 0.144067 319A 0.144304 320A 0.146261 321A 0.147063 322A 0.148821 323A 0.150416 324A 0.151948 325A 0.153078 326A 0.153837 327A 0.155182 328A 0.155525 329A 0.156656 330A 0.158102 331A 0.159945 332A 0.161089 333A 0.161123 334A 0.164586 335A 0.166653 336A 0.167761 337A 0.168252 338A 0.168587 339A 0.169458 340A 0.171023 341A 0.172130 342A 0.173265 343A 0.173927 344A 0.174693 345A 0.175914 346A 0.176105 347A 0.176847 348A 0.177825 349A 0.178479 350A 0.178759 351A 0.179637 352A 0.181212 353A 0.182074 354A 0.182717 355A 0.184215 356A 0.184965 357A 0.185883 358A 0.186464 359A 0.187304 360A 0.188280 361A 0.189903 362A 0.191275 363A 0.191740 364A 0.193372 365A 0.193956 366A 0.194960 367A 0.197644 368A 0.198139 369A 0.198825 370A 0.200212 371A 0.202067 372A 0.202762 373A 0.203895 374A 0.205198 375A 0.205914 376A 0.207001 377A 0.207514 378A 0.208576 379A 0.210727 380A 0.210991 381A 0.212637 382A 0.213247 383A 0.214003 384A 0.215358 385A 0.215701 386A 0.216527 387A 0.218246 388A 0.218845 389A 0.219998 390A 0.221382 391A 0.221937 392A 0.223789 393A 0.225858 394A 0.226894 395A 0.227637 396A 0.228327 397A 0.229343 398A 0.230928 399A 0.231709 400A 0.231983 401A 0.232913 402A 0.233425 403A 0.234795 404A 0.236330 405A 0.237834 406A 0.238501 407A 0.239397 408A 0.241249 409A 0.241958 410A 0.243237 411A 0.244631 412A 0.245937 413A 0.246209 414A 0.247088 415A 0.247763 416A 0.248865 417A 0.249112 418A 0.249645 419A 0.249997 420A 0.251444 421A 0.252964 422A 0.253085 423A 0.255319 424A 0.256651 425A 0.257510 426A 0.259170 427A 0.260173 428A 0.260918 429A 0.263352 430A 0.263471 431A 0.265170 432A 0.266255 433A 0.267820 434A 0.268764 435A 0.269742 436A 0.270722 437A 0.271557 438A 0.272446 439A 0.273159 440A 0.273877 441A 0.275919 442A 0.277302 443A 0.278409 444A 0.278841 445A 0.280604 446A 0.280737 447A 0.281246 448A 0.281935 449A 0.283373 450A 0.283720 451A 0.284898 452A 0.285639 453A 0.286244 454A 0.286764 455A 0.287437 456A 0.289000 457A 0.290009 458A 0.291327 459A 0.291919 460A 0.292709 461A 0.293483 462A 0.295241 463A 0.296644 464A 0.297744 465A 0.299243 466A 0.299359 467A 0.300091 468A 0.303039 469A 0.303881 470A 0.305081 471A 0.306298 472A 0.306901 473A 0.307309 474A 0.308412 475A 0.309124 476A 0.309863 477A 0.310347 478A 0.311319 479A 0.312066 480A 0.312823 481A 0.313733 482A 0.315197 483A 0.315932 484A 0.316744 485A 0.318049 486A 0.319377 487A 0.320397 488A 0.320939 489A 0.321646 490A 0.322532 491A 0.323114 492A 0.323643 493A 0.324959 494A 0.326340 495A 0.327822 496A 0.328388 497A 0.329120 498A 0.330004 499A 0.330350 500A 0.331120 501A 0.332957 502A 0.334208 503A 0.334634 504A 0.335472 505A 0.336487 506A 0.336979 507A 0.338209 508A 0.339092 509A 0.339880 510A 0.341007 511A 0.341381 512A 0.342590 513A 0.343285 514A 0.343722 515A 0.344742 516A 0.344908 517A 0.346028 518A 0.347121 519A 0.348158 520A 0.348688 521A 0.349853 522A 0.351840 523A 0.352740 524A 0.353865 525A 0.354661 526A 0.354813 527A 0.355305 528A 0.356686 529A 0.356778 530A 0.358645 531A 0.359407 532A 0.360698 533A 0.361458 534A 0.361840 535A 0.362937 536A 0.364293 537A 0.364850 538A 0.365870 539A 0.366754 540A 0.367166 541A 0.368501 542A 0.369154 543A 0.370086 544A 0.370650 545A 0.371149 546A 0.372589 547A 0.373465 548A 0.374391 549A 0.374678 550A 0.376332 551A 0.377139 552A 0.377760 553A 0.378833 554A 0.379705 555A 0.381217 556A 0.381429 557A 0.382109 558A 0.384051 559A 0.384569 560A 0.385106 561A 0.385527 562A 0.386603 563A 0.387470 564A 0.388761 565A 0.388970 566A 0.390516 567A 0.391143 568A 0.391628 569A 0.392657 570A 0.393501 571A 0.395293 572A 0.396461 573A 0.396725 574A 0.397883 575A 0.397952 576A 0.399363 577A 0.399910 578A 0.400506 579A 0.401679 580A 0.402179 581A 0.402361 582A 0.404140 583A 0.405231 584A 0.405986 585A 0.407395 586A 0.407773 587A 0.409341 588A 0.410717 589A 0.411273 590A 0.412413 591A 0.413851 592A 0.414584 593A 0.415804 594A 0.416834 595A 0.417173 596A 0.418337 597A 0.419267 598A 0.420215 599A 0.421097 600A 0.422120 601A 0.423688 602A 0.424324 603A 0.425011 604A 0.425800 605A 0.427289 606A 0.428791 607A 0.429088 608A 0.429596 609A 0.430784 610A 0.431524 611A 0.432280 612A 0.432618 613A 0.434859 614A 0.435532 615A 0.436472 616A 0.437392 617A 0.437912 618A 0.438790 619A 0.439843 620A 0.440430 621A 0.441611 622A 0.442235 623A 0.442982 624A 0.443927 625A 0.446079 626A 0.446177 627A 0.446597 628A 0.447544 629A 0.449221 630A 0.449870 631A 0.451451 632A 0.452372 633A 0.452709 634A 0.454779 635A 0.456376 636A 0.457075 637A 0.457860 638A 0.458307 639A 0.459521 640A 0.459774 641A 0.460984 642A 0.462296 643A 0.462955 644A 0.464337 645A 0.464813 646A 0.467375 647A 0.467843 648A 0.469298 649A 0.469533 650A 0.470141 651A 0.470838 652A 0.472777 653A 0.474623 654A 0.475417 655A 0.476166 656A 0.477257 657A 0.479016 658A 0.479711 659A 0.481670 660A 0.482423 661A 0.483625 662A 0.484603 663A 0.485577 664A 0.486587 665A 0.488123 666A 0.489599 667A 0.490185 668A 0.490776 669A 0.491626 670A 0.492103 671A 0.492595 672A 0.494742 673A 0.495931 674A 0.497178 675A 0.498503 676A 0.499698 677A 0.500061 678A 0.500499 679A 0.501109 680A 0.503163 681A 0.506052 682A 0.507554 683A 0.508308 684A 0.510679 685A 0.511472 686A 0.512341 687A 0.514818 688A 0.516978 689A 0.518113 690A 0.519289 691A 0.520456 692A 0.522735 693A 0.523647 694A 0.524242 695A 0.525130 696A 0.526755 697A 0.528052 698A 0.529058 699A 0.530918 700A 0.532079 701A 0.533227 702A 0.534489 703A 0.535100 704A 0.538236 705A 0.538915 706A 0.540959 707A 0.543332 708A 0.543740 709A 0.545657 710A 0.547738 711A 0.548849 712A 0.550655 713A 0.552176 714A 0.552900 715A 0.553907 716A 0.556893 717A 0.557787 718A 0.559021 719A 0.560505 720A 0.561592 721A 0.562562 722A 0.563404 723A 0.565498 724A 0.566315 725A 0.567719 726A 0.569838 727A 0.572234 728A 0.573123 729A 0.576371 730A 0.577656 731A 0.578178 732A 0.578599 733A 0.579987 734A 0.580492 735A 0.581110 736A 0.582741 737A 0.585510 738A 0.587356 739A 0.588136 740A 0.589600 741A 0.589868 742A 0.592004 743A 0.592197 744A 0.594838 745A 0.596364 746A 0.596475 747A 0.597695 748A 0.599733 749A 0.600130 750A 0.600722 751A 0.602077 752A 0.603180 753A 0.603351 754A 0.604625 755A 0.605249 756A 0.609412 757A 0.610289 758A 0.612495 759A 0.613140 760A 0.614151 761A 0.614840 762A 0.616288 763A 0.616859 764A 0.619997 765A 0.621198 766A 0.621207 767A 0.622711 768A 0.624153 769A 0.625381 770A 0.625983 771A 0.627439 772A 0.628326 773A 0.630609 774A 0.631195 775A 0.633047 776A 0.634186 777A 0.636092 778A 0.637004 779A 0.637080 780A 0.638874 781A 0.640267 782A 0.640979 783A 0.643281 784A 0.643736 785A 0.645124 786A 0.646052 787A 0.646949 788A 0.647550 789A 0.648630 790A 0.650483 791A 0.652696 792A 0.653233 793A 0.653810 794A 0.657415 795A 0.658461 796A 0.658910 797A 0.660609 798A 0.661386 799A 0.662602 800A 0.663614 801A 0.664816 802A 0.665191 803A 0.666868 804A 0.668684 805A 0.669179 806A 0.670116 807A 0.671167 808A 0.672278 809A 0.673219 810A 0.673728 811A 0.675327 812A 0.676081 813A 0.677058 814A 0.678859 815A 0.678963 816A 0.681180 817A 0.681838 818A 0.682495 819A 0.685612 820A 0.686112 821A 0.687967 822A 0.688454 823A 0.689985 824A 0.690734 825A 0.691762 826A 0.692381 827A 0.693557 828A 0.694914 829A 0.696624 830A 0.697860 831A 0.698270 832A 0.699657 833A 0.700106 834A 0.702202 835A 0.702541 836A 0.703141 837A 0.704372 838A 0.704919 839A 0.707002 840A 0.707018 841A 0.708681 842A 0.709293 843A 0.710575 844A 0.711445 845A 0.712885 846A 0.713793 847A 0.714737 848A 0.715044 849A 0.716721 850A 0.716789 851A 0.718336 852A 0.719953 853A 0.720065 854A 0.720942 855A 0.721606 856A 0.723388 857A 0.723850 858A 0.724393 859A 0.725454 860A 0.726909 861A 0.727399 862A 0.727925 863A 0.728388 864A 0.728904 865A 0.730798 866A 0.732450 867A 0.733101 868A 0.734350 869A 0.735359 870A 0.735842 871A 0.737007 872A 0.738060 873A 0.738303 874A 0.738987 875A 0.740641 876A 0.742143 877A 0.743440 878A 0.744422 879A 0.744749 880A 0.745496 881A 0.746208 882A 0.748391 883A 0.749562 884A 0.750110 885A 0.750679 886A 0.751457 887A 0.753695 888A 0.753863 889A 0.754251 890A 0.754656 891A 0.755724 892A 0.756595 893A 0.759612 894A 0.759799 895A 0.760976 896A 0.761815 897A 0.763444 898A 0.764253 899A 0.765223 900A 0.766874 901A 0.768101 902A 0.768947 903A 0.770390 904A 0.771325 905A 0.773198 906A 0.773596 907A 0.774140 908A 0.774692 909A 0.777399 910A 0.778106 911A 0.779103 912A 0.780199 913A 0.781012 914A 0.782478 915A 0.783277 916A 0.785774 917A 0.786844 918A 0.788471 919A 0.789550 920A 0.789785 921A 0.791625 922A 0.792755 923A 0.793075 924A 0.794746 925A 0.796392 926A 0.796839 927A 0.797946 928A 0.800426 929A 0.802569 930A 0.803360 931A 0.803845 932A 0.805019 933A 0.806179 934A 0.807187 935A 0.808368 936A 0.808812 937A 0.809753 938A 0.811328 939A 0.811591 940A 0.812111 941A 0.813486 942A 0.815341 943A 0.815999 944A 0.818896 945A 0.819275 946A 0.820155 947A 0.820533 948A 0.821468 949A 0.823005 950A 0.823371 951A 0.824511 952A 0.825733 953A 0.827377 954A 0.828068 955A 0.828694 956A 0.829843 957A 0.830681 958A 0.831378 959A 0.833543 960A 0.834495 961A 0.834888 962A 0.836269 963A 0.837824 964A 0.837980 965A 0.839989 966A 0.840491 967A 0.842672 968A 0.842886 969A 0.843607 970A 0.844279 971A 0.845714 972A 0.846135 973A 0.847491 974A 0.848159 975A 0.848661 976A 0.849549 977A 0.852736 978A 0.852883 979A 0.854074 980A 0.855249 981A 0.856352 982A 0.856794 983A 0.857736 984A 0.859124 985A 0.860877 986A 0.862103 987A 0.862644 988A 0.864445 989A 0.866323 990A 0.866720 991A 0.867754 992A 0.868773 993A 0.870139 994A 0.871391 995A 0.873339 996A 0.874900 997A 0.875500 998A 0.876695 999A 0.878272 1000A 0.879174 1001A 0.879461 1002A 0.880348 1003A 0.881763 1004A 0.883879 1005A 0.884463 1006A 0.885064 1007A 0.887822 1008A 0.888811 1009A 0.889093 1010A 0.890240 1011A 0.891012 1012A 0.894208 1013A 0.895264 1014A 0.896248 1015A 0.897215 1016A 0.898199 1017A 0.899870 1018A 0.902324 1019A 0.903166 1020A 0.903666 1021A 0.904098 1022A 0.905618 1023A 0.907077 1024A 0.908421 1025A 0.909749 1026A 0.910640 1027A 0.912517 1028A 0.913425 1029A 0.914644 1030A 0.916612 1031A 0.917334 1032A 0.919870 1033A 0.921072 1034A 0.922005 1035A 0.924051 1036A 0.925774 1037A 0.927605 1038A 0.927847 1039A 0.928780 1040A 0.929789 1041A 0.930609 1042A 0.931398 1043A 0.932080 1044A 0.933425 1045A 0.934067 1046A 0.935536 1047A 0.936098 1048A 0.937587 1049A 0.939178 1050A 0.939897 1051A 0.940227 1052A 0.941985 1053A 0.942677 1054A 0.943344 1055A 0.944716 1056A 0.945513 1057A 0.946157 1058A 0.947114 1059A 0.948508 1060A 0.950068 1061A 0.950262 1062A 0.951806 1063A 0.953453 1064A 0.954020 1065A 0.955553 1066A 0.957981 1067A 0.958989 1068A 0.961156 1069A 0.962526 1070A 0.963613 1071A 0.964134 1072A 0.965119 1073A 0.965632 1074A 0.966838 1075A 0.968099 1076A 0.970224 1077A 0.971426 1078A 0.973006 1079A 0.973433 1080A 0.975540 1081A 0.976514 1082A 0.976906 1083A 0.979384 1084A 0.980453 1085A 0.981257 1086A 0.982161 1087A 0.983938 1088A 0.984182 1089A 0.984647 1090A 0.986879 1091A 0.987471 1092A 0.988539 1093A 0.990215 1094A 0.991115 1095A 0.991946 1096A 0.994009 1097A 0.994944 1098A 0.997390 1099A 0.997832 1100A 1.000459 1101A 1.001581 1102A 1.002150 1103A 1.002680 1104A 1.003803 1105A 1.006426 1106A 1.006707 1107A 1.009384 1108A 1.010730 1109A 1.011992 1110A 1.012753 1111A 1.013488 1112A 1.015856 1113A 1.018555 1114A 1.019586 1115A 1.021996 1116A 1.022389 1117A 1.024026 1118A 1.024394 1119A 1.026736 1120A 1.028631 1121A 1.028981 1122A 1.030241 1123A 1.032072 1124A 1.034013 1125A 1.035853 1126A 1.036262 1127A 1.038770 1128A 1.040392 1129A 1.041710 1130A 1.042305 1131A 1.043621 1132A 1.044638 1133A 1.047317 1134A 1.048481 1135A 1.049758 1136A 1.050386 1137A 1.052685 1138A 1.055783 1139A 1.056928 1140A 1.059581 1141A 1.060507 1142A 1.061226 1143A 1.062254 1144A 1.062297 1145A 1.064533 1146A 1.065157 1147A 1.067006 1148A 1.068691 1149A 1.069023 1150A 1.070287 1151A 1.072292 1152A 1.072719 1153A 1.074677 1154A 1.075705 1155A 1.078179 1156A 1.078566 1157A 1.080961 1158A 1.082527 1159A 1.084405 1160A 1.085390 1161A 1.085914 1162A 1.087019 1163A 1.088215 1164A 1.089705 1165A 1.091844 1166A 1.092603 1167A 1.095602 1168A 1.096103 1169A 1.098459 1170A 1.100621 1171A 1.102277 1172A 1.104673 1173A 1.105405 1174A 1.107408 1175A 1.108180 1176A 1.110355 1177A 1.111017 1178A 1.114361 1179A 1.115142 1180A 1.117395 1181A 1.117979 1182A 1.120255 1183A 1.120916 1184A 1.122756 1185A 1.124989 1186A 1.125343 1187A 1.126141 1188A 1.127345 1189A 1.131205 1190A 1.135183 1191A 1.135306 1192A 1.137249 1193A 1.137919 1194A 1.139315 1195A 1.141547 1196A 1.142139 1197A 1.143911 1198A 1.145776 1199A 1.146515 1200A 1.148742 1201A 1.150627 1202A 1.154443 1203A 1.155962 1204A 1.156728 1205A 1.158786 1206A 1.160038 1207A 1.160356 1208A 1.161930 1209A 1.163186 1210A 1.165887 1211A 1.167894 1212A 1.169787 1213A 1.171392 1214A 1.172348 1215A 1.173482 1216A 1.174888 1217A 1.177561 1218A 1.178145 1219A 1.179320 1220A 1.180970 1221A 1.183305 1222A 1.184706 1223A 1.185418 1224A 1.187693 1225A 1.188772 1226A 1.189815 1227A 1.191927 1228A 1.193820 1229A 1.195293 1230A 1.198274 1231A 1.199250 1232A 1.201632 1233A 1.202823 1234A 1.204778 1235A 1.209231 1236A 1.210408 1237A 1.211572 1238A 1.214217 1239A 1.214747 1240A 1.218136 1241A 1.218814 1242A 1.220256 1243A 1.221517 1244A 1.223180 1245A 1.225620 1246A 1.227559 1247A 1.229259 1248A 1.229841 1249A 1.231180 1250A 1.232187 1251A 1.233439 1252A 1.236999 1253A 1.239383 1254A 1.241275 1255A 1.243109 1256A 1.244013 1257A 1.246048 1258A 1.248600 1259A 1.250492 1260A 1.251352 1261A 1.254039 1262A 1.255165 1263A 1.259304 1264A 1.259739 1265A 1.262164 1266A 1.264102 1267A 1.264663 1268A 1.267458 1269A 1.268170 1270A 1.268917 1271A 1.270569 1272A 1.272432 1273A 1.273556 1274A 1.274726 1275A 1.275163 1276A 1.277670 1277A 1.278865 1278A 1.280079 1279A 1.283288 1280A 1.284565 1281A 1.285839 1282A 1.286964 1283A 1.288092 1284A 1.290166 1285A 1.290479 1286A 1.292275 1287A 1.294136 1288A 1.297804 1289A 1.298678 1290A 1.300221 1291A 1.301743 1292A 1.304090 1293A 1.305520 1294A 1.307611 1295A 1.309661 1296A 1.313846 1297A 1.315158 1298A 1.317456 1299A 1.318211 1300A 1.321604 1301A 1.323133 1302A 1.325853 1303A 1.329624 1304A 1.330737 1305A 1.332799 1306A 1.334489 1307A 1.335497 1308A 1.336314 1309A 1.338152 1310A 1.339214 1311A 1.343937 1312A 1.344685 1313A 1.348391 1314A 1.349969 1315A 1.350724 1316A 1.353221 1317A 1.354650 1318A 1.358609 1319A 1.359305 1320A 1.360758 1321A 1.364518 1322A 1.366606 1323A 1.366795 1324A 1.371106 1325A 1.373430 1326A 1.374570 1327A 1.376617 1328A 1.380895 1329A 1.382348 1330A 1.382861 1331A 1.385734 1332A 1.387523 1333A 1.390210 1334A 1.391667 1335A 1.392888 1336A 1.394422 1337A 1.397833 1338A 1.398973 1339A 1.401373 1340A 1.404148 1341A 1.405969 1342A 1.407027 1343A 1.409514 1344A 1.413883 1345A 1.414531 1346A 1.418466 1347A 1.419954 1348A 1.421276 1349A 1.422227 1350A 1.422627 1351A 1.425199 1352A 1.428016 1353A 1.430549 1354A 1.433840 1355A 1.435053 1356A 1.436000 1357A 1.437474 1358A 1.441335 1359A 1.443254 1360A 1.445047 1361A 1.446354 1362A 1.450850 1363A 1.451818 1364A 1.454738 1365A 1.456055 1366A 1.459231 1367A 1.461554 1368A 1.463527 1369A 1.466946 1370A 1.468019 1371A 1.468416 1372A 1.470895 1373A 1.473375 1374A 1.475983 1375A 1.477987 1376A 1.480319 1377A 1.483099 1378A 1.485421 1379A 1.488210 1380A 1.489447 1381A 1.489902 1382A 1.492137 1383A 1.493770 1384A 1.497603 1385A 1.498168 1386A 1.499438 1387A 1.504532 1388A 1.506187 1389A 1.509045 1390A 1.510154 1391A 1.511501 1392A 1.511917 1393A 1.515105 1394A 1.516900 1395A 1.519963 1396A 1.521073 1397A 1.521591 1398A 1.522685 1399A 1.524399 1400A 1.527555 1401A 1.528914 1402A 1.529277 1403A 1.529887 1404A 1.530441 1405A 1.532596 1406A 1.533403 1407A 1.534303 1408A 1.536039 1409A 1.536711 1410A 1.538125 1411A 1.539615 1412A 1.541903 1413A 1.543288 1414A 1.544940 1415A 1.546829 1416A 1.547645 1417A 1.548946 1418A 1.550402 1419A 1.550926 1420A 1.552017 1421A 1.553438 1422A 1.555250 1423A 1.557811 1424A 1.558816 1425A 1.560342 1426A 1.561012 1427A 1.561252 1428A 1.564244 1429A 1.567020 1430A 1.568975 1431A 1.569395 1432A 1.571838 1433A 1.572497 1434A 1.574230 1435A 1.576428 1436A 1.577736 1437A 1.578948 1438A 1.580376 1439A 1.581316 1440A 1.583776 1441A 1.584888 1442A 1.586469 1443A 1.588339 1444A 1.589340 1445A 1.592320 1446A 1.593903 1447A 1.596605 1448A 1.597443 1449A 1.597759 1450A 1.599933 1451A 1.600836 1452A 1.602932 1453A 1.604423 1454A 1.604893 1455A 1.607297 1456A 1.608639 1457A 1.609030 1458A 1.610369 1459A 1.612155 1460A 1.614200 1461A 1.615248 1462A 1.617188 1463A 1.618851 1464A 1.621571 1465A 1.624062 1466A 1.625684 1467A 1.627142 1468A 1.628253 1469A 1.629235 1470A 1.631667 1471A 1.633675 1472A 1.635337 1473A 1.637291 1474A 1.638616 1475A 1.640497 1476A 1.641278 1477A 1.644361 1478A 1.645680 1479A 1.646933 1480A 1.648378 1481A 1.650968 1482A 1.652594 1483A 1.653629 1484A 1.655277 1485A 1.658046 1486A 1.658655 1487A 1.660941 1488A 1.661328 1489A 1.664662 1490A 1.666790 1491A 1.669381 1492A 1.669457 1493A 1.670303 1494A 1.675294 1495A 1.677080 1496A 1.678374 1497A 1.682501 1498A 1.682869 1499A 1.684611 1500A 1.688582 1501A 1.690125 1502A 1.693539 1503A 1.695275 1504A 1.696387 1505A 1.697688 1506A 1.699529 1507A 1.700038 1508A 1.702192 1509A 1.703567 1510A 1.707677 1511A 1.708495 1512A 1.710887 1513A 1.711957 1514A 1.714141 1515A 1.717392 1516A 1.718851 1517A 1.720408 1518A 1.724022 1519A 1.725368 1520A 1.727632 1521A 1.729787 1522A 1.730806 1523A 1.733560 1524A 1.736795 1525A 1.738968 1526A 1.739357 1527A 1.741460 1528A 1.745304 1529A 1.746597 1530A 1.747944 1531A 1.751675 1532A 1.753191 1533A 1.753794 1534A 1.756660 1535A 1.758147 1536A 1.761506 1537A 1.762309 1538A 1.765626 1539A 1.766311 1540A 1.767773 1541A 1.769930 1542A 1.772249 1543A 1.772843 1544A 1.775177 1545A 1.776453 1546A 1.779443 1547A 1.780872 1548A 1.782397 1549A 1.783758 1550A 1.785350 1551A 1.787733 1552A 1.789114 1553A 1.791751 1554A 1.792477 1555A 1.794077 1556A 1.794258 1557A 1.797879 1558A 1.798873 1559A 1.801941 1560A 1.803480 1561A 1.805223 1562A 1.807076 1563A 1.807914 1564A 1.809442 1565A 1.811184 1566A 1.813825 1567A 1.814639 1568A 1.817469 1569A 1.819558 1570A 1.819877 1571A 1.823162 1572A 1.825076 1573A 1.827169 1574A 1.828099 1575A 1.829548 1576A 1.831415 1577A 1.833561 1578A 1.834346 1579A 1.835648 1580A 1.837097 1581A 1.838220 1582A 1.840900 1583A 1.841203 1584A 1.841742 1585A 1.844478 1586A 1.844862 1587A 1.847140 1588A 1.847447 1589A 1.849045 1590A 1.851511 1591A 1.852496 1592A 1.854294 1593A 1.854928 1594A 1.857330 1595A 1.858327 1596A 1.859954 1597A 1.862708 1598A 1.863088 1599A 1.864062 1600A 1.865101 1601A 1.866565 1602A 1.868771 1603A 1.871021 1604A 1.872174 1605A 1.874523 1606A 1.875181 1607A 1.876796 1608A 1.878105 1609A 1.880944 1610A 1.881567 1611A 1.882547 1612A 1.883471 1613A 1.885818 1614A 1.886629 1615A 1.889046 1616A 1.889652 1617A 1.891199 1618A 1.893404 1619A 1.895190 1620A 1.897869 1621A 1.898281 1622A 1.900975 1623A 1.901858 1624A 1.902485 1625A 1.904451 1626A 1.905036 1627A 1.907076 1628A 1.909543 1629A 1.910724 1630A 1.912880 1631A 1.913599 1632A 1.914360 1633A 1.917211 1634A 1.918355 1635A 1.920034 1636A 1.920952 1637A 1.922980 1638A 1.924923 1639A 1.927392 1640A 1.928516 1641A 1.929903 1642A 1.931744 1643A 1.933536 1644A 1.934398 1645A 1.936199 1646A 1.938008 1647A 1.939856 1648A 1.941248 1649A 1.942939 1650A 1.945572 1651A 1.946034 1652A 1.947991 1653A 1.950579 1654A 1.952850 1655A 1.953876 1656A 1.955343 1657A 1.957009 1658A 1.957764 1659A 1.960268 1660A 1.963974 1661A 1.964390 1662A 1.966422 1663A 1.970054 1664A 1.971362 1665A 1.972476 1666A 1.974163 1667A 1.978062 1668A 1.979778 1669A 1.981259 1670A 1.982986 1671A 1.984842 1672A 1.987488 1673A 1.989460 1674A 1.990222 1675A 1.992293 1676A 1.992829 1677A 1.995338 1678A 1.996790 1679A 1.999285 1680A 2.002513 1681A 2.003375 1682A 2.005213 1683A 2.006355 1684A 2.009716 1685A 2.011076 1686A 2.013831 1687A 2.015817 1688A 2.016319 1689A 2.018504 1690A 2.018644 1691A 2.022160 1692A 2.022925 1693A 2.026247 1694A 2.026862 1695A 2.028349 1696A 2.030595 1697A 2.032408 1698A 2.034727 1699A 2.036783 1700A 2.037247 1701A 2.038236 1702A 2.042473 1703A 2.045188 1704A 2.046208 1705A 2.047150 1706A 2.048312 1707A 2.050959 1708A 2.051309 1709A 2.052011 1710A 2.053324 1711A 2.054936 1712A 2.055885 1713A 2.058151 1714A 2.060490 1715A 2.060897 1716A 2.063035 1717A 2.064557 1718A 2.066386 1719A 2.068192 1720A 2.068592 1721A 2.069230 1722A 2.071748 1723A 2.074103 1724A 2.075020 1725A 2.075892 1726A 2.078099 1727A 2.078516 1728A 2.079760 1729A 2.080886 1730A 2.081218 1731A 2.083162 1732A 2.085334 1733A 2.087911 1734A 2.088179 1735A 2.090056 1736A 2.090661 1737A 2.092876 1738A 2.094249 1739A 2.094964 1740A 2.096861 1741A 2.098978 1742A 2.100906 1743A 2.101544 1744A 2.102998 1745A 2.105994 1746A 2.106669 1747A 2.107651 1748A 2.108332 1749A 2.110169 1750A 2.111764 1751A 2.113555 1752A 2.114327 1753A 2.115573 1754A 2.117482 1755A 2.118518 1756A 2.120397 1757A 2.122501 1758A 2.125684 1759A 2.126099 1760A 2.128326 1761A 2.128944 1762A 2.129856 1763A 2.132357 1764A 2.133632 1765A 2.135793 1766A 2.136584 1767A 2.137760 1768A 2.139361 1769A 2.139657 1770A 2.140696 1771A 2.142097 1772A 2.142837 1773A 2.145880 1774A 2.148431 1775A 2.150095 1776A 2.152849 1777A 2.153266 1778A 2.154553 1779A 2.155825 1780A 2.156539 1781A 2.159595 1782A 2.160824 1783A 2.163856 1784A 2.164377 1785A 2.166159 1786A 2.167356 1787A 2.167677 1788A 2.170600 1789A 2.173757 1790A 2.175948 1791A 2.178090 1792A 2.180510 1793A 2.181095 1794A 2.183436 1795A 2.183694 1796A 2.186360 1797A 2.188346 1798A 2.190416 1799A 2.193487 1800A 2.194145 1801A 2.198226 1802A 2.199122 1803A 2.202940 1804A 2.204095 1805A 2.205788 1806A 2.208060 1807A 2.210801 1808A 2.212255 1809A 2.216116 1810A 2.217675 1811A 2.218879 1812A 2.221172 1813A 2.223999 1814A 2.225038 1815A 2.230581 1816A 2.232138 1817A 2.234493 1818A 2.237557 1819A 2.239134 1820A 2.241245 1821A 2.244740 1822A 2.245430 1823A 2.247472 1824A 2.251281 1825A 2.254318 1826A 2.257700 1827A 2.258664 1828A 2.259746 1829A 2.261108 1830A 2.263440 1831A 2.266101 1832A 2.267957 1833A 2.269032 1834A 2.270771 1835A 2.272974 1836A 2.278377 1837A 2.280894 1838A 2.281465 1839A 2.282281 1840A 2.285754 1841A 2.286773 1842A 2.289375 1843A 2.291681 1844A 2.293419 1845A 2.294955 1846A 2.297337 1847A 2.299451 1848A 2.301237 1849A 2.302909 1850A 2.303273 1851A 2.305385 1852A 2.308691 1853A 2.311162 1854A 2.312901 1855A 2.315393 1856A 2.318630 1857A 2.319995 1858A 2.322530 1859A 2.324428 1860A 2.325515 1861A 2.327718 1862A 2.330586 1863A 2.331682 1864A 2.332231 1865A 2.335629 1866A 2.336881 1867A 2.338982 1868A 2.340845 1869A 2.341534 1870A 2.343467 1871A 2.345307 1872A 2.348260 1873A 2.349672 1874A 2.351605 1875A 2.355903 1876A 2.357555 1877A 2.359200 1878A 2.362442 1879A 2.363971 1880A 2.366579 1881A 2.369798 1882A 2.370546 1883A 2.373258 1884A 2.375575 1885A 2.379527 1886A 2.380764 1887A 2.383518 1888A 2.386519 1889A 2.388376 1890A 2.389221 1891A 2.396003 1892A 2.397130 1893A 2.399043 1894A 2.401113 1895A 2.401663 1896A 2.404351 1897A 2.406944 1898A 2.407122 1899A 2.409869 1900A 2.411142 1901A 2.413382 1902A 2.415838 1903A 2.418397 1904A 2.421313 1905A 2.423392 1906A 2.425132 1907A 2.428398 1908A 2.430091 1909A 2.433728 1910A 2.434877 1911A 2.437483 1912A 2.437971 1913A 2.440622 1914A 2.443159 1915A 2.446468 1916A 2.447265 1917A 2.448759 1918A 2.451420 1919A 2.451929 1920A 2.453151 1921A 2.455226 1922A 2.457836 1923A 2.461051 1924A 2.462080 1925A 2.463619 1926A 2.465215 1927A 2.467843 1928A 2.470243 1929A 2.470461 1930A 2.473896 1931A 2.474620 1932A 2.475774 1933A 2.477286 1934A 2.481692 1935A 2.482325 1936A 2.484860 1937A 2.485755 1938A 2.488084 1939A 2.491551 1940A 2.492442 1941A 2.494417 1942A 2.497246 1943A 2.498964 1944A 2.499387 1945A 2.502125 1946A 2.502759 1947A 2.503451 1948A 2.507197 1949A 2.510410 1950A 2.511938 1951A 2.513538 1952A 2.515492 1953A 2.518401 1954A 2.518975 1955A 2.523418 1956A 2.523928 1957A 2.528788 1958A 2.529813 1959A 2.531874 1960A 2.534107 1961A 2.536815 1962A 2.537304 1963A 2.539205 1964A 2.542856 1965A 2.548183 1966A 2.550371 1967A 2.552508 1968A 2.554302 1969A 2.556099 1970A 2.560501 1971A 2.560874 1972A 2.566058 1973A 2.569833 1974A 2.571321 1975A 2.574336 1976A 2.579659 1977A 2.582523 1978A 2.585696 1979A 2.587656 1980A 2.589321 1981A 2.593153 1982A 2.593828 1983A 2.594797 1984A 2.598373 1985A 2.601981 1986A 2.607143 1987A 2.607868 1988A 2.608284 1989A 2.612918 1990A 2.614977 1991A 2.615496 1992A 2.617879 1993A 2.622219 1994A 2.624018 1995A 2.626028 1996A 2.628245 1997A 2.633063 1998A 2.636887 1999A 2.639128 2000A 2.641340 2001A 2.642657 2002A 2.644393 2003A 2.646401 2004A 2.648657 2005A 2.650889 2006A 2.651487 2007A 2.655713 2008A 2.657259 2009A 2.661461 2010A 2.662142 2011A 2.664007 2012A 2.664618 2013A 2.667995 2014A 2.668980 2015A 2.671951 2016A 2.673144 2017A 2.675918 2018A 2.676766 2019A 2.680290 2020A 2.681187 2021A 2.684060 2022A 2.685002 2023A 2.688224 2024A 2.690798 2025A 2.691961 2026A 2.699010 2027A 2.704032 2028A 2.706536 2029A 2.709749 2030A 2.710339 2031A 2.711329 2032A 2.714378 2033A 2.716494 2034A 2.717257 2035A 2.719737 2036A 2.722205 2037A 2.723832 2038A 2.728743 2039A 2.729421 2040A 2.731771 2041A 2.734464 2042A 2.736010 2043A 2.739194 2044A 2.740473 2045A 2.745603 2046A 2.750244 2047A 2.752397 2048A 2.753339 2049A 2.755160 2050A 2.756695 2051A 2.759244 2052A 2.760111 2053A 2.764337 2054A 2.765751 2055A 2.768100 2056A 2.771405 2057A 2.771869 2058A 2.773831 2059A 2.775980 2060A 2.778491 2061A 2.781614 2062A 2.783003 2063A 2.784947 2064A 2.786922 2065A 2.789544 2066A 2.792617 2067A 2.795798 2068A 2.799835 2069A 2.801228 2070A 2.803611 2071A 2.812406 2072A 2.815022 2073A 2.817643 2074A 2.818640 2075A 2.820951 2076A 2.826941 2077A 2.828268 2078A 2.829367 2079A 2.831115 2080A 2.835912 2081A 2.837409 2082A 2.843367 2083A 2.847445 2084A 2.851351 2085A 2.855013 2086A 2.856003 2087A 2.857821 2088A 2.860204 2089A 2.863285 2090A 2.866228 2091A 2.867750 2092A 2.870295 2093A 2.873043 2094A 2.878278 2095A 2.881533 2096A 2.881876 2097A 2.883129 2098A 2.886819 2099A 2.892398 2100A 2.894866 2101A 2.897107 2102A 2.899519 2103A 2.904625 2104A 2.906061 2105A 2.907791 2106A 2.910778 2107A 2.912364 2108A 2.916924 2109A 2.919449 2110A 2.920937 2111A 2.923602 2112A 2.928432 2113A 2.929860 2114A 2.934202 2115A 2.934555 2116A 2.937568 2117A 2.939056 2118A 2.941135 2119A 2.943905 2120A 2.948133 2121A 2.953787 2122A 2.956122 2123A 2.958766 2124A 2.962241 2125A 2.963791 2126A 2.967378 2127A 2.970742 2128A 2.975937 2129A 2.977777 2130A 2.980636 2131A 2.983592 2132A 2.987677 2133A 2.991762 2134A 2.994421 2135A 2.997348 2136A 2.999417 2137A 3.002624 2138A 3.004109 2139A 3.007052 2140A 3.008594 2141A 3.012929 2142A 3.017694 2143A 3.020596 2144A 3.021868 2145A 3.024180 2146A 3.031107 2147A 3.033728 2148A 3.036025 2149A 3.036144 2150A 3.038765 2151A 3.040801 2152A 3.045223 2153A 3.046633 2154A 3.049140 2155A 3.055641 2156A 3.061834 2157A 3.065423 2158A 3.066323 2159A 3.070530 2160A 3.074091 2161A 3.077528 2162A 3.078154 2163A 3.082863 2164A 3.086636 2165A 3.088272 2166A 3.089882 2167A 3.091961 2168A 3.094310 2169A 3.097171 2170A 3.101603 2171A 3.103759 2172A 3.106122 2173A 3.108872 2174A 3.112603 2175A 3.116580 2176A 3.125094 2177A 3.131722 2178A 3.136279 2179A 3.139214 2180A 3.143533 2181A 3.144866 2182A 3.150364 2183A 3.151213 2184A 3.161088 2185A 3.166235 2186A 3.170762 2187A 3.171720 2188A 3.179441 2189A 3.182009 2190A 3.186370 2191A 3.190470 2192A 3.194295 2193A 3.195542 2194A 3.199456 2195A 3.204569 2196A 3.207553 2197A 3.209089 2198A 3.212780 2199A 3.214826 2200A 3.218073 2201A 3.220514 2202A 3.227325 2203A 3.228878 2204A 3.238834 2205A 3.242060 2206A 3.243637 2207A 3.247197 2208A 3.248325 2209A 3.255756 2210A 3.266362 2211A 3.271351 2212A 3.286468 2213A 3.290695 2214A 3.304952 2215A 3.310101 2216A 3.314738 2217A 3.321651 2218A 3.322513 2219A 3.330016 2220A 3.336512 2221A 3.341837 2222A 3.345867 2223A 3.347994 2224A 3.348766 2225A 3.352277 2226A 3.355035 2227A 3.357243 2228A 3.364115 2229A 3.372235 2230A 3.380402 2231A 3.390568 2232A 3.396469 2233A 3.406992 2234A 3.410735 2235A 3.414695 2236A 3.419118 2237A 3.422575 2238A 3.425100 2239A 3.433413 2240A 3.441304 2241A 3.444852 2242A 3.456984 2243A 3.464007 2244A 3.475115 2245A 3.483476 2246A 3.492902 2247A 3.496469 2248A 3.498287 2249A 3.505582 2250A 3.512836 2251A 3.516709 2252A 3.523806 2253A 3.529017 2254A 3.547709 2255A 3.556029 2256A 3.560296 2257A 3.573577 2258A 3.578055 2259A 3.579308 2260A 3.581602 2261A 3.583077 2262A 3.587991 2263A 3.602692 2264A 3.642711 2265A 3.658262 2266A 3.679502 2267A 3.686450 2268A 3.690684 2269A 3.704045 2270A 3.710850 2271A 3.711745 2272A 3.726484 2273A 3.746233 2274A 3.748435 2275A 3.756019 2276A 3.760288 2277A 3.773032 2278A 3.785576 2279A 3.786710 2280A 3.797393 2281A 3.806188 2282A 3.811147 2283A 3.817322 2284A 3.825256 2285A 3.834245 2286A 3.836856 2287A 3.838737 2288A 3.839169 2289A 3.853838 2290A 3.860152 2291A 3.865449 2292A 3.881849 2293A 3.882529 2294A 3.885954 2295A 3.895524 2296A 3.906137 2297A 3.914844 2298A 3.924995 2299A 3.933046 2300A 3.937957 2301A 3.945465 2302A 3.953010 2303A 3.962537 2304A 3.977922 2305A 3.979586 2306A 3.981815 2307A 3.998925 2308A 4.018586 2309A 4.025686 2310A 4.035199 2311A 4.037913 2312A 4.055712 2313A 4.056834 2314A 4.060457 2315A 4.068581 2316A 4.071029 2317A 4.073330 2318A 4.091753 2319A 4.097463 2320A 4.101894 2321A 4.108710 2322A 4.133105 2323A 4.141098 2324A 4.145910 2325A 4.157986 2326A 4.161572 2327A 4.164345 2328A 4.168538 2329A 4.178166 2330A 4.180749 2331A 4.188025 2332A 4.192524 2333A 4.197302 2334A 4.219395 2335A 4.228266 2336A 4.233767 2337A 4.260491 2338A 4.277367 2339A 4.284362 2340A 4.285945 2341A 4.305963 2342A 4.316741 2343A 4.317630 2344A 4.328132 2345A 4.336867 2346A 4.349336 2347A 4.356934 2348A 4.368055 2349A 4.393923 2350A 4.416388 2351A 4.427031 2352A 4.430653 2353A 4.460967 2354A 4.475578 2355A 4.489897 2356A 4.498421 2357A 4.515582 2358A 4.524541 2359A 4.546875 2360A 4.585195 2361A 4.602430 2362A 4.613176 2363A 4.640413 2364A 4.649037 2365A 4.650529 2366A 4.664919 2367A 4.690676 2368A 4.699769 2369A 4.716000 2370A 4.740805 2371A 4.745916 2372A 4.784793 2373A 4.829936 2374A 4.833247 2375A 4.857565 2376A 4.871281 2377A 4.879406 2378A 4.917478 2379A 4.938616 2380A 4.939513 2381A 4.966151 2382A 4.989779 2383A 4.996933 2384A 5.024101 2385A 5.036241 2386A 5.039757 2387A 5.092731 2388A 5.118824 2389A 5.137037 2390A 5.157702 2391A 5.181695 2392A 5.194531 2393A 5.222383 2394A 5.228289 2395A 5.228372 2396A 5.250851 2397A 5.255736 2398A 5.260279 2399A 5.285727 2400A 5.296055 2401A 5.299906 2402A 5.326787 2403A 5.342732 2404A 5.348706 2405A 5.358114 2406A 5.370561 2407A 5.386424 2408A 5.410389 2409A 5.427240 2410A 5.445474 2411A 5.464988 2412A 5.478941 2413A 5.513751 2414A 5.536731 2415A 5.552146 2416A 5.561089 2417A 5.572274 2418A 5.572990 2419A 5.588564 2420A 5.589801 2421A 5.597617 2422A 5.607168 2423A 5.611264 2424A 5.634333 2425A 5.666801 2426A 5.699101 2427A 5.718136 2428A 5.762111 2429A 5.787310 2430A 5.833148 2431A 5.856790 2432A 5.868997 2433A 5.906106 2434A 5.927089 2435A 5.946495 2436A 5.959443 2437A 6.036475 2438A 6.072502 2439A 6.098992 2440A 6.160286 2441A 6.177651 2442A 6.184662 2443A 6.206769 2444A 6.273062 2445A 6.307459 2446A 6.371817 2447A 6.411799 2448A 6.480687 2449A 6.492736 2450A 6.584203 2451A 6.659440 2452A 6.695466 2453A 6.852357 2454A 6.947579 2455A 7.081172 2456A 7.185530 2457A 7.297677 2458A 7.405121 2459A 7.492224 2460A 8.145483 2461A 8.528669 2462A 9.486149 2463A 10.136275 2464A 11.090930 2465A 11.261096 2466A 13.567703 2467A 13.601539 2468A 13.681355 2469A 13.821961 2470A 13.914310 2471A 14.337084 2472A 14.348211 2473A 18.196292 2474A 18.304838 2475A 18.310820 2476A 18.387366 2477A 18.586205 2478A 18.614784 2479A 18.622981 2480A 18.666650 2481A 18.956802 2482A 19.083308 2483A 19.103165 2484A 19.358120 2485A 19.799870 2486A 19.911455 2487A 19.964869 2488A 20.289958 2489A 20.462638 2490A 20.724620 2491A 20.748071 2492A 20.900833 2493A 25.419555 2494A 25.449864 2495A 25.450552 2496A 25.462278 2497A 27.574838 2498A 27.681805 2499A 27.931639 2500A 28.337944 2501A 28.933962 2502A 33.783514 2503A 98.455650 2504A 100.056275 2505A 100.144949 2506A 517.616422 Final Occupation by Irrep: A DOCC [ 231 ] @DF-RHF Final Energy: -2884.39675649916217 => Energetics <= Nuclear Repulsion Energy = 11710.6674381765078579 One-Electron Energy = -27253.4475014857380302 Two-Electron Energy = 12658.3833068100684613 Total Energy = -2884.3967564991617110 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: -1926.5892 Y: -146.2238 Z: 86.7884 Electronic Dipole Moment: [e a0] X: 1925.2069 Y: 146.3336 Z: -87.5822 Dipole Moment: [e a0] X: -1.3823 Y: 0.1098 Z: -0.7938 Total: 1.5978 Dipole Moment: [D] X: -3.5134 Y: 0.2791 Z: -2.0178 Total: 4.0612 *** tstop() called on localhost.localdomain at Thu Nov 26 16:54:10 2020 Module time: user time = 155545.35 seconds = 2592.42 minutes system time = 32817.59 seconds = 546.96 minutes total time = 4469 seconds = 74.48 minutes Total time: user time = 362812.35 seconds = 6046.87 minutes system time = 82387.52 seconds = 1373.13 minutes total time = 10277 seconds = 171.28 minutes *** tstart() called on localhost.localdomain *** at Thu Nov 26 16:54:10 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 Monomer B --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 80 Threads, 762939 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -2.176959889067 -0.529656468036 -2.873838317148 12.000000000000 Gh(C) -2.207760889067 -1.903432468036 -2.408563317148 12.000000000000 Gh(C) -1.022450889067 -2.638963468036 -2.326015317148 12.000000000000 Gh(C) 0.242749110933 -2.025563468036 -2.696712317148 12.000000000000 Gh(C) 0.272060110933 -0.704492468036 -3.143549317148 12.000000000000 Gh(C) -0.962832889067 0.057622531964 -3.238415317148 12.000000000000 Gh(C) 1.254934110933 -2.505072468036 -1.771489317148 12.000000000000 Gh(C) 0.610841110933 -3.412629468036 -0.834407317148 12.000000000000 Gh(C) -0.797465889067 -3.492619468036 -1.183253317148 12.000000000000 Gh(C) 0.997690110933 -3.418660468036 0.506816682852 12.000000000000 Gh(C) 2.042901110933 -2.523109468036 0.967438682852 12.000000000000 Gh(C) 2.653880110933 -1.648283468036 0.068890682852 12.000000000000 Gh(C) 2.254615110933 -1.638102468036 -1.326827317148 12.000000000000 Gh(C) 1.686453110933 -2.062082468036 2.301434682852 12.000000000000 Gh(C) 1.960224110933 -0.746646468036 2.683440682852 12.000000000000 Gh(C) 2.590237110933 0.163790531964 1.745257682852 12.000000000000 Gh(C) 2.934098110933 -0.279249468036 0.467916682852 12.000000000000 Gh(C) 0.981389110933 0.007698531964 3.448022682852 12.000000000000 Gh(C) -0.232769889067 -0.583584468036 3.801264682852 12.000000000000 Gh(C) -0.519596889067 -1.952446468036 3.400182682852 12.000000000000 Gh(C) 0.421628110933 -2.674121468036 2.664588682852 12.000000000000 Gh(C) 1.011971110933 1.386058531964 2.981652682852 12.000000000000 Gh(C) -0.173518889067 2.117494531964 2.886695682852 12.000000000000 Gh(C) -1.436054889067 1.499451531964 3.252217682852 12.000000000000 Gh(C) -1.464906889067 0.178973531964 3.699506682852 12.000000000000 Gh(C) 2.008944110933 1.481004531964 1.928953682852 12.000000000000 Gh(C) 1.781697110933 2.303523531964 0.823778682852 12.000000000000 Gh(C) 0.547589110933 3.061552531964 0.723563682852 12.000000000000 Gh(C) -0.411545889067 2.972226531964 1.733156682852 12.000000000000 Gh(C) -2.448177889067 1.973821531964 2.321932682852 12.000000000000 Gh(C) -1.820250889067 2.880239531964 1.389365682852 12.000000000000 Gh(C) -2.219043889067 2.871633531964 0.048395682852 12.000000000000 Gh(C) -1.217860889067 2.966591531964 -0.999585317148 12.000000000000 Gh(C) 0.134892110933 3.064012531964 -0.671845317148 12.000000000000 Gh(C) 2.131746110933 1.841880531964 -0.508663317148 12.000000000000 Gh(C) 1.123450110933 2.317136531964 -1.434555317148 12.000000000000 Gh(C) 0.720155110933 1.512733531964 -2.501775317148 12.000000000000 Gh(C) -0.688099889067 1.420724531964 -2.846513317148 12.000000000000 Gh(C) -1.642066889067 2.128570531964 -2.107272317148 12.000000000000 Gh(C) -3.444574889067 1.105411531964 1.869109682852 12.000000000000 Gh(C) -3.896693889067 1.134624531964 0.498260682852 12.000000000000 Gh(C) -3.271913889067 1.982663531964 -0.403870317148 12.000000000000 Gh(C) -2.908401889067 1.515656531964 -1.757233317148 12.000000000000 Gh(C) -1.928071889067 -2.032405468036 3.052700682852 12.000000000000 Gh(C) -2.506860889067 -0.722421468036 3.235578682852 12.000000000000 Gh(C) -3.473161889067 -0.268603468036 2.333908682852 12.000000000000 Gh(C) -2.343945889067 -2.823403468036 1.976144682852 12.000000000000 Gh(C) -3.366637889067 -2.352526468036 1.063336682852 12.000000000000 Gh(C) -3.939139889067 -1.105947468036 1.256693682852 12.000000000000 Gh(C) -4.388748889067 -0.228417468036 0.136798682852 12.000000000000 Gh(C) -0.009675889067 -3.507141468036 1.552427682852 12.000000000000 Gh(C) -1.361685889067 -3.574839468036 1.214727682852 12.000000000000 Gh(C) -1.769083889067 -3.566284468036 -0.179304317148 12.000000000000 Gh(C) -3.006745889067 -2.818876468036 -0.289822317148 12.000000000000 Gh(C) 2.282470110933 -0.261469468036 -1.792784317148 12.000000000000 Gh(C) 2.702187110933 0.580086531964 -0.685883317148 12.000000000000 Gh(C) 1.314928110933 0.197419531964 -2.686586317148 12.000000000000 Gh(C) -3.233045889067 -2.022092468036 -1.400710317148 12.000000000000 Gh(C) -3.184043889067 0.217799531964 -2.159998317148 12.000000000000 Gh(C) -3.993338889067 -0.737873468036 -1.348180317148 12.000000000000 Gh(C) -5.430353889067 -0.565296468036 -0.904319317148 12.000000000000 Gh(C) -6.229027889067 0.596693531964 -1.502478317148 12.000000000000 Gh(C) -7.266302889067 1.163588531964 -0.528490317148 12.000000000000 Gh(C) -8.027269889067 2.344637531964 -1.128847317148 12.000000000000 Gh(C) -9.053298889067 2.916505531964 -0.171181317148 12.000000000000 Gh(O) -9.711707889067 3.954653531964 -0.735371317148 15.994914619570 Gh(C) -10.709143889067 4.571544531964 0.096605682852 12.000000000000 Gh(H) -11.134953889067 5.376711531964 -0.503190317148 1.007825032230 Gh(H) -11.481062889067 3.847572531964 0.373286682852 1.007825032230 Gh(H) -10.256576889067 4.969208531964 1.009602682852 1.007825032230 Gh(O) -9.271238889067 2.515734531964 0.951748682852 15.994914619570 Gh(H) -8.548519889067 2.057752531964 -2.051839317148 1.007825032230 Gh(H) -7.344348889067 3.155533531964 -1.415534317148 1.007825032230 Gh(H) -6.766471889067 1.488165531964 0.391817682852 1.007825032230 Gh(H) -7.978014889067 0.386371531964 -0.232154317148 1.007825032230 Gh(H) -5.550879889067 1.396402531964 -1.816073317148 1.007825032230 Gh(H) -6.720871889067 0.229988531964 -2.412893317148 1.007825032230 Gh(C) -6.244507889067 -1.819599468036 -0.709576317148 12.000000000000 Gh(C) -6.404735889067 -2.714372468036 -1.774339317148 12.000000000000 Gh(C) -7.210106889067 -3.844243468036 -1.635970317148 12.000000000000 Gh(C) -7.866142889067 -4.091323468036 -0.427770317148 12.000000000000 Gh(C) -7.712415889067 -3.203380468036 0.638170682852 12.000000000000 Gh(C) -6.904604889067 -2.073971468036 0.497751682852 12.000000000000 Gh(H) -5.884703889067 -2.525959468036 -2.710119317148 1.007825032230 Gh(H) -7.321199889067 -4.533503468036 -2.468670317148 1.007825032230 Gh(H) -8.490998889067 -4.973378468036 -0.317107317148 1.007825032230 Gh(H) -8.218102889067 -3.389265468036 1.581684682852 1.007825032230 Gh(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 = 2593.364092596527826 Charge = 0 Multiplicity = 1 Electrons = 190 Nalpha = 95 Nbeta = 95 ==> 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 95 95 95 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 80 Integrals threads: 80 Memory [MiB]: 572204 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT Number of shells: 3114 Number of basis function: 9524 Number of Cartesian functions: 11185 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.1279771337E-10. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 41 of 2547 possible MOs eliminated. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2757.60921313243944 -2.75761e+03 0.00000e+00 @DF-RHF iter 1: -2757.62118492795435 -1.19718e-02 1.49311e-03 DIIS @DF-RHF iter 2: -2705.69897709032648 5.19222e+01 3.32449e-03 DIIS @DF-RHF iter 3: -2754.99083743981146 -4.92919e+01 1.47643e-03 DIIS @DF-RHF iter 4: -2758.69795812157690 -3.70712e+00 1.03769e-03 DIIS @DF-RHF iter 5: -2759.67462214436455 -9.76664e-01 5.46026e-04 DIIS @DF-RHF iter 6: -2760.06235889847449 -3.87737e-01 2.33303e-04 DIIS @DF-RHF iter 7: -2760.15408224455950 -9.17233e-02 2.09286e-05 DIIS @DF-RHF iter 8: -2760.15603299121312 -1.95075e-03 1.17788e-05 DIIS @DF-RHF iter 9: -2760.15637708132272 -3.44090e-04 3.13172e-06 DIIS @DF-RHF iter 10: -2760.15642438043142 -4.72991e-05 1.28284e-06 DIIS @DF-RHF iter 11: -2760.15642980294888 -5.42252e-06 4.64166e-07 DIIS @DF-RHF iter 12: -2760.15643133900903 -1.53606e-06 1.82894e-07 DIIS @DF-RHF iter 13: -2760.15643155356975 -2.14561e-07 5.68615e-08 DIIS @DF-RHF iter 14: -2760.15643157107797 -1.75082e-08 2.10891e-08 DIIS @DF-RHF iter 15: -2760.15643157413069 -3.05272e-09 7.47081e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -353.271554 2A -44.326666 3A -38.895388 4A -38.889975 5A -38.889858 6A -15.562274 7A -15.562149 8A -15.561702 9A -15.561693 10A -11.280411 11A -11.280380 12A -11.280326 13A -11.280298 14A -11.280126 15A -11.280123 16A -11.280096 17A -11.280092 18A -11.249295 19A -11.249288 20A -11.249125 21A -11.249113 22A -11.245752 23A -11.245699 24A -11.245680 25A -11.245579 26A -11.244321 27A -11.244266 28A -11.244247 29A -11.244147 30A -5.610124 31A -3.821137 32A -3.815790 33A -3.815784 34A -1.282939 35A -1.271626 36A -1.271533 37A -1.259669 38A -1.101021 39A -1.066819 40A -1.066764 41A -1.051450 42A -1.044165 43A -1.044027 44A -1.041190 45A -1.002379 46A -0.973545 47A -0.893847 48A -0.893608 49A -0.818804 50A -0.808794 51A -0.781727 52A -0.781101 53A -0.778281 54A -0.778274 55A -0.777424 56A -0.765461 57A -0.765349 58A -0.751366 59A -0.740856 60A -0.727852 61A -0.719347 62A -0.718848 63A -0.683675 64A -0.680819 65A -0.680805 66A -0.618153 67A -0.600768 68A -0.593488 69A -0.591689 70A -0.591488 71A -0.583123 72A -0.575065 73A -0.561092 74A -0.560947 75A -0.551605 76A -0.551536 77A -0.543642 78A -0.536564 79A -0.533314 80A -0.533229 81A -0.532728 82A -0.522698 83A -0.520967 84A -0.475422 85A -0.474336 86A -0.436737 87A -0.400190 88A -0.373665 89A -0.373571 90A -0.365446 91A -0.349393 92A -0.349294 93A -0.347261 94A -0.248159 95A -0.223962 Virtual: 96A 0.006959 97A 0.007244 98A 0.014052 99A 0.023401 100A 0.024893 101A 0.027654 102A 0.029780 103A 0.031029 104A 0.033272 105A 0.037543 106A 0.038108 107A 0.039970 108A 0.041633 109A 0.044073 110A 0.045560 111A 0.046608 112A 0.048713 113A 0.051179 114A 0.051239 115A 0.053174 116A 0.056563 117A 0.058545 118A 0.059438 119A 0.060328 120A 0.062457 121A 0.064583 122A 0.064984 123A 0.065605 124A 0.069248 125A 0.070979 126A 0.071439 127A 0.071668 128A 0.075894 129A 0.078098 130A 0.081511 131A 0.082105 132A 0.084032 133A 0.085056 134A 0.087815 135A 0.089173 136A 0.090228 137A 0.090915 138A 0.092923 139A 0.093806 140A 0.096193 141A 0.098226 142A 0.098809 143A 0.100716 144A 0.103495 145A 0.104390 146A 0.104745 147A 0.105568 148A 0.107256 149A 0.108019 150A 0.109378 151A 0.110450 152A 0.112203 153A 0.114108 154A 0.115724 155A 0.118230 156A 0.119927 157A 0.121794 158A 0.123631 159A 0.124424 160A 0.124940 161A 0.125509 162A 0.125761 163A 0.126942 164A 0.130761 165A 0.131357 166A 0.132542 167A 0.134253 168A 0.135160 169A 0.135824 170A 0.136679 171A 0.137292 172A 0.138029 173A 0.138347 174A 0.138858 175A 0.139953 176A 0.141468 177A 0.142002 178A 0.144668 179A 0.145584 180A 0.146413 181A 0.147274 182A 0.148687 183A 0.150542 184A 0.151717 185A 0.151933 186A 0.152681 187A 0.152745 188A 0.153301 189A 0.153682 190A 0.155033 191A 0.157246 192A 0.158940 193A 0.160687 194A 0.163599 195A 0.163976 196A 0.165001 197A 0.166139 198A 0.166333 199A 0.166679 200A 0.167916 201A 0.168611 202A 0.170519 203A 0.171181 204A 0.171931 205A 0.173963 206A 0.175203 207A 0.175502 208A 0.176767 209A 0.177265 210A 0.178303 211A 0.179009 212A 0.179279 213A 0.182001 214A 0.183803 215A 0.186157 216A 0.186701 217A 0.187598 218A 0.188524 219A 0.189422 220A 0.191259 221A 0.192401 222A 0.194657 223A 0.195847 224A 0.195980 225A 0.196807 226A 0.197376 227A 0.198076 228A 0.199785 229A 0.200850 230A 0.202002 231A 0.202619 232A 0.203566 233A 0.204383 234A 0.205659 235A 0.207011 236A 0.207994 237A 0.208825 238A 0.210629 239A 0.211017 240A 0.211220 241A 0.212423 242A 0.212854 243A 0.214710 244A 0.215736 245A 0.215986 246A 0.216614 247A 0.217543 248A 0.219872 249A 0.221563 250A 0.221873 251A 0.222259 252A 0.223989 253A 0.225217 254A 0.225487 255A 0.227039 256A 0.228812 257A 0.229369 258A 0.230344 259A 0.231068 260A 0.232202 261A 0.233485 262A 0.234711 263A 0.235157 264A 0.236381 265A 0.238584 266A 0.240144 267A 0.241305 268A 0.241893 269A 0.243276 270A 0.243933 271A 0.245171 272A 0.245534 273A 0.246605 274A 0.249419 275A 0.250432 276A 0.251622 277A 0.253350 278A 0.255539 279A 0.257102 280A 0.257553 281A 0.258672 282A 0.259804 283A 0.261822 284A 0.262602 285A 0.263462 286A 0.263819 287A 0.265487 288A 0.266413 289A 0.267622 290A 0.268321 291A 0.270373 292A 0.270997 293A 0.272999 294A 0.274491 295A 0.275159 296A 0.275225 297A 0.276354 298A 0.277560 299A 0.277773 300A 0.278935 301A 0.281273 302A 0.281980 303A 0.283046 304A 0.283381 305A 0.284385 306A 0.285169 307A 0.288488 308A 0.289064 309A 0.290481 310A 0.292532 311A 0.293057 312A 0.293836 313A 0.294485 314A 0.295614 315A 0.297494 316A 0.297737 317A 0.298795 318A 0.299822 319A 0.301584 320A 0.301985 321A 0.303293 322A 0.304236 323A 0.305025 324A 0.307211 325A 0.307622 326A 0.308643 327A 0.309797 328A 0.312156 329A 0.312743 330A 0.313369 331A 0.314380 332A 0.315279 333A 0.316251 334A 0.317368 335A 0.318566 336A 0.320212 337A 0.320571 338A 0.320863 339A 0.321631 340A 0.322948 341A 0.323524 342A 0.323795 343A 0.325001 344A 0.325884 345A 0.326181 346A 0.327280 347A 0.328358 348A 0.328649 349A 0.329427 350A 0.331208 351A 0.331955 352A 0.332920 353A 0.334544 354A 0.335049 355A 0.336244 356A 0.336717 357A 0.337604 358A 0.338976 359A 0.339613 360A 0.341162 361A 0.341699 362A 0.342222 363A 0.342961 364A 0.344440 365A 0.344666 366A 0.346848 367A 0.347428 368A 0.348158 369A 0.349474 370A 0.350012 371A 0.350752 372A 0.352350 373A 0.352947 374A 0.354106 375A 0.355961 376A 0.356261 377A 0.357775 378A 0.357969 379A 0.358839 380A 0.359546 381A 0.360827 382A 0.361197 383A 0.362698 384A 0.364652 385A 0.365098 386A 0.366452 387A 0.367274 388A 0.368123 389A 0.368974 390A 0.370308 391A 0.370585 392A 0.371251 393A 0.371698 394A 0.373024 395A 0.374098 396A 0.375186 397A 0.375417 398A 0.376313 399A 0.376893 400A 0.377334 401A 0.378668 402A 0.379981 403A 0.381164 404A 0.381716 405A 0.382561 406A 0.383002 407A 0.383946 408A 0.385018 409A 0.385798 410A 0.387412 411A 0.388044 412A 0.388255 413A 0.388571 414A 0.389035 415A 0.391283 416A 0.391749 417A 0.394148 418A 0.394511 419A 0.394736 420A 0.395306 421A 0.397058 422A 0.397691 423A 0.398563 424A 0.398882 425A 0.400507 426A 0.402113 427A 0.402895 428A 0.403540 429A 0.405094 430A 0.405715 431A 0.406498 432A 0.406875 433A 0.407200 434A 0.409357 435A 0.410192 436A 0.410847 437A 0.413021 438A 0.413602 439A 0.414986 440A 0.416240 441A 0.417706 442A 0.418321 443A 0.419506 444A 0.419766 445A 0.420876 446A 0.421840 447A 0.422814 448A 0.423642 449A 0.425230 450A 0.426700 451A 0.426904 452A 0.428235 453A 0.429274 454A 0.431807 455A 0.432287 456A 0.432927 457A 0.433919 458A 0.435477 459A 0.436452 460A 0.437838 461A 0.439257 462A 0.439540 463A 0.439925 464A 0.440570 465A 0.442247 466A 0.444167 467A 0.444429 468A 0.445086 469A 0.446100 470A 0.446390 471A 0.448161 472A 0.448788 473A 0.450576 474A 0.451605 475A 0.452697 476A 0.453552 477A 0.454253 478A 0.454531 479A 0.455589 480A 0.456629 481A 0.456969 482A 0.458471 483A 0.459908 484A 0.460741 485A 0.461230 486A 0.461872 487A 0.463066 488A 0.464042 489A 0.466683 490A 0.466760 491A 0.468498 492A 0.469475 493A 0.469742 494A 0.471917 495A 0.474917 496A 0.476835 497A 0.478348 498A 0.479115 499A 0.479915 500A 0.480320 501A 0.481026 502A 0.482797 503A 0.484445 504A 0.484803 505A 0.485848 506A 0.487894 507A 0.489424 508A 0.491104 509A 0.492923 510A 0.493423 511A 0.495160 512A 0.496219 513A 0.498093 514A 0.498671 515A 0.499907 516A 0.501526 517A 0.503158 518A 0.503829 519A 0.504751 520A 0.505120 521A 0.506123 522A 0.508019 523A 0.508964 524A 0.509887 525A 0.510976 526A 0.513241 527A 0.514276 528A 0.515413 529A 0.516912 530A 0.518027 531A 0.519803 532A 0.520621 533A 0.523147 534A 0.523765 535A 0.525286 536A 0.526484 537A 0.528159 538A 0.528961 539A 0.530110 540A 0.531416 541A 0.532537 542A 0.534081 543A 0.535953 544A 0.536374 545A 0.538924 546A 0.539747 547A 0.541753 548A 0.542961 549A 0.544541 550A 0.546309 551A 0.547804 552A 0.548507 553A 0.550987 554A 0.551761 555A 0.553711 556A 0.554554 557A 0.556888 558A 0.557796 559A 0.559441 560A 0.561222 561A 0.562352 562A 0.563439 563A 0.565319 564A 0.566500 565A 0.566651 566A 0.568032 567A 0.569749 568A 0.571807 569A 0.572742 570A 0.574225 571A 0.576723 572A 0.577250 573A 0.578479 574A 0.579624 575A 0.581065 576A 0.581152 577A 0.583342 578A 0.585006 579A 0.587185 580A 0.587907 581A 0.589190 582A 0.589607 583A 0.591428 584A 0.593316 585A 0.593825 586A 0.595644 587A 0.597553 588A 0.598090 589A 0.599259 590A 0.600851 591A 0.601808 592A 0.602308 593A 0.603248 594A 0.603871 595A 0.604266 596A 0.606590 597A 0.608077 598A 0.609565 599A 0.612034 600A 0.612598 601A 0.613624 602A 0.615107 603A 0.615926 604A 0.616565 605A 0.618014 606A 0.620371 607A 0.621853 608A 0.623734 609A 0.624412 610A 0.624915 611A 0.626715 612A 0.628316 613A 0.630160 614A 0.631537 615A 0.632448 616A 0.633505 617A 0.634533 618A 0.635307 619A 0.636578 620A 0.638210 621A 0.638516 622A 0.639928 623A 0.642378 624A 0.643333 625A 0.644727 626A 0.645169 627A 0.646761 628A 0.647315 629A 0.647951 630A 0.649839 631A 0.651643 632A 0.652580 633A 0.654318 634A 0.655319 635A 0.656486 636A 0.657338 637A 0.659082 638A 0.660587 639A 0.662316 640A 0.662944 641A 0.663403 642A 0.665214 643A 0.666439 644A 0.668148 645A 0.669687 646A 0.671586 647A 0.672157 648A 0.673446 649A 0.674499 650A 0.675547 651A 0.677036 652A 0.679684 653A 0.681194 654A 0.681917 655A 0.683442 656A 0.684083 657A 0.685034 658A 0.687827 659A 0.689529 660A 0.690358 661A 0.691486 662A 0.692176 663A 0.693131 664A 0.695290 665A 0.696309 666A 0.697696 667A 0.698686 668A 0.700416 669A 0.702244 670A 0.702577 671A 0.703313 672A 0.704364 673A 0.705727 674A 0.706176 675A 0.707400 676A 0.709018 677A 0.709336 678A 0.710153 679A 0.712163 680A 0.713524 681A 0.715198 682A 0.716397 683A 0.717979 684A 0.718732 685A 0.719387 686A 0.721218 687A 0.721738 688A 0.723140 689A 0.724356 690A 0.724527 691A 0.725062 692A 0.726568 693A 0.727296 694A 0.728947 695A 0.729835 696A 0.730604 697A 0.732140 698A 0.733227 699A 0.734918 700A 0.736210 701A 0.737753 702A 0.738880 703A 0.740208 704A 0.740697 705A 0.743092 706A 0.743771 707A 0.744981 708A 0.746264 709A 0.746917 710A 0.747303 711A 0.748232 712A 0.750046 713A 0.750406 714A 0.751558 715A 0.752912 716A 0.753625 717A 0.754357 718A 0.755690 719A 0.757065 720A 0.758610 721A 0.759530 722A 0.761067 723A 0.762418 724A 0.763483 725A 0.765015 726A 0.765480 727A 0.767412 728A 0.768310 729A 0.769509 730A 0.770631 731A 0.771625 732A 0.772884 733A 0.774009 734A 0.774095 735A 0.776150 736A 0.778497 737A 0.779263 738A 0.780421 739A 0.781858 740A 0.782793 741A 0.783525 742A 0.785024 743A 0.786996 744A 0.788365 745A 0.788869 746A 0.789910 747A 0.790639 748A 0.792781 749A 0.794312 750A 0.795098 751A 0.797082 752A 0.797754 753A 0.799876 754A 0.801210 755A 0.802313 756A 0.803077 757A 0.805120 758A 0.806222 759A 0.807307 760A 0.809409 761A 0.809756 762A 0.810809 763A 0.812080 764A 0.812212 765A 0.816055 766A 0.818109 767A 0.818781 768A 0.820001 769A 0.820827 770A 0.822620 771A 0.824087 772A 0.826806 773A 0.827258 774A 0.829064 775A 0.831100 776A 0.832297 777A 0.833066 778A 0.834687 779A 0.835151 780A 0.838344 781A 0.838978 782A 0.840550 783A 0.841527 784A 0.842069 785A 0.844953 786A 0.845837 787A 0.846060 788A 0.847033 789A 0.849121 790A 0.849738 791A 0.851164 792A 0.853071 793A 0.853186 794A 0.853944 795A 0.854431 796A 0.856291 797A 0.857075 798A 0.858887 799A 0.859300 800A 0.859993 801A 0.861340 802A 0.863025 803A 0.864000 804A 0.864928 805A 0.865645 806A 0.867240 807A 0.868718 808A 0.869457 809A 0.871261 810A 0.872341 811A 0.872426 812A 0.875103 813A 0.875550 814A 0.876127 815A 0.877099 816A 0.879554 817A 0.881122 818A 0.882398 819A 0.884074 820A 0.885185 821A 0.885411 822A 0.888148 823A 0.888968 824A 0.891417 825A 0.894238 826A 0.894582 827A 0.895462 828A 0.896603 829A 0.897333 830A 0.899059 831A 0.899593 832A 0.901953 833A 0.902896 834A 0.906078 835A 0.906826 836A 0.908424 837A 0.909012 838A 0.910501 839A 0.913705 840A 0.914279 841A 0.914792 842A 0.916109 843A 0.918099 844A 0.919257 845A 0.919895 846A 0.921063 847A 0.922579 848A 0.925630 849A 0.926838 850A 0.927313 851A 0.928648 852A 0.930260 853A 0.932288 854A 0.933682 855A 0.934421 856A 0.935061 857A 0.937649 858A 0.938349 859A 0.939080 860A 0.940083 861A 0.941162 862A 0.942455 863A 0.943370 864A 0.944868 865A 0.945373 866A 0.947092 867A 0.948157 868A 0.948633 869A 0.949390 870A 0.950359 871A 0.952349 872A 0.952764 873A 0.954123 874A 0.955137 875A 0.955972 876A 0.958024 877A 0.959060 878A 0.960237 879A 0.960542 880A 0.962010 881A 0.963957 882A 0.964936 883A 0.966718 884A 0.967240 885A 0.968396 886A 0.969906 887A 0.971392 888A 0.972133 889A 0.972875 890A 0.973901 891A 0.975409 892A 0.976319 893A 0.977856 894A 0.978756 895A 0.981927 896A 0.983122 897A 0.983855 898A 0.984507 899A 0.986602 900A 0.987651 901A 0.987790 902A 0.990505 903A 0.991829 904A 0.992457 905A 0.992940 906A 0.995183 907A 0.996163 908A 0.997030 909A 0.998878 910A 0.999925 911A 1.001420 912A 1.001791 913A 1.002367 914A 1.005835 915A 1.006237 916A 1.007034 917A 1.008112 918A 1.010894 919A 1.011672 920A 1.012610 921A 1.013804 922A 1.016017 923A 1.017825 924A 1.019598 925A 1.019718 926A 1.022550 927A 1.023132 928A 1.025051 929A 1.025902 930A 1.028413 931A 1.030003 932A 1.031219 933A 1.032955 934A 1.033469 935A 1.034584 936A 1.037088 937A 1.037723 938A 1.038874 939A 1.041421 940A 1.042344 941A 1.043651 942A 1.044452 943A 1.047087 944A 1.047255 945A 1.048255 946A 1.048594 947A 1.051553 948A 1.052745 949A 1.053095 950A 1.054763 951A 1.056094 952A 1.057453 953A 1.059019 954A 1.060507 955A 1.062489 956A 1.063674 957A 1.064921 958A 1.066363 959A 1.067643 960A 1.068487 961A 1.069252 962A 1.070382 963A 1.071387 964A 1.076152 965A 1.076876 966A 1.078031 967A 1.079129 968A 1.079805 969A 1.080832 970A 1.081816 971A 1.084343 972A 1.085553 973A 1.086360 974A 1.087570 975A 1.089892 976A 1.090980 977A 1.091835 978A 1.093965 979A 1.095704 980A 1.096354 981A 1.098229 982A 1.101271 983A 1.102588 984A 1.104426 985A 1.105047 986A 1.107532 987A 1.109042 988A 1.111728 989A 1.112197 990A 1.114819 991A 1.115596 992A 1.117121 993A 1.118810 994A 1.122963 995A 1.123256 996A 1.124744 997A 1.125377 998A 1.127723 999A 1.129418 1000A 1.130673 1001A 1.130833 1002A 1.132045 1003A 1.133847 1004A 1.135853 1005A 1.136488 1006A 1.136948 1007A 1.137730 1008A 1.139446 1009A 1.140480 1010A 1.141930 1011A 1.142900 1012A 1.144271 1013A 1.145180 1014A 1.146665 1015A 1.147707 1016A 1.149210 1017A 1.150741 1018A 1.152089 1019A 1.153084 1020A 1.154855 1021A 1.155434 1022A 1.158052 1023A 1.158608 1024A 1.158923 1025A 1.162820 1026A 1.163341 1027A 1.165191 1028A 1.166673 1029A 1.167783 1030A 1.168859 1031A 1.169729 1032A 1.170546 1033A 1.171678 1034A 1.175064 1035A 1.177179 1036A 1.179324 1037A 1.180801 1038A 1.181663 1039A 1.183001 1040A 1.184678 1041A 1.186091 1042A 1.187787 1043A 1.189600 1044A 1.191050 1045A 1.192633 1046A 1.193874 1047A 1.196567 1048A 1.197629 1049A 1.199598 1050A 1.200883 1051A 1.202021 1052A 1.203921 1053A 1.204572 1054A 1.206789 1055A 1.207282 1056A 1.210701 1057A 1.212764 1058A 1.213442 1059A 1.216282 1060A 1.218532 1061A 1.219001 1062A 1.220253 1063A 1.222271 1064A 1.224028 1065A 1.225102 1066A 1.227182 1067A 1.229882 1068A 1.231371 1069A 1.232473 1070A 1.234279 1071A 1.236531 1072A 1.238933 1073A 1.241214 1074A 1.241749 1075A 1.242831 1076A 1.244778 1077A 1.246973 1078A 1.248126 1079A 1.250593 1080A 1.250975 1081A 1.252857 1082A 1.253853 1083A 1.254997 1084A 1.257285 1085A 1.261019 1086A 1.261900 1087A 1.262619 1088A 1.264580 1089A 1.265990 1090A 1.267740 1091A 1.268581 1092A 1.270260 1093A 1.270800 1094A 1.272750 1095A 1.274205 1096A 1.275691 1097A 1.277508 1098A 1.279869 1099A 1.281379 1100A 1.282586 1101A 1.285423 1102A 1.286203 1103A 1.288238 1104A 1.289986 1105A 1.291986 1106A 1.292830 1107A 1.295255 1108A 1.296837 1109A 1.299329 1110A 1.301160 1111A 1.304589 1112A 1.305034 1113A 1.307089 1114A 1.307878 1115A 1.309271 1116A 1.311531 1117A 1.313175 1118A 1.314851 1119A 1.316760 1120A 1.319153 1121A 1.319673 1122A 1.321299 1123A 1.323082 1124A 1.325135 1125A 1.328034 1126A 1.331293 1127A 1.332336 1128A 1.334883 1129A 1.338377 1130A 1.339836 1131A 1.341413 1132A 1.343097 1133A 1.344780 1134A 1.345702 1135A 1.347584 1136A 1.351440 1137A 1.351980 1138A 1.356049 1139A 1.356736 1140A 1.358278 1141A 1.359454 1142A 1.361643 1143A 1.363829 1144A 1.365485 1145A 1.366585 1146A 1.368705 1147A 1.369740 1148A 1.372357 1149A 1.374476 1150A 1.375955 1151A 1.378337 1152A 1.381157 1153A 1.381542 1154A 1.384568 1155A 1.385588 1156A 1.387691 1157A 1.388355 1158A 1.390790 1159A 1.393845 1160A 1.394073 1161A 1.395941 1162A 1.397755 1163A 1.399687 1164A 1.402554 1165A 1.404645 1166A 1.406388 1167A 1.407535 1168A 1.409469 1169A 1.410442 1170A 1.412644 1171A 1.413690 1172A 1.415512 1173A 1.416110 1174A 1.418499 1175A 1.420985 1176A 1.422967 1177A 1.424056 1178A 1.424630 1179A 1.425264 1180A 1.430948 1181A 1.431964 1182A 1.432976 1183A 1.434210 1184A 1.434908 1185A 1.437512 1186A 1.439271 1187A 1.442522 1188A 1.445976 1189A 1.446434 1190A 1.448723 1191A 1.450775 1192A 1.452108 1193A 1.453258 1194A 1.455579 1195A 1.456880 1196A 1.458994 1197A 1.460315 1198A 1.461952 1199A 1.464566 1200A 1.465993 1201A 1.467034 1202A 1.468855 1203A 1.470824 1204A 1.472279 1205A 1.475799 1206A 1.478567 1207A 1.480177 1208A 1.481008 1209A 1.483532 1210A 1.486121 1211A 1.487280 1212A 1.489294 1213A 1.491270 1214A 1.494046 1215A 1.495806 1216A 1.499413 1217A 1.500841 1218A 1.503300 1219A 1.505101 1220A 1.506406 1221A 1.506911 1222A 1.508674 1223A 1.509715 1224A 1.512599 1225A 1.514025 1226A 1.516754 1227A 1.517803 1228A 1.520557 1229A 1.522313 1230A 1.523925 1231A 1.524834 1232A 1.526377 1233A 1.527226 1234A 1.528369 1235A 1.530653 1236A 1.534221 1237A 1.535433 1238A 1.539001 1239A 1.541471 1240A 1.542693 1241A 1.543688 1242A 1.545110 1243A 1.545866 1244A 1.548911 1245A 1.549104 1246A 1.553992 1247A 1.554268 1248A 1.556673 1249A 1.558273 1250A 1.559014 1251A 1.559822 1252A 1.562260 1253A 1.563490 1254A 1.566123 1255A 1.567338 1256A 1.567902 1257A 1.568612 1258A 1.570610 1259A 1.573644 1260A 1.574581 1261A 1.575742 1262A 1.576780 1263A 1.578072 1264A 1.579800 1265A 1.581566 1266A 1.581711 1267A 1.583763 1268A 1.585948 1269A 1.587997 1270A 1.589400 1271A 1.590366 1272A 1.593787 1273A 1.594613 1274A 1.596954 1275A 1.600658 1276A 1.602079 1277A 1.603795 1278A 1.608032 1279A 1.608745 1280A 1.610472 1281A 1.612392 1282A 1.613241 1283A 1.618375 1284A 1.619635 1285A 1.621124 1286A 1.622054 1287A 1.625654 1288A 1.626626 1289A 1.628607 1290A 1.629520 1291A 1.633524 1292A 1.636350 1293A 1.636548 1294A 1.637700 1295A 1.638509 1296A 1.641288 1297A 1.642601 1298A 1.645584 1299A 1.647990 1300A 1.651184 1301A 1.651854 1302A 1.652621 1303A 1.653843 1304A 1.656625 1305A 1.657946 1306A 1.662134 1307A 1.663115 1308A 1.666772 1309A 1.667640 1310A 1.670813 1311A 1.672558 1312A 1.675067 1313A 1.678742 1314A 1.680235 1315A 1.681051 1316A 1.682133 1317A 1.683879 1318A 1.685837 1319A 1.688851 1320A 1.692310 1321A 1.693605 1322A 1.694445 1323A 1.697252 1324A 1.698613 1325A 1.699501 1326A 1.703919 1327A 1.705798 1328A 1.706715 1329A 1.709334 1330A 1.711122 1331A 1.712372 1332A 1.713695 1333A 1.714777 1334A 1.718110 1335A 1.718540 1336A 1.721584 1337A 1.722110 1338A 1.722932 1339A 1.724507 1340A 1.725518 1341A 1.728827 1342A 1.730387 1343A 1.732693 1344A 1.733454 1345A 1.734541 1346A 1.736960 1347A 1.738360 1348A 1.742622 1349A 1.744227 1350A 1.745856 1351A 1.746563 1352A 1.749275 1353A 1.749861 1354A 1.752155 1355A 1.753382 1356A 1.753537 1357A 1.756665 1358A 1.759077 1359A 1.761452 1360A 1.762093 1361A 1.765077 1362A 1.766859 1363A 1.768861 1364A 1.770819 1365A 1.771945 1366A 1.773072 1367A 1.775391 1368A 1.776354 1369A 1.779602 1370A 1.780931 1371A 1.782654 1372A 1.784091 1373A 1.787605 1374A 1.788060 1375A 1.790773 1376A 1.791208 1377A 1.793215 1378A 1.793975 1379A 1.796622 1380A 1.798564 1381A 1.800497 1382A 1.802746 1383A 1.805030 1384A 1.806994 1385A 1.809752 1386A 1.810934 1387A 1.814986 1388A 1.817539 1389A 1.819838 1390A 1.820860 1391A 1.824548 1392A 1.826548 1393A 1.828317 1394A 1.830955 1395A 1.831347 1396A 1.832651 1397A 1.836184 1398A 1.837722 1399A 1.839474 1400A 1.847321 1401A 1.847856 1402A 1.850606 1403A 1.852008 1404A 1.855170 1405A 1.855901 1406A 1.856601 1407A 1.860742 1408A 1.862515 1409A 1.864099 1410A 1.867572 1411A 1.870050 1412A 1.870655 1413A 1.875611 1414A 1.877593 1415A 1.878027 1416A 1.879202 1417A 1.882124 1418A 1.883594 1419A 1.884783 1420A 1.886330 1421A 1.889741 1422A 1.891207 1423A 1.892767 1424A 1.896912 1425A 1.898494 1426A 1.902193 1427A 1.905124 1428A 1.907280 1429A 1.909838 1430A 1.912794 1431A 1.913962 1432A 1.915911 1433A 1.917714 1434A 1.921650 1435A 1.923447 1436A 1.924663 1437A 1.928461 1438A 1.930239 1439A 1.932640 1440A 1.934399 1441A 1.937409 1442A 1.940789 1443A 1.941545 1444A 1.944731 1445A 1.947195 1446A 1.951461 1447A 1.952375 1448A 1.954117 1449A 1.959705 1450A 1.961218 1451A 1.963001 1452A 1.964777 1453A 1.969045 1454A 1.970873 1455A 1.972476 1456A 1.974512 1457A 1.977061 1458A 1.980099 1459A 1.983812 1460A 1.984264 1461A 1.989322 1462A 1.990368 1463A 1.991300 1464A 1.994919 1465A 1.999266 1466A 2.000580 1467A 2.005015 1468A 2.006310 1469A 2.007883 1470A 2.010746 1471A 2.014836 1472A 2.016455 1473A 2.017895 1474A 2.019815 1475A 2.023235 1476A 2.024500 1477A 2.025346 1478A 2.028266 1479A 2.030193 1480A 2.031816 1481A 2.032101 1482A 2.034950 1483A 2.037829 1484A 2.042093 1485A 2.045614 1486A 2.047002 1487A 2.050722 1488A 2.053765 1489A 2.055841 1490A 2.057459 1491A 2.061438 1492A 2.065395 1493A 2.066737 1494A 2.067155 1495A 2.072549 1496A 2.075232 1497A 2.078427 1498A 2.079266 1499A 2.081861 1500A 2.084879 1501A 2.088504 1502A 2.088975 1503A 2.092033 1504A 2.094659 1505A 2.095199 1506A 2.100715 1507A 2.101805 1508A 2.106594 1509A 2.112085 1510A 2.114666 1511A 2.119686 1512A 2.123899 1513A 2.126344 1514A 2.131299 1515A 2.135003 1516A 2.140379 1517A 2.142607 1518A 2.147035 1519A 2.150178 1520A 2.153659 1521A 2.155306 1522A 2.158684 1523A 2.165407 1524A 2.168874 1525A 2.170971 1526A 2.175363 1527A 2.178218 1528A 2.179395 1529A 2.182670 1530A 2.185511 1531A 2.186317 1532A 2.189794 1533A 2.193075 1534A 2.194003 1535A 2.195357 1536A 2.197973 1537A 2.201047 1538A 2.204208 1539A 2.206014 1540A 2.206613 1541A 2.208107 1542A 2.210914 1543A 2.213639 1544A 2.218356 1545A 2.219687 1546A 2.220632 1547A 2.224982 1548A 2.226115 1549A 2.228331 1550A 2.230340 1551A 2.232867 1552A 2.234889 1553A 2.235762 1554A 2.239306 1555A 2.244144 1556A 2.245208 1557A 2.247373 1558A 2.252154 1559A 2.253456 1560A 2.258271 1561A 2.258608 1562A 2.260740 1563A 2.264106 1564A 2.265387 1565A 2.267130 1566A 2.267714 1567A 2.269593 1568A 2.271073 1569A 2.275518 1570A 2.276257 1571A 2.278477 1572A 2.280973 1573A 2.282349 1574A 2.284357 1575A 2.286682 1576A 2.289040 1577A 2.290776 1578A 2.292298 1579A 2.294480 1580A 2.295578 1581A 2.297770 1582A 2.299718 1583A 2.301905 1584A 2.304324 1585A 2.306293 1586A 2.310059 1587A 2.314314 1588A 2.318085 1589A 2.319805 1590A 2.321486 1591A 2.324032 1592A 2.326887 1593A 2.328190 1594A 2.329750 1595A 2.330572 1596A 2.333104 1597A 2.336037 1598A 2.338406 1599A 2.341653 1600A 2.342732 1601A 2.344261 1602A 2.346200 1603A 2.351284 1604A 2.352533 1605A 2.354906 1606A 2.358059 1607A 2.360964 1608A 2.361959 1609A 2.362655 1610A 2.365710 1611A 2.366136 1612A 2.369563 1613A 2.370349 1614A 2.372678 1615A 2.374764 1616A 2.376521 1617A 2.376592 1618A 2.379221 1619A 2.382250 1620A 2.384066 1621A 2.385486 1622A 2.387303 1623A 2.388743 1624A 2.390874 1625A 2.392228 1626A 2.395084 1627A 2.396356 1628A 2.397700 1629A 2.399654 1630A 2.400980 1631A 2.402201 1632A 2.406511 1633A 2.409806 1634A 2.410730 1635A 2.410993 1636A 2.416221 1637A 2.417641 1638A 2.420179 1639A 2.421404 1640A 2.422365 1641A 2.424882 1642A 2.427571 1643A 2.431160 1644A 2.432487 1645A 2.433421 1646A 2.434280 1647A 2.438253 1648A 2.440115 1649A 2.444945 1650A 2.446724 1651A 2.447540 1652A 2.448680 1653A 2.451805 1654A 2.454351 1655A 2.455308 1656A 2.456945 1657A 2.458137 1658A 2.459140 1659A 2.459823 1660A 2.462319 1661A 2.466309 1662A 2.466520 1663A 2.469368 1664A 2.470631 1665A 2.472379 1666A 2.474130 1667A 2.476000 1668A 2.479132 1669A 2.483073 1670A 2.485130 1671A 2.486656 1672A 2.490430 1673A 2.493336 1674A 2.494739 1675A 2.498031 1676A 2.500311 1677A 2.500923 1678A 2.502780 1679A 2.504874 1680A 2.510686 1681A 2.511108 1682A 2.514708 1683A 2.518283 1684A 2.519370 1685A 2.520290 1686A 2.520759 1687A 2.524587 1688A 2.525200 1689A 2.527073 1690A 2.528954 1691A 2.532532 1692A 2.533684 1693A 2.534529 1694A 2.536909 1695A 2.539096 1696A 2.542333 1697A 2.543478 1698A 2.546193 1699A 2.550762 1700A 2.551938 1701A 2.553887 1702A 2.554946 1703A 2.556639 1704A 2.558234 1705A 2.560111 1706A 2.561830 1707A 2.564525 1708A 2.566106 1709A 2.567718 1710A 2.571380 1711A 2.572749 1712A 2.574975 1713A 2.575745 1714A 2.577519 1715A 2.580810 1716A 2.583158 1717A 2.585958 1718A 2.588438 1719A 2.590781 1720A 2.593131 1721A 2.594354 1722A 2.599849 1723A 2.601541 1724A 2.601927 1725A 2.605263 1726A 2.605690 1727A 2.608691 1728A 2.609394 1729A 2.613107 1730A 2.614670 1731A 2.616748 1732A 2.618554 1733A 2.619104 1734A 2.622963 1735A 2.627789 1736A 2.629017 1737A 2.631166 1738A 2.633337 1739A 2.634554 1740A 2.637874 1741A 2.639311 1742A 2.641251 1743A 2.641810 1744A 2.645521 1745A 2.646000 1746A 2.647697 1747A 2.648777 1748A 2.650486 1749A 2.654535 1750A 2.657016 1751A 2.657616 1752A 2.658299 1753A 2.659144 1754A 2.660993 1755A 2.663850 1756A 2.665079 1757A 2.666850 1758A 2.668563 1759A 2.671204 1760A 2.673828 1761A 2.674981 1762A 2.675243 1763A 2.678744 1764A 2.679915 1765A 2.680518 1766A 2.682475 1767A 2.683655 1768A 2.687460 1769A 2.688577 1770A 2.690766 1771A 2.693109 1772A 2.695270 1773A 2.695883 1774A 2.698458 1775A 2.701347 1776A 2.703309 1777A 2.705655 1778A 2.707920 1779A 2.709254 1780A 2.713872 1781A 2.716163 1782A 2.720112 1783A 2.723560 1784A 2.723799 1785A 2.724629 1786A 2.728103 1787A 2.730641 1788A 2.733198 1789A 2.735713 1790A 2.740014 1791A 2.740613 1792A 2.744220 1793A 2.745120 1794A 2.747644 1795A 2.749048 1796A 2.750496 1797A 2.753422 1798A 2.756952 1799A 2.758271 1800A 2.761101 1801A 2.763802 1802A 2.766027 1803A 2.767510 1804A 2.769136 1805A 2.770432 1806A 2.772749 1807A 2.774747 1808A 2.776727 1809A 2.777683 1810A 2.778913 1811A 2.783298 1812A 2.783594 1813A 2.784764 1814A 2.788850 1815A 2.789655 1816A 2.792175 1817A 2.792425 1818A 2.796829 1819A 2.798673 1820A 2.800064 1821A 2.803355 1822A 2.805544 1823A 2.807576 1824A 2.811027 1825A 2.813060 1826A 2.815419 1827A 2.817425 1828A 2.819632 1829A 2.823932 1830A 2.826975 1831A 2.828245 1832A 2.828769 1833A 2.830580 1834A 2.832600 1835A 2.838679 1836A 2.840166 1837A 2.841375 1838A 2.847097 1839A 2.849554 1840A 2.851339 1841A 2.851588 1842A 2.853851 1843A 2.855974 1844A 2.858657 1845A 2.859310 1846A 2.862919 1847A 2.865191 1848A 2.866898 1849A 2.867810 1850A 2.869640 1851A 2.872294 1852A 2.875882 1853A 2.877663 1854A 2.882363 1855A 2.884111 1856A 2.886029 1857A 2.886866 1858A 2.890631 1859A 2.894261 1860A 2.894711 1861A 2.897180 1862A 2.901677 1863A 2.903584 1864A 2.906009 1865A 2.907360 1866A 2.912490 1867A 2.914815 1868A 2.915414 1869A 2.918320 1870A 2.922049 1871A 2.924931 1872A 2.926852 1873A 2.929866 1874A 2.930730 1875A 2.935600 1876A 2.938383 1877A 2.939182 1878A 2.942857 1879A 2.948523 1880A 2.952627 1881A 2.955318 1882A 2.956238 1883A 2.957932 1884A 2.960757 1885A 2.964910 1886A 2.969002 1887A 2.976377 1888A 2.978631 1889A 2.980265 1890A 2.982837 1891A 2.991861 1892A 2.996003 1893A 2.998641 1894A 3.001963 1895A 3.008100 1896A 3.009463 1897A 3.010955 1898A 3.011648 1899A 3.016054 1900A 3.021679 1901A 3.023110 1902A 3.024479 1903A 3.029370 1904A 3.031541 1905A 3.041376 1906A 3.046804 1907A 3.047483 1908A 3.050139 1909A 3.052479 1910A 3.055933 1911A 3.057423 1912A 3.060101 1913A 3.062115 1914A 3.065241 1915A 3.065668 1916A 3.068926 1917A 3.075100 1918A 3.078730 1919A 3.080406 1920A 3.084707 1921A 3.086576 1922A 3.088529 1923A 3.093168 1924A 3.097058 1925A 3.102462 1926A 3.103433 1927A 3.105424 1928A 3.107002 1929A 3.108843 1930A 3.113599 1931A 3.116569 1932A 3.117170 1933A 3.122897 1934A 3.124442 1935A 3.125114 1936A 3.129099 1937A 3.130355 1938A 3.133436 1939A 3.137758 1940A 3.139440 1941A 3.141893 1942A 3.144137 1943A 3.146264 1944A 3.148152 1945A 3.152332 1946A 3.157513 1947A 3.162374 1948A 3.163563 1949A 3.166421 1950A 3.168115 1951A 3.173744 1952A 3.176430 1953A 3.179947 1954A 3.184693 1955A 3.187368 1956A 3.191858 1957A 3.193853 1958A 3.198137 1959A 3.201508 1960A 3.204244 1961A 3.206781 1962A 3.210965 1963A 3.213903 1964A 3.218908 1965A 3.221605 1966A 3.222301 1967A 3.227181 1968A 3.228348 1969A 3.231606 1970A 3.239321 1971A 3.241959 1972A 3.248498 1973A 3.253923 1974A 3.255990 1975A 3.259815 1976A 3.260401 1977A 3.270782 1978A 3.275782 1979A 3.279435 1980A 3.282978 1981A 3.285117 1982A 3.288180 1983A 3.294611 1984A 3.296603 1985A 3.300945 1986A 3.303773 1987A 3.306460 1988A 3.314135 1989A 3.314994 1990A 3.317939 1991A 3.319726 1992A 3.321139 1993A 3.325582 1994A 3.327139 1995A 3.329704 1996A 3.332587 1997A 3.337854 1998A 3.347504 1999A 3.350008 2000A 3.351443 2001A 3.352356 2002A 3.359041 2003A 3.360454 2004A 3.364446 2005A 3.368554 2006A 3.371499 2007A 3.374429 2008A 3.381041 2009A 3.385059 2010A 3.392952 2011A 3.397560 2012A 3.400131 2013A 3.405004 2014A 3.412067 2015A 3.412667 2016A 3.422971 2017A 3.424641 2018A 3.431664 2019A 3.433166 2020A 3.437065 2021A 3.440063 2022A 3.445637 2023A 3.450542 2024A 3.456600 2025A 3.461099 2026A 3.461413 2027A 3.467117 2028A 3.472377 2029A 3.473103 2030A 3.481162 2031A 3.484883 2032A 3.489176 2033A 3.492905 2034A 3.496348 2035A 3.498169 2036A 3.502554 2037A 3.506467 2038A 3.511310 2039A 3.513553 2040A 3.520361 2041A 3.529029 2042A 3.529852 2043A 3.537945 2044A 3.547113 2045A 3.550451 2046A 3.559720 2047A 3.568070 2048A 3.570694 2049A 3.573654 2050A 3.579809 2051A 3.582821 2052A 3.586084 2053A 3.590473 2054A 3.596875 2055A 3.599329 2056A 3.603642 2057A 3.606174 2058A 3.611110 2059A 3.613123 2060A 3.616672 2061A 3.622194 2062A 3.623572 2063A 3.625781 2064A 3.628708 2065A 3.632102 2066A 3.634853 2067A 3.640481 2068A 3.645486 2069A 3.651252 2070A 3.655928 2071A 3.659035 2072A 3.660754 2073A 3.666746 2074A 3.669154 2075A 3.674351 2076A 3.680959 2077A 3.685601 2078A 3.691805 2079A 3.699713 2080A 3.702108 2081A 3.706480 2082A 3.712275 2083A 3.713751 2084A 3.716411 2085A 3.723759 2086A 3.726042 2087A 3.730785 2088A 3.736508 2089A 3.738529 2090A 3.743282 2091A 3.746847 2092A 3.751495 2093A 3.753711 2094A 3.757156 2095A 3.761488 2096A 3.768301 2097A 3.777790 2098A 3.779055 2099A 3.780420 2100A 3.785848 2101A 3.792422 2102A 3.797218 2103A 3.800843 2104A 3.808232 2105A 3.813087 2106A 3.815908 2107A 3.823899 2108A 3.830209 2109A 3.841040 2110A 3.842199 2111A 3.849226 2112A 3.853893 2113A 3.861457 2114A 3.869832 2115A 3.872580 2116A 3.875980 2117A 3.879675 2118A 3.895818 2119A 3.897969 2120A 3.901496 2121A 3.911264 2122A 3.919842 2123A 3.928673 2124A 3.938376 2125A 3.941343 2126A 3.945111 2127A 3.949985 2128A 3.954363 2129A 3.961756 2130A 3.967461 2131A 3.974302 2132A 3.978767 2133A 3.984033 2134A 3.992696 2135A 3.993593 2136A 4.004987 2137A 4.008291 2138A 4.012574 2139A 4.024963 2140A 4.031958 2141A 4.035481 2142A 4.049847 2143A 4.052563 2144A 4.063638 2145A 4.073358 2146A 4.075324 2147A 4.085698 2148A 4.090706 2149A 4.093395 2150A 4.098360 2151A 4.102828 2152A 4.116658 2153A 4.119102 2154A 4.120275 2155A 4.122890 2156A 4.127607 2157A 4.137814 2158A 4.144165 2159A 4.149438 2160A 4.151603 2161A 4.153177 2162A 4.156751 2163A 4.165936 2164A 4.166464 2165A 4.174023 2166A 4.177283 2167A 4.181686 2168A 4.192393 2169A 4.196671 2170A 4.203543 2171A 4.207018 2172A 4.218515 2173A 4.228380 2174A 4.236937 2175A 4.252738 2176A 4.260351 2177A 4.264844 2178A 4.269948 2179A 4.284982 2180A 4.292591 2181A 4.315724 2182A 4.319578 2183A 4.327268 2184A 4.351048 2185A 4.351715 2186A 4.362768 2187A 4.368325 2188A 4.371365 2189A 4.376989 2190A 4.380183 2191A 4.385780 2192A 4.388592 2193A 4.397741 2194A 4.402589 2195A 4.407892 2196A 4.413604 2197A 4.420463 2198A 4.427217 2199A 4.436682 2200A 4.440500 2201A 4.445009 2202A 4.448654 2203A 4.459467 2204A 4.461276 2205A 4.472359 2206A 4.480284 2207A 4.487272 2208A 4.497446 2209A 4.503726 2210A 4.506323 2211A 4.518899 2212A 4.520918 2213A 4.533001 2214A 4.545629 2215A 4.553232 2216A 4.564492 2217A 4.569794 2218A 4.583290 2219A 4.589024 2220A 4.592025 2221A 4.602002 2222A 4.605643 2223A 4.608503 2224A 4.618340 2225A 4.624838 2226A 4.632287 2227A 4.648184 2228A 4.650074 2229A 4.659723 2230A 4.664878 2231A 4.690696 2232A 4.697292 2233A 4.705839 2234A 4.707648 2235A 4.720541 2236A 4.728382 2237A 4.753156 2238A 4.761628 2239A 4.772936 2240A 4.780625 2241A 4.796459 2242A 4.806583 2243A 4.815441 2244A 4.824169 2245A 4.825857 2246A 4.839896 2247A 4.845647 2248A 4.859883 2249A 4.865203 2250A 4.868945 2251A 4.876009 2252A 4.880285 2253A 4.886895 2254A 4.904888 2255A 4.914931 2256A 4.921420 2257A 4.923756 2258A 4.934011 2259A 4.938001 2260A 4.950131 2261A 4.952706 2262A 4.959198 2263A 4.963178 2264A 4.973214 2265A 4.980954 2266A 4.987853 2267A 4.994357 2268A 5.003831 2269A 5.016008 2270A 5.016634 2271A 5.025848 2272A 5.031857 2273A 5.035341 2274A 5.043254 2275A 5.046252 2276A 5.048777 2277A 5.055581 2278A 5.062222 2279A 5.066214 2280A 5.072766 2281A 5.073397 2282A 5.080397 2283A 5.082017 2284A 5.087048 2285A 5.089421 2286A 5.095468 2287A 5.096843 2288A 5.104886 2289A 5.108053 2290A 5.114418 2291A 5.125642 2292A 5.128342 2293A 5.135159 2294A 5.140429 2295A 5.146516 2296A 5.153180 2297A 5.157213 2298A 5.164729 2299A 5.171060 2300A 5.178437 2301A 5.185013 2302A 5.190011 2303A 5.204718 2304A 5.207010 2305A 5.211753 2306A 5.216646 2307A 5.228064 2308A 5.232649 2309A 5.243380 2310A 5.255052 2311A 5.260647 2312A 5.273385 2313A 5.280017 2314A 5.299350 2315A 5.302738 2316A 5.312248 2317A 5.312909 2318A 5.322434 2319A 5.329035 2320A 5.335719 2321A 5.336197 2322A 5.347287 2323A 5.351281 2324A 5.357555 2325A 5.362401 2326A 5.370475 2327A 5.378659 2328A 5.381206 2329A 5.390514 2330A 5.402301 2331A 5.407046 2332A 5.410854 2333A 5.425465 2334A 5.436761 2335A 5.441152 2336A 5.449642 2337A 5.458259 2338A 5.460244 2339A 5.467431 2340A 5.472716 2341A 5.476397 2342A 5.484849 2343A 5.489680 2344A 5.501067 2345A 5.501317 2346A 5.505389 2347A 5.511321 2348A 5.518692 2349A 5.524184 2350A 5.527475 2351A 5.536307 2352A 5.542645 2353A 5.548399 2354A 5.557942 2355A 5.563312 2356A 5.574071 2357A 5.576849 2358A 5.582218 2359A 5.586944 2360A 5.598098 2361A 5.601499 2362A 5.638599 2363A 5.644402 2364A 5.652187 2365A 5.666988 2366A 5.691718 2367A 5.705289 2368A 5.713015 2369A 5.719142 2370A 5.736894 2371A 5.769048 2372A 5.781814 2373A 5.816897 2374A 5.840238 2375A 5.863342 2376A 5.877617 2377A 5.885758 2378A 5.914545 2379A 5.932434 2380A 5.955207 2381A 5.965133 2382A 5.992664 2383A 6.006649 2384A 6.018093 2385A 6.042825 2386A 6.064124 2387A 6.078476 2388A 6.133202 2389A 6.166793 2390A 6.199353 2391A 6.214736 2392A 6.236410 2393A 6.246735 2394A 6.275404 2395A 6.321166 2396A 6.363936 2397A 6.386940 2398A 6.422002 2399A 6.457685 2400A 6.477257 2401A 6.546943 2402A 6.592406 2403A 6.634724 2404A 6.676825 2405A 6.688857 2406A 6.736757 2407A 6.788210 2408A 6.848105 2409A 6.887183 2410A 6.988665 2411A 7.121526 2412A 7.173320 2413A 7.212099 2414A 7.294814 2415A 7.353759 2416A 7.418649 2417A 7.516533 2418A 7.522116 2419A 7.573873 2420A 7.619010 2421A 7.650085 2422A 7.705573 2423A 7.746565 2424A 7.770507 2425A 7.848018 2426A 8.005672 2427A 8.007677 2428A 8.064197 2429A 8.212391 2430A 8.388679 2431A 8.625300 2432A 9.197163 2433A 17.848901 2434A 18.047473 2435A 18.120450 2436A 18.130991 2437A 18.185070 2438A 18.339148 2439A 18.342844 2440A 18.401105 2441A 18.425485 2442A 18.441112 2443A 18.452149 2444A 18.521960 2445A 18.541970 2446A 18.589196 2447A 18.605582 2448A 18.637460 2449A 18.689481 2450A 18.727882 2451A 18.752808 2452A 18.819995 2453A 18.858167 2454A 18.949841 2455A 19.024564 2456A 19.042781 2457A 19.154195 2458A 19.174703 2459A 19.226025 2460A 19.250863 2461A 19.295550 2462A 19.320760 2463A 19.363990 2464A 19.469499 2465A 19.498741 2466A 19.536627 2467A 19.620778 2468A 19.668060 2469A 19.699237 2470A 19.820366 2471A 20.099201 2472A 20.192912 2473A 20.214246 2474A 20.236372 2475A 20.267198 2476A 20.356612 2477A 20.473704 2478A 20.538657 2479A 20.578049 2480A 20.667380 2481A 20.744210 2482A 20.790407 2483A 20.813255 2484A 20.985785 2485A 21.046193 2486A 21.112982 2487A 21.127496 2488A 21.367566 2489A 21.456860 2490A 21.545480 2491A 21.738852 2492A 21.908443 2493A 22.311733 2494A 22.407492 2495A 22.461227 2496A 22.863055 2497A 23.158984 2498A 23.622420 2499A 23.714417 2500A 23.841145 2501A 24.014650 2502A 24.320959 2503A 25.400224 2504A 27.421346 2505A 33.532413 2506A 33.557600 Final Occupation by Irrep: A DOCC [ 95 ] @DF-RHF Final Energy: -2760.15643157413069 => Energetics <= Nuclear Repulsion Energy = 2593.3640925965278257 One-Electron Energy = -8982.3904239727962704 Two-Electron Energy = 3628.8698998021372972 Total Energy = -2760.1564315741306928 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: 1858.8127 Y: 155.0205 Z: -97.3995 Electronic Dipole Moment: [e a0] X: -1859.0805 Y: -155.0625 Z: 97.4222 Dipole Moment: [e a0] X: -0.2678 Y: -0.0421 Z: 0.0227 Total: 0.2720 Dipole Moment: [D] X: -0.6807 Y: -0.1069 Z: 0.0577 Total: 0.6914 *** tstop() called on localhost.localdomain at Thu Nov 26 17:59:24 2020 Module time: user time = 151508.44 seconds = 2525.14 minutes system time = 22869.46 seconds = 381.16 minutes total time = 3914 seconds = 65.23 minutes Total time: user time = 514320.79 seconds = 8572.01 minutes system time = 105256.98 seconds = 1754.28 minutes total time = 14191 seconds = 236.52 minutes --------------------------------------------------------- SAPT(DFT): delta HF Segment by Daniel G. A. Smith and Rob Parrish --------------------------------------------------------- ==> Preparing SAPT Data Cache <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 80 Integrals threads: 80 Memory [MiB]: 572204 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-QZVPP-JKFIT Number of shells: 3114 Number of basis function: 9524 Number of Cartesian functions: 11185 Spherical Harmonics?: true Max angular momentum: 6 ==> E10 Electostatics <== Elst10,r -63.88906723 [mEh] ==> E10 Exchange <== Exch10(S^2) 136.72316408 [mEh] Exch10 139.57878190 [mEh] ==> E20 Induction <== => Uncoupled Induction <= Ind20,u (A<-B) -105.34048214 [mEh] Ind20,u (A->B) -25.32477274 [mEh] Ind20,u -130.66525488 [mEh] Exch-Ind20,u (A<-B) 93.89618126 [mEh] Exch-Ind20,u (A->B) 22.90970812 [mEh] Exch-Ind20,u 116.80588938 [mEh] => Coupled Induction <= --------------------------------------------------- SAPT Coupled Induction Solver --------------------------------------------------- Maxiter = 20 Convergence = 1.000E-06 --------------------------------------------------- Iter (A<-B) (B->A) Time [s] --------------------------------------------------- Guess 1.092304e-01 1.682955e-01 408 1 5.784325e-02 8.881865e-02 874 2 1.426169e-02 2.421574e-02 1284 3 8.637243e-03 1.454464e-02 1694 4 4.189646e-03 4.173810e-03 2090 5 2.415809e-03 2.198520e-03 2490 6 1.098468e-03 7.036877e-04 2877 7 5.757962e-04 2.733579e-04 3280 8 3.399116e-04 8.913820e-05 3770 9 1.898380e-04 4.142831e-05 4271 10 9.821015e-05 1.930934e-05 4668 11 4.623897e-05 1.322885e-05 5082 12 2.626493e-05 1.378775e-05 5502 13 1.312262e-05 1.066940e-05 5900 14 6.630562e-06 4.518897e-06 6378 15 3.400930e-06 1.732865e-06 6828 16 1.854126e-06 5.570273e-07* 7224 17 1.011641e-06 5.570273e-07* 7472 18 4.912468e-07* 5.570273e-07* 7709 --------------------------------------------------- Ind20,r (A<-B) -128.42900948 [mEh] Ind20,r (A->B) -32.80316685 [mEh] Ind20,r -161.23217633 [mEh] Exch-Ind20,r (A<-B) 114.55155983 [mEh] Exch-Ind20,r (A->B) 30.14807298 [mEh] Exch-Ind20,r 144.69963281 [mEh] SAPT(HF) Results ------------------------------------------------------------------------------------------------- Electrostatics -63.88906723 [mEh] -40.09099495 [kcal/mol] -167.74072289 [kJ/mol] Elst10,r -63.88906723 [mEh] -40.09099495 [kcal/mol] -167.74072289 [kJ/mol] Exchange 139.57878190 [mEh] 87.58700798 [kcal/mol] 366.46404139 [kJ/mol] Exch10 139.57878190 [mEh] 87.58700798 [kcal/mol] 366.46404139 [kJ/mol] Exch10(S^2) 136.72316408 [mEh] 85.79508074 [kcal/mol] 358.96661783 [kJ/mol] Induction -16.53254352 [mEh] -10.37432768 [kcal/mol] -43.40618703 [kJ/mol] Ind20,r -161.23217633 [mEh] -101.17471813 [kcal/mol] -423.31502064 [kJ/mol] Exch-Ind20,r 144.69963281 [mEh] 90.80039044 [kcal/mol] 379.90883361 [kJ/mol] Induction (A<-B) -13.87744965 [mEh] -8.70823113 [kcal/mol] -36.43523903 [kJ/mol] Induction (A->B) -2.65509387 [mEh] -1.66609656 [kcal/mol] -6.97094800 [kJ/mol] Total SAPT 59.15717115 [mEh] 37.12168534 [kcal/mol] 155.31713147 [kJ/mol] Total HF 56.59961095 [mEh] 35.51679208 [kcal/mol] 148.60225807 [kJ/mol] Delta HF -2.55756020 [mEh] -1.60489326 [kcal/mol] -6.71487339 [kJ/mol] ------------------------------------------------------------------------------------------------- *** tstart() called on localhost.localdomain *** at Thu Nov 26 20:43:15 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): DFT Monomer A --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 80 Threads, 762939 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 Gh(ZN) 5.211338900933 0.438568831964 -0.272968777148 63.929142010000 Gh(N) 5.362125900933 -1.187053168036 -1.500382777148 14.003074004430 Gh(N) 5.617532900933 -0.752531168036 1.349804222852 14.003074004430 Gh(N) 5.055320900933 2.062260831964 0.953730222852 14.003074004430 Gh(N) 4.965494900933 1.650167831964 -1.913020777148 14.003074004430 Gh(C) 5.198513900933 -1.200918168036 -2.864040777148 12.000000000000 Gh(C) 5.548424900933 -2.491182168036 -1.111755777148 12.000000000000 Gh(C) 5.774863900933 -2.116022168036 1.342603222852 12.000000000000 Gh(C) 5.606491900933 -0.363461168036 2.665578222852 12.000000000000 Gh(C) 5.115469900933 2.059020831964 2.325459222852 12.000000000000 Gh(C) 4.765098900933 3.349154831964 0.573290222852 12.000000000000 Gh(C) 4.695283900933 2.995390831964 -1.895585777148 12.000000000000 Gh(C) 4.863860900933 1.243919831964 -3.220113777148 12.000000000000 Gh(C) 5.276016900933 -2.559415168036 -3.351419777148 12.000000000000 Gh(C) 4.978539900933 -0.075261168036 -3.659067777148 12.000000000000 Gh(C) 5.492507900933 -3.357813168036 -2.267125777148 12.000000000000 Gh(C) 5.749284900933 -2.918193168036 0.201632222852 12.000000000000 Gh(C) 5.899977900933 -2.601234168036 2.699196222852 12.000000000000 Gh(C) 5.795088900933 -1.516099168036 3.518463222852 12.000000000000 Gh(C) 5.378130900933 0.937870831964 3.114733222852 12.000000000000 Gh(C) 4.848456900933 3.387482831964 2.828792222852 12.000000000000 Gh(C) 4.631578900933 4.185942831964 1.744373222852 12.000000000000 Gh(C) 4.606511900933 3.780112831964 -0.745159777148 12.000000000000 Gh(C) 4.445420900933 3.461856831964 -3.241480777148 12.000000000000 Gh(C) 4.550398900933 2.377413831964 -4.061698777148 12.000000000000 Gh(H) 5.175311900933 -2.851299168036 -4.389270777148 1.007825032230 Gh(H) 4.859299900933 -0.247345168036 -4.724963777148 1.007825032230 Gh(H) 5.604588900933 -4.434442168036 -2.239190777148 1.007825032230 Gh(H) 5.872723900933 -3.986734168036 0.353065222852 1.007825032230 Gh(H) 6.035264900933 -3.639359168036 2.975709222852 1.007825032230 Gh(H) 5.827516900933 -1.487362168036 4.600411222852 1.007825032230 Gh(H) 5.382911900933 1.090294831964 4.190279222852 1.007825032230 Gh(H) 4.828757900933 3.660202831964 3.876465222852 1.007825032230 Gh(H) 4.398862900933 5.243258831964 1.726517222852 1.007825032230 Gh(H) 4.367753900933 4.830125831964 -0.888420777148 1.007825032230 Gh(H) 4.208661900933 4.484105831964 -3.508776777148 1.007825032230 Gh(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 = 11710.667438176507858 Charge = 0 Multiplicity = 1 Electrons = 462 Nalpha = 231 Nbeta = 231 ==> 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