----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {} zzzzzzz 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: Friday, 03 November 2023 06:47PM Process ID: 3565627 Host: ac0217 PSIDATADIR: /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- #cb7_DOPA_1 memory 40 GB molecule dimer { 0 1 N 1.001004 1.206442 2.513464 H 1.522152 1.285955 1.632727 H 1.441292 0.505657 3.139681 H 1.048716 2.117392 2.970043 O -1.947912 0.736143 4.208074 O 1.303916 1.142018 -3.812981 O -0.104067 -0.491108 4.373944 O -0.968001 2.095999 -2.815001 C 0.959006 0.719003 -2.552993 C -0.849098 0.287768 3.768894 C -0.724880 0.880135 -0.807935 C 0.000136 -0.000056 0.000033 C -0.498905 -0.389838 1.371785 C -0.248981 1.249061 -2.059976 C -0.409856 0.742599 2.371708 C 1.681956 -0.147051 -1.756036 C 1.199949 -0.498121 -0.495035 H 2.116503 0.732200 -4.161533 H -0.604221 2.121233 -3.717844 H -1.673883 1.287472 -0.467177 H -1.000308 1.600222 2.050302 H 2.610220 -0.581876 -2.123477 H 1.772530 -1.192399 0.117720 H 0.052254 -1.259564 1.746950 H -1.554525 -0.683440 1.339039 -- 0 1 O 2.410000 3.796000 -4.971001 O 2.544009 3.046041 1.138957 N 3.906906 3.525907 -0.679068 N 3.783024 3.732993 -3.099999 O 4.757000 0.528000 1.221000 N 5.017994 1.652000 -3.029999 N 1.868075 4.422082 -0.592901 N 2.822999 -4.324000 -3.070999 O 2.992000 -2.993000 -4.961000 O 3.937080 0.475972 -4.689032 N 2.933999 -4.313000 -0.634001 N 5.471000 1.679003 -0.632007 C 2.510959 5.105944 -1.708057 N -0.483001 5.357996 -2.976007 N 4.514000 -2.758999 -0.715001 C 2.754768 3.609199 0.062255 C 4.715001 -3.509001 -1.940000 C 0.823999 5.705001 -3.485996 N 5.336998 -0.548001 -3.149000 C 2.658008 4.094016 -3.797006 C 1.824000 -5.242000 -3.589001 O 3.318000 -3.013000 1.247000 C 3.869975 4.402944 -1.818026 N -0.492989 4.877003 -0.573023 N 1.885998 4.862987 -2.986993 N 4.409001 -2.782000 -3.146998 C 5.170004 0.549000 0.066001 C 5.965003 1.391000 -1.961998 N 5.454999 -0.548000 -0.722000 C 4.864011 2.962020 -3.663010 C 6.086002 -0.154000 -1.965001 C 3.599000 -4.596000 -1.882000 C -0.962000 5.725996 -1.661996 C 4.695994 0.521003 -3.713993 C 5.144985 3.011953 -0.161021 C 3.361000 -3.326000 -3.835000 C 1.928000 -5.170000 -0.022999 C 3.564000 -3.331000 0.083000 C 5.536000 -1.878000 -0.177999 C 5.353001 -1.854999 -3.744003 H 2.576413 6.186381 -1.506480 H 5.737370 -3.917807 -1.978590 H 4.734000 5.086409 -1.796556 H 0.789305 5.579042 -4.572123 H 1.043510 6.752493 -3.227484 H 1.736211 -5.059161 -4.664285 H 6.912410 1.917208 -2.148428 H 2.161554 -6.273258 -3.401903 H 7.118941 -0.528044 -2.020789 H 3.976105 -5.630957 -1.897196 H 0.685410 4.620519 1.088087 H 0.981000 6.145599 0.182582 H 5.812929 3.508801 -3.558322 H 4.623770 2.806477 -4.718463 H -0.736513 6.782555 -1.448540 H 5.065124 2.942471 0.927773 H 5.958514 3.694498 -0.437581 H 2.230211 -6.221341 -0.139326 H 1.886189 -4.898491 1.035628 H 5.368788 -1.804604 0.900999 H 6.531282 -2.302719 -0.383223 H 6.369972 -2.265468 -3.662555 H 5.069350 -1.750700 -4.795418 O -3.399000 -2.126000 -4.837000 O -4.190000 1.624000 1.258000 O -1.453000 3.565000 1.085000 O -3.642000 -1.858000 1.262000 O -0.271000 -3.725000 1.153000 O -3.769000 1.693000 -4.842000 N -4.544999 2.985000 -0.589000 C -3.867000 -2.335000 -3.730000 O -1.336000 4.442000 -4.924000 N -5.253999 0.892000 -0.648001 N -2.697000 4.547002 -0.599999 N -4.973999 -1.500999 -0.594001 N -4.692000 -1.499000 -3.020999 N -5.049999 0.903000 -3.091999 N -2.614000 4.745000 -3.028000 O -0.538000 -4.327000 -4.942000 N -3.690999 -3.482000 -2.992999 N 0.603000 -5.000999 -0.575001 N -4.309999 2.997000 -3.010999 C -5.717000 -0.363000 -0.116999 N -1.683000 -4.847999 -3.003000 C -4.610001 1.818000 0.115000 C -5.258000 -2.157000 -1.854000 C -0.396000 -4.346000 0.103000 N -3.633999 -3.264000 -0.573001 C 0.139000 -5.668000 -1.755000 C -1.403000 -5.436000 -1.710000 C -5.367000 -0.384000 -3.665001 C -1.541006 4.253015 0.075006 C -3.866000 4.258000 -3.571000 N -1.571000 -4.550999 -0.585001 C -4.038000 -2.168000 0.145000 C -1.464002 4.794004 -3.744001 C 0.766939 5.066927 0.093969 C -5.708000 1.442000 -1.921000 C -4.440000 -3.467000 -1.760000 C -4.303001 1.843000 -3.761000 C -4.000000 4.230000 -0.077000 N 0.518000 -5.043999 -3.010999 C -0.564000 -4.688000 -3.767000 C -5.191000 2.912000 -1.874000 C -3.016000 -4.652000 -3.512001 C -2.866000 -4.328000 0.033001 C -2.482001 5.404002 -1.734999 H -6.341765 -2.304659 -1.978736 H 0.436737 -6.728496 -1.748632 H -5.588602 -0.320125 0.969629 H -6.778306 -0.497638 -0.372133 H -1.992742 -6.356255 -1.572922 H -5.037986 -0.366562 -4.708352 H -6.455847 -0.542614 -3.611364 H -3.701204 4.108918 -4.642081 H -4.648134 5.014825 -3.407060 H -6.801110 1.347235 -2.010254 H -5.052546 -4.377941 -1.666557 H -5.989493 3.667815 -1.949012 H -4.687003 5.051332 -0.319572 H -3.915474 4.110500 1.007903 H -3.134415 6.288590 -1.682802 H -3.625093 -5.538238 -3.280232 H -2.927710 -4.526540 -4.595268 H -3.441987 -5.266709 -0.009407 H -2.689107 -4.039815 1.074150 units angstrom } set { basis jun-cc-pVDZ scf_type DF freeze_core True } energy('fisapt0') -------------------------------------------------------------------------- Memory set to 37.253 GiB by Python driver. *** tstart() called on ac0217 *** at Fri Nov 3 18:47:28 2023 => Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 28-29, 31-33, 36-37, 39-40, 44, 49-51, 54, 95, 98-103, 105-107, 109, 113, 119, 127 entry N line 198 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz.gbs atoms 2-4, 18-25, 66-88, 133-151 entry H line 36 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz.gbs atoms 5-8, 26-27, 30, 34-35, 47, 89-94, 97, 104 entry O line 232 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz.gbs atoms 9-17, 38, 41-43, 45-46, 48, 52-53, 55-65, 96, 108, 110-112, 114-118, 120-126, 128-132 entry C line 164 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 8 Threads, 38146 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 0.910780643051 1.043544663915 4.032184290195 14.003074004430 H 1.431928643051 1.123057663915 3.151447290195 1.007825032230 H 1.351068643051 0.342759663915 4.658401290195 1.007825032230 H 0.958492643051 1.954494663915 4.488763290195 1.007825032230 O -2.038135356949 0.573245663915 5.726794290195 15.994914619570 O 1.213692643051 0.979120663915 -2.294260709805 15.994914619570 O -0.194290356949 -0.654005336085 5.892664290195 15.994914619570 O -1.058224356949 1.933101663915 -1.296280709805 15.994914619570 C 0.868782643051 0.556105663915 -1.034272709805 12.000000000000 C -0.939321356949 0.124870663915 5.287614290195 12.000000000000 C -0.815103356949 0.717237663915 0.710785290195 12.000000000000 C -0.090087356949 -0.162953336085 1.518753290195 12.000000000000 C -0.589128356949 -0.552735336085 2.890505290195 12.000000000000 C -0.339204356949 1.086163663915 -0.541255709805 12.000000000000 C -0.500079356949 0.579701663915 3.890428290195 12.000000000000 C 1.591732643051 -0.309948336085 -0.237315709805 12.000000000000 C 1.109725643051 -0.661018336085 1.023685290195 12.000000000000 H 2.026279643051 0.569302663915 -2.642812709805 1.007825032230 H -0.694444356949 1.958335663915 -2.199123709805 1.007825032230 H -1.764106356949 1.124574663915 1.051543290195 1.007825032230 H -1.090531356949 1.437324663915 3.569022290195 1.007825032230 H 2.519996643051 -0.744773336085 -0.604756709805 1.007825032230 H 1.682306643051 -1.355296336085 1.636440290195 1.007825032230 H -0.037969356949 -1.422461336085 3.265670290195 1.007825032230 H -1.644748356949 -0.846337336085 2.857759290195 1.007825032230 O 2.319776643051 3.633102663915 -3.452280709805 15.994914619570 O 2.453785643051 2.883143663915 2.657677290195 15.994914619570 N 3.816682643051 3.363009663915 0.839652290195 14.003074004430 N 3.692800643051 3.570095663915 -1.581278709805 14.003074004430 O 4.666776643051 0.365102663915 2.739720290195 15.994914619570 N 4.927770643051 1.489102663915 -1.511278709805 14.003074004430 N 1.777851643051 4.259184663915 0.925819290195 14.003074004430 N 2.732775643051 -4.486897336085 -1.552278709805 14.003074004430 O 2.901776643051 -3.155897336085 -3.442279709805 15.994914619570 O 3.846856643051 0.313074663915 -3.170311709805 15.994914619570 N 2.843775643051 -4.475897336085 0.884719290195 14.003074004430 N 5.380776643051 1.516105663915 0.886713290195 14.003074004430 C 2.420735643051 4.943046663915 -0.189336709805 12.000000000000 N -0.573224356949 5.195098663915 -1.457286709805 14.003074004430 N 4.423776643051 -2.921896336085 0.803719290195 14.003074004430 C 2.664544643051 3.446301663915 1.580975290195 12.000000000000 C 4.624777643051 -3.671898336085 -0.421279709805 12.000000000000 C 0.733775643051 5.542103663915 -1.967275709805 12.000000000000 N 5.246774643051 -0.710898336085 -1.630279709805 14.003074004430 C 2.567784643051 3.931118663915 -2.278285709805 12.000000000000 C 1.733776643051 -5.404897336085 -2.070280709805 12.000000000000 O 3.227776643051 -3.175897336085 2.765720290195 15.994914619570 C 3.779751643051 4.240046663915 -0.299305709805 12.000000000000 N -0.583212356949 4.714105663915 0.945697290195 14.003074004430 N 1.795774643051 4.700089663915 -1.468272709805 14.003074004430 N 4.318777643051 -2.944897336085 -1.628277709805 14.003074004430 C 5.079780643051 0.386102663915 1.584721290195 12.000000000000 C 5.874779643051 1.228102663915 -0.443277709805 12.000000000000 N 5.364775643051 -0.710897336085 0.796720290195 14.003074004430 C 4.773787643051 2.799122663915 -2.144289709805 12.000000000000 C 5.995778643051 -0.316897336085 -0.446280709805 12.000000000000 C 3.508776643051 -4.758897336085 -0.363279709805 12.000000000000 C -1.052223356949 5.563098663915 -0.143275709805 12.000000000000 C 4.605770643051 0.358105663915 -2.195272709805 12.000000000000 C 5.054761643051 2.849055663915 1.357699290195 12.000000000000 C 3.270776643051 -3.488897336085 -2.316279709805 12.000000000000 C 1.837776643051 -5.332897336085 1.495721290195 12.000000000000 C 3.473776643051 -3.493897336085 1.601720290195 12.000000000000 C 5.445776643051 -2.040897336085 1.340721290195 12.000000000000 C 5.262777643051 -2.017896336085 -2.225282709805 12.000000000000 H 2.486189643051 6.023483663915 0.012240290195 1.007825032230 H 5.647146643051 -4.080704336085 -0.459869709805 1.007825032230 H 4.643776643051 4.923511663915 -0.277835709805 1.007825032230 H 0.699081643051 5.416144663915 -3.053402709805 1.007825032230 H 0.953286643051 6.589595663915 -1.708763709805 1.007825032230 H 1.645987643051 -5.222058336085 -3.145564709805 1.007825032230 H 6.822186643051 1.754310663915 -0.629707709805 1.007825032230 H 2.071330643051 -6.436155336085 -1.883182709805 1.007825032230 H 7.028717643051 -0.690941336085 -0.502068709805 1.007825032230 H 3.885881643051 -5.793854336085 -0.378475709805 1.007825032230 H 0.595186643051 4.457621663915 2.606807290195 1.007825032230 H 0.890776643051 5.982701663915 1.701302290195 1.007825032230 H 5.722705643051 3.345903663915 -2.039601709805 1.007825032230 H 4.533546643051 2.643579663915 -3.199742709805 1.007825032230 H -0.826736356949 6.619657663915 0.070180290195 1.007825032230 H 4.974900643051 2.779573663915 2.446493290195 1.007825032230 H 5.868290643051 3.531600663915 1.081139290195 1.007825032230 H 2.139987643051 -6.384238336085 1.379394290195 1.007825032230 H 1.795965643051 -5.061388336085 2.554348290195 1.007825032230 H 5.278564643051 -1.967501336085 2.419719290195 1.007825032230 H 6.441058643051 -2.465616336085 1.135497290195 1.007825032230 H 6.279748643051 -2.428365336085 -2.143834709805 1.007825032230 H 4.979126643051 -1.913597336085 -3.276697709805 1.007825032230 O -3.489223356949 -2.288897336085 -3.318279709805 15.994914619570 O -4.280223356949 1.461102663915 2.776720290195 15.994914619570 O -1.543223356949 3.402102663915 2.603720290195 15.994914619570 O -3.732223356949 -2.020897336085 2.780720290195 15.994914619570 O -0.361223356949 -3.887897336085 2.671720290195 15.994914619570 O -3.859223356949 1.530102663915 -3.323279709805 15.994914619570 N -4.635222356949 2.822102663915 0.929720290195 14.003074004430 C -3.957223356949 -2.497897336085 -2.211279709805 12.000000000000 O -1.426223356949 4.279102663915 -3.405279709805 15.994914619570 N -5.344222356949 0.729102663915 0.870719290195 14.003074004430 N -2.787223356949 4.384104663915 0.918721290195 14.003074004430 N -5.064222356949 -1.663896336085 0.924719290195 14.003074004430 N -4.782223356949 -1.661897336085 -1.502278709805 14.003074004430 N -5.140222356949 0.740102663915 -1.573278709805 14.003074004430 N -2.704223356949 4.582102663915 -1.509279709805 14.003074004430 O -0.628223356949 -4.489897336085 -3.423279709805 15.994914619570 N -3.781222356949 -3.644897336085 -1.474278709805 14.003074004430 N 0.512776643051 -5.163896336085 0.943719290195 14.003074004430 N -4.400222356949 2.834102663915 -1.492278709805 14.003074004430 C -5.807223356949 -0.525897336085 1.401721290195 12.000000000000 N -1.773223356949 -5.010896336085 -1.484279709805 14.003074004430 C -4.700224356949 1.655102663915 1.633720290195 12.000000000000 C -5.348223356949 -2.319897336085 -0.335279709805 12.000000000000 C -0.486223356949 -4.508897336085 1.621720290195 12.000000000000 N -3.724222356949 -3.426897336085 0.945719290195 14.003074004430 C 0.048776643051 -5.830897336085 -0.236279709805 12.000000000000 C -1.493223356949 -5.598897336085 -0.191279709805 12.000000000000 C -5.457223356949 -0.546897336085 -2.146280709805 12.000000000000 C -1.631229356949 4.090117663915 1.593726290195 12.000000000000 C -3.956223356949 4.095102663915 -2.052279709805 12.000000000000 N -1.661223356949 -4.713896336085 0.933719290195 14.003074004430 C -4.128223356949 -2.330897336085 1.663720290195 12.000000000000 C -1.554225356949 4.631106663915 -2.225280709805 12.000000000000 C 0.676715643051 4.904029663915 1.612689290195 12.000000000000 C -5.798223356949 1.279102663915 -0.402279709805 12.000000000000 C -4.530223356949 -3.629897336085 -0.241279709805 12.000000000000 C -4.393224356949 1.680102663915 -2.242279709805 12.000000000000 C -4.090223356949 4.067102663915 1.441720290195 12.000000000000 N 0.427776643051 -5.206896336085 -1.492278709805 14.003074004430 C -0.654223356949 -4.850897336085 -2.248279709805 12.000000000000 C -5.281223356949 2.749102663915 -0.355279709805 12.000000000000 C -3.106223356949 -4.814897336085 -1.993280709805 12.000000000000 C -2.956223356949 -4.490897336085 1.551721290195 12.000000000000 C -2.572224356949 5.241104663915 -0.216278709805 12.000000000000 H -6.431988356949 -2.467556336085 -0.460015709805 1.007825032230 H 0.346513643051 -6.891393336085 -0.229911709805 1.007825032230 H -5.678825356949 -0.483022336085 2.488349290195 1.007825032230 H -6.868529356949 -0.660535336085 1.146587290195 1.007825032230 H -2.082965356949 -6.519152336085 -0.054201709805 1.007825032230 H -5.128209356949 -0.529459336085 -3.189631709805 1.007825032230 H -6.546070356949 -0.705511336085 -2.092643709805 1.007825032230 H -3.791427356949 3.946020663915 -3.123360709805 1.007825032230 H -4.738357356949 4.851927663915 -1.888339709805 1.007825032230 H -6.891333356949 1.184337663915 -0.491533709805 1.007825032230 H -5.142769356949 -4.540838336085 -0.147836709805 1.007825032230 H -6.079716356949 3.504917663915 -0.430291709805 1.007825032230 H -4.777226356949 4.888434663915 1.199148290195 1.007825032230 H -4.005697356949 3.947602663915 2.526623290195 1.007825032230 H -3.224638356949 6.125692663915 -0.164081709805 1.007825032230 H -3.715316356949 -5.701135336085 -1.761511709805 1.007825032230 H -3.017933356949 -4.689437336085 -3.076547709805 1.007825032230 H -3.532210356949 -5.429606336085 1.509313290195 1.007825032230 H -2.779330356949 -4.202712336085 2.592870290195 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00079 B = 0.00074 C = 0.00053 [cm^-1] Rotational constants: A = 23.71057 B = 22.23191 C = 16.02414 [MHz] Nuclear repulsion = 23043.142958935928618 Charge = 0 Multiplicity = 1 Electrons = 706 Nalpha = 353 Nbeta = 353 ==> 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: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 943 Number of basis function: 2029 Number of Cartesian functions: 2127 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 28-29, 31-33, 36-37, 39-40, 44, 49-51, 54, 95, 98-103, 105-107, 109, 113, 119, 127 entry N line 202 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2-4, 18-25, 66-88, 133-151 entry H line 70 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5-8, 26-27, 30, 34-35, 47, 89-94, 97, 104 entry O line 258 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 9-17, 38, 41-43, 45-46, 48, 52-53, 55-65, 96, 108, 110-112, 114-118, 120-126, 128-132 entry C line 146 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 2029 2029 0 0 0 0 ------------------------------------------------------- Total 2029 2029 353 353 353 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory [MiB]: 28610 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 3123 Number of basis function: 8961 Number of Cartesian functions: 10243 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 6.2412801525E-08. Using Canonical Orthogonalization with cutoff of 1.0000000000E-07. Overall, 1 of 2029 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: -4898.16389136199723 -4.89816e+03 0.00000e+00 @DF-RHF iter 1: -4887.08670063669979 1.10772e+01 1.09143e-03 DIIS @DF-RHF iter 2: -4888.80977004432680 -1.72307e+00 6.78364e-04 DIIS @DF-RHF iter 3: -4889.52087775058681 -7.11108e-01 1.40695e-04 DIIS @DF-RHF iter 4: -4889.56306706519990 -4.21893e-02 5.99288e-05 DIIS @DF-RHF iter 5: -4889.57028847685342 -7.22141e-03 1.19989e-05 DIIS @DF-RHF iter 6: -4889.57083834162586 -5.49865e-04 4.85297e-06 DIIS @DF-RHF iter 7: -4889.57094709235116 -1.08751e-04 1.60297e-06 DIIS @DF-RHF iter 8: -4889.57095923316501 -1.21408e-05 6.76548e-07 DIIS @DF-RHF iter 9: -4889.57096123271185 -1.99955e-06 2.46237e-07 DIIS @DF-RHF iter 10: -4889.57096151329370 -2.80582e-07 9.79154e-08 DIIS @DF-RHF iter 11: -4889.57096155692125 -4.36276e-08 3.88984e-08 DIIS @DF-RHF iter 12: -4889.57096156233092 -5.40967e-09 1.36045e-08 DIIS @DF-RHF iter 13: -4889.57096156309217 -7.61247e-10 3.66432e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.556606 2A -20.554083 3A -20.551297 4A -20.549247 5A -20.543863 6A -20.534105 7A -20.533633 8A -20.532185 9A -20.529525 10A -20.523644 11A -20.521581 12A -20.520885 13A -20.520264 14A -20.520113 15A -20.513286 16A -20.508326 17A -20.401003 18A -20.384164 19A -15.633979 20A -15.632458 21A -15.631148 22A -15.630760 23A -15.628331 24A -15.625969 25A -15.625580 26A -15.620440 27A -15.618671 28A -15.618426 29A -15.617988 30A -15.614405 31A -15.614050 32A -15.613782 33A -15.611347 34A -15.609863 35A -15.608296 36A -15.606277 37A -15.604459 38A -15.604198 39A -15.603259 40A -15.600974 41A -15.600646 42A -15.600589 43A -15.600427 44A -15.600301 45A -15.598549 46A -15.597880 47A -15.597233 48A -11.424509 49A -11.420141 50A -11.413379 51A -11.403268 52A -11.402698 53A -11.402426 54A -11.401698 55A -11.392869 56A -11.392804 57A -11.391544 58A -11.387763 59A -11.387431 60A -11.383272 61A -11.381008 62A -11.378709 63A -11.378130 64A -11.371826 65A -11.369371 66A -11.367302 67A -11.365372 68A -11.362917 69A -11.360218 70A -11.358608 71A -11.356671 72A -11.354240 73A -11.354060 74A -11.352079 75A -11.351614 76A -11.350406 77A -11.350048 78A -11.349344 79A -11.347261 80A -11.345598 81A -11.340691 82A -11.337885 83A -11.336198 84A -11.335625 85A -11.331515 86A -11.330578 87A -11.327406 88A -11.326145 89A -11.324684 90A -11.265659 91A -11.264286 92A -11.237108 93A -11.215000 94A -11.209519 95A -11.201980 96A -11.196677 97A -11.196533 98A -11.175047 99A -1.453307 100A -1.445217 101A -1.435316 102A -1.430392 103A -1.426329 104A -1.425986 105A -1.420475 106A -1.416948 107A -1.414312 108A -1.410862 109A -1.404104 110A -1.401530 111A -1.397205 112A -1.392266 113A -1.384415 114A -1.357808 115A -1.351288 116A -1.347279 117A -1.341677 118A -1.336077 119A -1.333266 120A -1.328894 121A -1.325380 122A -1.316663 123A -1.307384 124A -1.304764 125A -1.298834 126A -1.291060 127A -1.286910 128A -1.286279 129A -1.285278 130A -1.283292 131A -1.282000 132A -1.274477 133A -1.272989 134A -1.258485 135A -1.254701 136A -1.253986 137A -1.252777 138A -1.245086 139A -1.234670 140A -1.226020 141A -1.224705 142A -1.195497 143A -1.190581 144A -1.170055 145A -1.160642 146A -1.115660 147A -1.099350 148A -1.075721 149A -1.073443 150A -1.044589 151A -1.042686 152A -1.039135 153A -1.025957 154A -1.016500 155A -1.016149 156A -1.014348 157A -1.010226 158A -1.009156 159A -1.004214 160A -0.995887 161A -0.990855 162A -0.987363 163A -0.980404 164A -0.975965 165A -0.972642 166A -0.959591 167A -0.958239 168A -0.942609 169A -0.914826 170A -0.913211 171A -0.910320 172A -0.902305 173A -0.901492 174A -0.895074 175A -0.888440 176A -0.886097 177A -0.881570 178A -0.843619 179A -0.840291 180A -0.834537 181A -0.821609 182A -0.820901 183A -0.814954 184A -0.811780 185A -0.809052 186A -0.805712 187A -0.803743 188A -0.801623 189A -0.797767 190A -0.796250 191A -0.794467 192A -0.791090 193A -0.786577 194A -0.780672 195A -0.777999 196A -0.772641 197A -0.765435 198A -0.765231 199A -0.756411 200A -0.752794 201A -0.751477 202A -0.749634 203A -0.747070 204A -0.737630 205A -0.734091 206A -0.730425 207A -0.729363 208A -0.726863 209A -0.724822 210A -0.724297 211A -0.722031 212A -0.720735 213A -0.720423 214A -0.716204 215A -0.712655 216A -0.709480 217A -0.707176 218A -0.706883 219A -0.700877 220A -0.697861 221A -0.690272 222A -0.689883 223A -0.684294 224A -0.679727 225A -0.675159 226A -0.673816 227A -0.672188 228A -0.667502 229A -0.665936 230A -0.665765 231A -0.661997 232A -0.659127 233A -0.657811 234A -0.656247 235A -0.655405 236A -0.651708 237A -0.650199 238A -0.648362 239A -0.645935 240A -0.643385 241A -0.640830 242A -0.639650 243A -0.637812 244A -0.635630 245A -0.633730 246A -0.633026 247A -0.630101 248A -0.628735 249A -0.627458 250A -0.626297 251A -0.624363 252A -0.622761 253A -0.621436 254A -0.620676 255A -0.617677 256A -0.615368 257A -0.611563 258A -0.609973 259A -0.609525 260A -0.607678 261A -0.607029 262A -0.603774 263A -0.601996 264A -0.600158 265A -0.597149 266A -0.595553 267A -0.592482 268A -0.590410 269A -0.590092 270A -0.586859 271A -0.585208 272A -0.583386 273A -0.580048 274A -0.578295 275A -0.577793 276A -0.575234 277A -0.574815 278A -0.571801 279A -0.568646 280A -0.567904 281A -0.567146 282A -0.562708 283A -0.561906 284A -0.559480 285A -0.554424 286A -0.552925 287A -0.549494 288A -0.546265 289A -0.544728 290A -0.541625 291A -0.540432 292A -0.537659 293A -0.536229 294A -0.535160 295A -0.530672 296A -0.530419 297A -0.525772 298A -0.518775 299A -0.512868 300A -0.503136 301A -0.493868 302A -0.481254 303A -0.480050 304A -0.470610 305A -0.470249 306A -0.468587 307A -0.466790 308A -0.462040 309A -0.459446 310A -0.456147 311A -0.455025 312A -0.452185 313A -0.448002 314A -0.446851 315A -0.444303 316A -0.442505 317A -0.442356 318A -0.441057 319A -0.437395 320A -0.434123 321A -0.433112 322A -0.432500 323A -0.431438 324A -0.427440 325A -0.426037 326A -0.424130 327A -0.422838 328A -0.420756 329A -0.419530 330A -0.418367 331A -0.417024 332A -0.415601 333A -0.413932 334A -0.412766 335A -0.410909 336A -0.410207 337A -0.409299 338A -0.407294 339A -0.405963 340A -0.404280 341A -0.402349 342A -0.399517 343A -0.398442 344A -0.397354 345A -0.395673 346A -0.393258 347A -0.389706 348A -0.387910 349A -0.309804 350A -0.295728 351A -0.289901 352A -0.278710 353A -0.261059 Virtual: 354A 0.013128 355A 0.018647 356A 0.024337 357A 0.028520 358A 0.030239 359A 0.035915 360A 0.037327 361A 0.039337 362A 0.045951 363A 0.047220 364A 0.049045 365A 0.052511 366A 0.057396 367A 0.058297 368A 0.062300 369A 0.062494 370A 0.067968 371A 0.068435 372A 0.071161 373A 0.077261 374A 0.079461 375A 0.079899 376A 0.082645 377A 0.084565 378A 0.085610 379A 0.090911 380A 0.091516 381A 0.098062 382A 0.099338 383A 0.101835 384A 0.102042 385A 0.103243 386A 0.105244 387A 0.107097 388A 0.113266 389A 0.117382 390A 0.121268 391A 0.122763 392A 0.123458 393A 0.124004 394A 0.125645 395A 0.130134 396A 0.130807 397A 0.131469 398A 0.133633 399A 0.135237 400A 0.137392 401A 0.138574 402A 0.141558 403A 0.142379 404A 0.145628 405A 0.147578 406A 0.149191 407A 0.149418 408A 0.151237 409A 0.151445 410A 0.152882 411A 0.155598 412A 0.157659 413A 0.158024 414A 0.160487 415A 0.162368 416A 0.162802 417A 0.163594 418A 0.163930 419A 0.165089 420A 0.167019 421A 0.168516 422A 0.170464 423A 0.171063 424A 0.172275 425A 0.173237 426A 0.173674 427A 0.176213 428A 0.177433 429A 0.178388 430A 0.179506 431A 0.179845 432A 0.180762 433A 0.182233 434A 0.183378 435A 0.184647 436A 0.185606 437A 0.186187 438A 0.187542 439A 0.188663 440A 0.190312 441A 0.190872 442A 0.191922 443A 0.193234 444A 0.194343 445A 0.194710 446A 0.196476 447A 0.197847 448A 0.198566 449A 0.199933 450A 0.200246 451A 0.201610 452A 0.202348 453A 0.203784 454A 0.203847 455A 0.205020 456A 0.205415 457A 0.207534 458A 0.208246 459A 0.208925 460A 0.210051 461A 0.210864 462A 0.211379 463A 0.212231 464A 0.213570 465A 0.213974 466A 0.214734 467A 0.215755 468A 0.216901 469A 0.217420 470A 0.218295 471A 0.220357 472A 0.220821 473A 0.221198 474A 0.222058 475A 0.223293 476A 0.224851 477A 0.226354 478A 0.226447 479A 0.227824 480A 0.228144 481A 0.229346 482A 0.229471 483A 0.230055 484A 0.231350 485A 0.231427 486A 0.233172 487A 0.234272 488A 0.236289 489A 0.238010 490A 0.239429 491A 0.241272 492A 0.241614 493A 0.244427 494A 0.244699 495A 0.246595 496A 0.247549 497A 0.248548 498A 0.249100 499A 0.250716 500A 0.251130 501A 0.251638 502A 0.252198 503A 0.253416 504A 0.254294 505A 0.256606 506A 0.257113 507A 0.259126 508A 0.260635 509A 0.260859 510A 0.261201 511A 0.261739 512A 0.263257 513A 0.264546 514A 0.265315 515A 0.266002 516A 0.267094 517A 0.267768 518A 0.268825 519A 0.269971 520A 0.270417 521A 0.273203 522A 0.273915 523A 0.274468 524A 0.276048 525A 0.277310 526A 0.279062 527A 0.280223 528A 0.281051 529A 0.281599 530A 0.282766 531A 0.284478 532A 0.285199 533A 0.286333 534A 0.286924 535A 0.287147 536A 0.288212 537A 0.289921 538A 0.292002 539A 0.292835 540A 0.294594 541A 0.294966 542A 0.296588 543A 0.297357 544A 0.297573 545A 0.298287 546A 0.300019 547A 0.300134 548A 0.301516 549A 0.302911 550A 0.303907 551A 0.304362 552A 0.305793 553A 0.307174 554A 0.308339 555A 0.309732 556A 0.311349 557A 0.312246 558A 0.312802 559A 0.314460 560A 0.315818 561A 0.316171 562A 0.317819 563A 0.319137 564A 0.320690 565A 0.321185 566A 0.321984 567A 0.323849 568A 0.324533 569A 0.325546 570A 0.326404 571A 0.327542 572A 0.328089 573A 0.329739 574A 0.331255 575A 0.332279 576A 0.333983 577A 0.334752 578A 0.336547 579A 0.337546 580A 0.338463 581A 0.339228 582A 0.340711 583A 0.341793 584A 0.342950 585A 0.343429 586A 0.344216 587A 0.345716 588A 0.346910 589A 0.347956 590A 0.348617 591A 0.351443 592A 0.351747 593A 0.353175 594A 0.353484 595A 0.354773 596A 0.355279 597A 0.356178 598A 0.357982 599A 0.360116 600A 0.361208 601A 0.362004 602A 0.362145 603A 0.363580 604A 0.365531 605A 0.365841 606A 0.366753 607A 0.368191 608A 0.369085 609A 0.370029 610A 0.371384 611A 0.371913 612A 0.374359 613A 0.374522 614A 0.375871 615A 0.376381 616A 0.378628 617A 0.378930 618A 0.379761 619A 0.380825 620A 0.381930 621A 0.382756 622A 0.383465 623A 0.385489 624A 0.386398 625A 0.387187 626A 0.387872 627A 0.390190 628A 0.391353 629A 0.393060 630A 0.394482 631A 0.395126 632A 0.396477 633A 0.397602 634A 0.397949 635A 0.399752 636A 0.400500 637A 0.401326 638A 0.402772 639A 0.404311 640A 0.405883 641A 0.406557 642A 0.408223 643A 0.408720 644A 0.410297 645A 0.410617 646A 0.413020 647A 0.413656 648A 0.413954 649A 0.416548 650A 0.417518 651A 0.418758 652A 0.421006 653A 0.421884 654A 0.423349 655A 0.423444 656A 0.424346 657A 0.426320 658A 0.427949 659A 0.428414 660A 0.429174 661A 0.430835 662A 0.432668 663A 0.432840 664A 0.434442 665A 0.434620 666A 0.436153 667A 0.437203 668A 0.438885 669A 0.439620 670A 0.440383 671A 0.440558 672A 0.441459 673A 0.443128 674A 0.444087 675A 0.444603 676A 0.445195 677A 0.446547 678A 0.447469 679A 0.447947 680A 0.449790 681A 0.451642 682A 0.452377 683A 0.453265 684A 0.453528 685A 0.454727 686A 0.455682 687A 0.456684 688A 0.458919 689A 0.459343 690A 0.460695 691A 0.461147 692A 0.463321 693A 0.464358 694A 0.464807 695A 0.465982 696A 0.467593 697A 0.469281 698A 0.469901 699A 0.471319 700A 0.472817 701A 0.473808 702A 0.475323 703A 0.475424 704A 0.477244 705A 0.477937 706A 0.479527 707A 0.480122 708A 0.481958 709A 0.482496 710A 0.483115 711A 0.485340 712A 0.485659 713A 0.486180 714A 0.486631 715A 0.488465 716A 0.489890 717A 0.490649 718A 0.492099 719A 0.492674 720A 0.492937 721A 0.494733 722A 0.495360 723A 0.496264 724A 0.496825 725A 0.498513 726A 0.499031 727A 0.500828 728A 0.501707 729A 0.503022 730A 0.504644 731A 0.505996 732A 0.507134 733A 0.508718 734A 0.509323 735A 0.510932 736A 0.511960 737A 0.512647 738A 0.513314 739A 0.514297 740A 0.514662 741A 0.515392 742A 0.517763 743A 0.518449 744A 0.519890 745A 0.520604 746A 0.521388 747A 0.523652 748A 0.524243 749A 0.524915 750A 0.525415 751A 0.526330 752A 0.527240 753A 0.528101 754A 0.530494 755A 0.531450 756A 0.532200 757A 0.532943 758A 0.534368 759A 0.535023 760A 0.535651 761A 0.537574 762A 0.537822 763A 0.539321 764A 0.540592 765A 0.541022 766A 0.541598 767A 0.543221 768A 0.544875 769A 0.545675 770A 0.547654 771A 0.548061 772A 0.548709 773A 0.549688 774A 0.551057 775A 0.552341 776A 0.553809 777A 0.554389 778A 0.556401 779A 0.557003 780A 0.557564 781A 0.557702 782A 0.559296 783A 0.561549 784A 0.564480 785A 0.564701 786A 0.565444 787A 0.567020 788A 0.567600 789A 0.569602 790A 0.569699 791A 0.572070 792A 0.573398 793A 0.575123 794A 0.576205 795A 0.576803 796A 0.578527 797A 0.579304 798A 0.579986 799A 0.582264 800A 0.583149 801A 0.584532 802A 0.585932 803A 0.588263 804A 0.590536 805A 0.591531 806A 0.592062 807A 0.593106 808A 0.594263 809A 0.595236 810A 0.597800 811A 0.599800 812A 0.600310 813A 0.602445 814A 0.603055 815A 0.604259 816A 0.605527 817A 0.607309 818A 0.608876 819A 0.611101 820A 0.613765 821A 0.614972 822A 0.616676 823A 0.618401 824A 0.620165 825A 0.621603 826A 0.624127 827A 0.625356 828A 0.626585 829A 0.627670 830A 0.628661 831A 0.631075 832A 0.631642 833A 0.634085 834A 0.635249 835A 0.636541 836A 0.640976 837A 0.642138 838A 0.642869 839A 0.645606 840A 0.646815 841A 0.647734 842A 0.649394 843A 0.650553 844A 0.651237 845A 0.653426 846A 0.655237 847A 0.655546 848A 0.657608 849A 0.659236 850A 0.663183 851A 0.664142 852A 0.664758 853A 0.665579 854A 0.666590 855A 0.668945 856A 0.671161 857A 0.672177 858A 0.674142 859A 0.676403 860A 0.676540 861A 0.678102 862A 0.680142 863A 0.681160 864A 0.681580 865A 0.683952 866A 0.687391 867A 0.689286 868A 0.690756 869A 0.692637 870A 0.694195 871A 0.696929 872A 0.697119 873A 0.699372 874A 0.700893 875A 0.701064 876A 0.702424 877A 0.705900 878A 0.708298 879A 0.709681 880A 0.712489 881A 0.714582 882A 0.715843 883A 0.718330 884A 0.720556 885A 0.721264 886A 0.722737 887A 0.723729 888A 0.726385 889A 0.727719 890A 0.732791 891A 0.734374 892A 0.736104 893A 0.737732 894A 0.739165 895A 0.741278 896A 0.742707 897A 0.743743 898A 0.746079 899A 0.747987 900A 0.750782 901A 0.752961 902A 0.753790 903A 0.755965 904A 0.759138 905A 0.760585 906A 0.761663 907A 0.764186 908A 0.766226 909A 0.768809 910A 0.770358 911A 0.773521 912A 0.775343 913A 0.777177 914A 0.781304 915A 0.784273 916A 0.785137 917A 0.789528 918A 0.790355 919A 0.795823 920A 0.797283 921A 0.799301 922A 0.803873 923A 0.807577 924A 0.810478 925A 0.814077 926A 0.821843 927A 0.830143 928A 0.834556 929A 0.840507 930A 0.852692 931A 0.854657 932A 0.858129 933A 0.864172 934A 0.865579 935A 0.870994 936A 0.874620 937A 0.877843 938A 0.882590 939A 0.884168 940A 0.887613 941A 0.890676 942A 0.893812 943A 0.898962 944A 0.901071 945A 0.901295 946A 0.904526 947A 0.905326 948A 0.906690 949A 0.908068 950A 0.911351 951A 0.912027 952A 0.913701 953A 0.920149 954A 0.921864 955A 0.924458 956A 0.925161 957A 0.927698 958A 0.930548 959A 0.931435 960A 0.932767 961A 0.934659 962A 0.936079 963A 0.938754 964A 0.940727 965A 0.942202 966A 0.943234 967A 0.945530 968A 0.947621 969A 0.950171 970A 0.951629 971A 0.953127 972A 0.953757 973A 0.955194 974A 0.957957 975A 0.959716 976A 0.960503 977A 0.963423 978A 0.964746 979A 0.967160 980A 0.968387 981A 0.969369 982A 0.972083 983A 0.972523 984A 0.973547 985A 0.975762 986A 0.976549 987A 0.979184 988A 0.980609 989A 0.981204 990A 0.982471 991A 0.983609 992A 0.984617 993A 0.985354 994A 0.988321 995A 0.989892 996A 0.992514 997A 0.993817 998A 0.995041 999A 0.997358 1000A 0.999644 1001A 0.999966 1002A 1.004994 1003A 1.005884 1004A 1.007078 1005A 1.009784 1006A 1.012367 1007A 1.013058 1008A 1.014231 1009A 1.016329 1010A 1.017780 1011A 1.018783 1012A 1.020650 1013A 1.021653 1014A 1.022861 1015A 1.023352 1016A 1.024255 1017A 1.027501 1018A 1.028405 1019A 1.030175 1020A 1.031133 1021A 1.036823 1022A 1.042801 1023A 1.044797 1024A 1.047629 1025A 1.047941 1026A 1.050497 1027A 1.052072 1028A 1.054006 1029A 1.054497 1030A 1.056612 1031A 1.058707 1032A 1.059728 1033A 1.061166 1034A 1.062510 1035A 1.065301 1036A 1.065375 1037A 1.068815 1038A 1.069917 1039A 1.073181 1040A 1.073278 1041A 1.073829 1042A 1.076634 1043A 1.077280 1044A 1.081034 1045A 1.083740 1046A 1.084544 1047A 1.085488 1048A 1.087739 1049A 1.088315 1050A 1.089867 1051A 1.091273 1052A 1.093863 1053A 1.094853 1054A 1.096427 1055A 1.099338 1056A 1.101628 1057A 1.102795 1058A 1.104031 1059A 1.105587 1060A 1.107908 1061A 1.108235 1062A 1.111522 1063A 1.112764 1064A 1.114956 1065A 1.118465 1066A 1.118773 1067A 1.120168 1068A 1.120460 1069A 1.123159 1070A 1.124854 1071A 1.125206 1072A 1.126818 1073A 1.127201 1074A 1.129701 1075A 1.131187 1076A 1.133053 1077A 1.135648 1078A 1.136571 1079A 1.137219 1080A 1.140448 1081A 1.141032 1082A 1.142855 1083A 1.144421 1084A 1.146003 1085A 1.147393 1086A 1.150027 1087A 1.152069 1088A 1.153341 1089A 1.154726 1090A 1.157943 1091A 1.159328 1092A 1.161794 1093A 1.162923 1094A 1.164186 1095A 1.167173 1096A 1.170689 1097A 1.171804 1098A 1.174361 1099A 1.176221 1100A 1.176942 1101A 1.179973 1102A 1.181027 1103A 1.182559 1104A 1.185109 1105A 1.186064 1106A 1.188179 1107A 1.189293 1108A 1.192287 1109A 1.196324 1110A 1.198047 1111A 1.199485 1112A 1.201624 1113A 1.204562 1114A 1.207203 1115A 1.208037 1116A 1.209070 1117A 1.212377 1118A 1.215516 1119A 1.218553 1120A 1.219640 1121A 1.225319 1122A 1.229131 1123A 1.230323 1124A 1.234196 1125A 1.238856 1126A 1.240100 1127A 1.242084 1128A 1.246712 1129A 1.248769 1130A 1.252982 1131A 1.253240 1132A 1.261695 1133A 1.263822 1134A 1.264824 1135A 1.266396 1136A 1.268362 1137A 1.271419 1138A 1.275448 1139A 1.276622 1140A 1.277912 1141A 1.280076 1142A 1.280322 1143A 1.285665 1144A 1.289505 1145A 1.290826 1146A 1.294472 1147A 1.298971 1148A 1.300827 1149A 1.303116 1150A 1.305613 1151A 1.312404 1152A 1.313697 1153A 1.316246 1154A 1.320380 1155A 1.321745 1156A 1.326652 1157A 1.328619 1158A 1.336536 1159A 1.339421 1160A 1.341340 1161A 1.342573 1162A 1.346847 1163A 1.351566 1164A 1.354943 1165A 1.357603 1166A 1.358314 1167A 1.362061 1168A 1.364031 1169A 1.364473 1170A 1.367230 1171A 1.368813 1172A 1.371209 1173A 1.375653 1174A 1.377744 1175A 1.379991 1176A 1.381036 1177A 1.383091 1178A 1.384749 1179A 1.388485 1180A 1.390801 1181A 1.392404 1182A 1.392726 1183A 1.398044 1184A 1.400863 1185A 1.403873 1186A 1.404450 1187A 1.406314 1188A 1.406647 1189A 1.407330 1190A 1.412992 1191A 1.413724 1192A 1.416878 1193A 1.418275 1194A 1.420505 1195A 1.422303 1196A 1.425920 1197A 1.427948 1198A 1.428387 1199A 1.432981 1200A 1.434718 1201A 1.437305 1202A 1.440312 1203A 1.442225 1204A 1.444359 1205A 1.451008 1206A 1.452178 1207A 1.453369 1208A 1.459661 1209A 1.460704 1210A 1.464558 1211A 1.465369 1212A 1.470818 1213A 1.474289 1214A 1.476444 1215A 1.481609 1216A 1.484174 1217A 1.487590 1218A 1.490438 1219A 1.497965 1220A 1.501710 1221A 1.503128 1222A 1.507719 1223A 1.509731 1224A 1.512488 1225A 1.516172 1226A 1.519150 1227A 1.521304 1228A 1.522142 1229A 1.522596 1230A 1.527553 1231A 1.530953 1232A 1.533663 1233A 1.535504 1234A 1.538276 1235A 1.542885 1236A 1.545399 1237A 1.548787 1238A 1.550957 1239A 1.553024 1240A 1.555731 1241A 1.561978 1242A 1.565176 1243A 1.566909 1244A 1.569549 1245A 1.571745 1246A 1.575247 1247A 1.576663 1248A 1.580477 1249A 1.583253 1250A 1.585128 1251A 1.586771 1252A 1.587823 1253A 1.590989 1254A 1.594479 1255A 1.595995 1256A 1.598323 1257A 1.600989 1258A 1.603295 1259A 1.603850 1260A 1.605538 1261A 1.605982 1262A 1.608516 1263A 1.611390 1264A 1.615116 1265A 1.616916 1266A 1.618360 1267A 1.620898 1268A 1.624111 1269A 1.625483 1270A 1.627269 1271A 1.631050 1272A 1.631746 1273A 1.632807 1274A 1.637473 1275A 1.638465 1276A 1.642426 1277A 1.644269 1278A 1.646693 1279A 1.648264 1280A 1.649629 1281A 1.652660 1282A 1.653831 1283A 1.655147 1284A 1.656366 1285A 1.658504 1286A 1.661643 1287A 1.663121 1288A 1.664189 1289A 1.666118 1290A 1.668874 1291A 1.669468 1292A 1.670514 1293A 1.672054 1294A 1.673692 1295A 1.675269 1296A 1.680036 1297A 1.681151 1298A 1.681920 1299A 1.685224 1300A 1.689226 1301A 1.691092 1302A 1.692396 1303A 1.694232 1304A 1.696327 1305A 1.699208 1306A 1.699923 1307A 1.701268 1308A 1.704926 1309A 1.706741 1310A 1.707480 1311A 1.708728 1312A 1.710773 1313A 1.714307 1314A 1.714780 1315A 1.716423 1316A 1.717567 1317A 1.719508 1318A 1.720557 1319A 1.722891 1320A 1.725911 1321A 1.727402 1322A 1.730319 1323A 1.732441 1324A 1.735603 1325A 1.737352 1326A 1.738235 1327A 1.739527 1328A 1.742481 1329A 1.743960 1330A 1.745399 1331A 1.746541 1332A 1.749301 1333A 1.752045 1334A 1.752445 1335A 1.756856 1336A 1.758743 1337A 1.759818 1338A 1.761696 1339A 1.763965 1340A 1.764744 1341A 1.766850 1342A 1.768629 1343A 1.770674 1344A 1.772521 1345A 1.775230 1346A 1.776467 1347A 1.776985 1348A 1.779613 1349A 1.780143 1350A 1.784407 1351A 1.787168 1352A 1.788818 1353A 1.791499 1354A 1.792553 1355A 1.796419 1356A 1.800547 1357A 1.801486 1358A 1.803728 1359A 1.804835 1360A 1.807173 1361A 1.808178 1362A 1.811489 1363A 1.814082 1364A 1.815339 1365A 1.816601 1366A 1.817410 1367A 1.819861 1368A 1.822358 1369A 1.824915 1370A 1.826769 1371A 1.830084 1372A 1.830683 1373A 1.832583 1374A 1.838833 1375A 1.839244 1376A 1.841417 1377A 1.842169 1378A 1.844055 1379A 1.847103 1380A 1.848873 1381A 1.850540 1382A 1.851901 1383A 1.854282 1384A 1.857773 1385A 1.860692 1386A 1.860872 1387A 1.863040 1388A 1.864888 1389A 1.868401 1390A 1.868769 1391A 1.871275 1392A 1.872266 1393A 1.874914 1394A 1.876884 1395A 1.878047 1396A 1.879230 1397A 1.880927 1398A 1.884544 1399A 1.885858 1400A 1.888154 1401A 1.890780 1402A 1.892201 1403A 1.895105 1404A 1.895602 1405A 1.899937 1406A 1.901628 1407A 1.902697 1408A 1.905672 1409A 1.907041 1410A 1.907943 1411A 1.909172 1412A 1.913788 1413A 1.916080 1414A 1.920765 1415A 1.923556 1416A 1.924265 1417A 1.925148 1418A 1.926687 1419A 1.929342 1420A 1.931855 1421A 1.932820 1422A 1.935547 1423A 1.938081 1424A 1.939336 1425A 1.941482 1426A 1.942418 1427A 1.943152 1428A 1.946961 1429A 1.948127 1430A 1.950098 1431A 1.951202 1432A 1.955038 1433A 1.956775 1434A 1.958383 1435A 1.959499 1436A 1.961691 1437A 1.964532 1438A 1.966863 1439A 1.968229 1440A 1.971782 1441A 1.972470 1442A 1.974106 1443A 1.975777 1444A 1.979568 1445A 1.983725 1446A 1.985844 1447A 1.987407 1448A 1.990977 1449A 1.991814 1450A 1.992095 1451A 1.993599 1452A 1.995905 1453A 1.997989 1454A 1.999837 1455A 2.001004 1456A 2.001491 1457A 2.006987 1458A 2.007731 1459A 2.008895 1460A 2.012998 1461A 2.013595 1462A 2.014513 1463A 2.018320 1464A 2.019863 1465A 2.022612 1466A 2.024197 1467A 2.027149 1468A 2.028139 1469A 2.034007 1470A 2.034788 1471A 2.038852 1472A 2.040795 1473A 2.043122 1474A 2.048499 1475A 2.050599 1476A 2.053863 1477A 2.054614 1478A 2.057709 1479A 2.061546 1480A 2.063160 1481A 2.066553 1482A 2.069022 1483A 2.070985 1484A 2.074321 1485A 2.075341 1486A 2.076185 1487A 2.078277 1488A 2.080313 1489A 2.083768 1490A 2.086110 1491A 2.090132 1492A 2.091043 1493A 2.092946 1494A 2.094538 1495A 2.097860 1496A 2.101505 1497A 2.103536 1498A 2.104707 1499A 2.106480 1500A 2.108435 1501A 2.110133 1502A 2.112292 1503A 2.115384 1504A 2.117401 1505A 2.118762 1506A 2.120530 1507A 2.121183 1508A 2.123724 1509A 2.124645 1510A 2.126332 1511A 2.129994 1512A 2.131325 1513A 2.132152 1514A 2.134789 1515A 2.136233 1516A 2.138392 1517A 2.141353 1518A 2.142449 1519A 2.144385 1520A 2.146314 1521A 2.147374 1522A 2.148215 1523A 2.150343 1524A 2.154277 1525A 2.155089 1526A 2.155351 1527A 2.157826 1528A 2.161359 1529A 2.161690 1530A 2.165416 1531A 2.167868 1532A 2.169315 1533A 2.172678 1534A 2.173553 1535A 2.173671 1536A 2.176910 1537A 2.179395 1538A 2.180745 1539A 2.182182 1540A 2.185205 1541A 2.186921 1542A 2.188136 1543A 2.190442 1544A 2.191805 1545A 2.193146 1546A 2.193736 1547A 2.196579 1548A 2.197334 1549A 2.200978 1550A 2.203717 1551A 2.204400 1552A 2.206012 1553A 2.206870 1554A 2.211335 1555A 2.213261 1556A 2.213624 1557A 2.217931 1558A 2.220866 1559A 2.221824 1560A 2.222691 1561A 2.225724 1562A 2.227160 1563A 2.229513 1564A 2.230836 1565A 2.235014 1566A 2.236551 1567A 2.237993 1568A 2.239095 1569A 2.242718 1570A 2.243418 1571A 2.246036 1572A 2.249202 1573A 2.250259 1574A 2.252211 1575A 2.256545 1576A 2.257973 1577A 2.259874 1578A 2.261385 1579A 2.263873 1580A 2.265358 1581A 2.270078 1582A 2.270706 1583A 2.272349 1584A 2.276331 1585A 2.278547 1586A 2.280873 1587A 2.283519 1588A 2.287460 1589A 2.288017 1590A 2.292090 1591A 2.292791 1592A 2.293989 1593A 2.298467 1594A 2.301373 1595A 2.304487 1596A 2.304942 1597A 2.308388 1598A 2.308924 1599A 2.311016 1600A 2.313754 1601A 2.317800 1602A 2.318232 1603A 2.320520 1604A 2.322733 1605A 2.323790 1606A 2.324732 1607A 2.328531 1608A 2.331775 1609A 2.332169 1610A 2.334899 1611A 2.337276 1612A 2.338526 1613A 2.339951 1614A 2.342413 1615A 2.347375 1616A 2.349080 1617A 2.350100 1618A 2.352556 1619A 2.352609 1620A 2.354705 1621A 2.356966 1622A 2.358648 1623A 2.358788 1624A 2.362725 1625A 2.367055 1626A 2.367978 1627A 2.370146 1628A 2.374221 1629A 2.374364 1630A 2.376966 1631A 2.378361 1632A 2.381710 1633A 2.384847 1634A 2.388614 1635A 2.388916 1636A 2.390499 1637A 2.391570 1638A 2.394424 1639A 2.397855 1640A 2.400063 1641A 2.402197 1642A 2.405027 1643A 2.405987 1644A 2.407444 1645A 2.410145 1646A 2.412157 1647A 2.413108 1648A 2.415099 1649A 2.418027 1650A 2.420173 1651A 2.422240 1652A 2.423765 1653A 2.426467 1654A 2.428223 1655A 2.431159 1656A 2.432682 1657A 2.433718 1658A 2.440949 1659A 2.443709 1660A 2.446163 1661A 2.451273 1662A 2.453220 1663A 2.455331 1664A 2.455963 1665A 2.460938 1666A 2.463457 1667A 2.466558 1668A 2.469150 1669A 2.470551 1670A 2.478395 1671A 2.481154 1672A 2.483720 1673A 2.485124 1674A 2.487031 1675A 2.490679 1676A 2.493298 1677A 2.496773 1678A 2.499031 1679A 2.506766 1680A 2.507937 1681A 2.508667 1682A 2.511395 1683A 2.515493 1684A 2.520792 1685A 2.521904 1686A 2.522178 1687A 2.525945 1688A 2.531162 1689A 2.535100 1690A 2.543345 1691A 2.548002 1692A 2.548686 1693A 2.557039 1694A 2.559162 1695A 2.559540 1696A 2.563426 1697A 2.564545 1698A 2.567506 1699A 2.575547 1700A 2.579403 1701A 2.584392 1702A 2.586398 1703A 2.591536 1704A 2.594053 1705A 2.597166 1706A 2.602290 1707A 2.603050 1708A 2.605390 1709A 2.607017 1710A 2.610595 1711A 2.612174 1712A 2.614622 1713A 2.617518 1714A 2.618878 1715A 2.621627 1716A 2.625521 1717A 2.630548 1718A 2.634448 1719A 2.635792 1720A 2.636566 1721A 2.637755 1722A 2.640796 1723A 2.643966 1724A 2.647478 1725A 2.652406 1726A 2.654491 1727A 2.657071 1728A 2.658366 1729A 2.660524 1730A 2.664046 1731A 2.665584 1732A 2.669027 1733A 2.669695 1734A 2.673174 1735A 2.678397 1736A 2.684980 1737A 2.687577 1738A 2.690693 1739A 2.692200 1740A 2.697851 1741A 2.701981 1742A 2.702615 1743A 2.708676 1744A 2.712162 1745A 2.716597 1746A 2.720546 1747A 2.735095 1748A 2.741482 1749A 2.744879 1750A 2.747796 1751A 2.748612 1752A 2.753201 1753A 2.754026 1754A 2.757576 1755A 2.759943 1756A 2.762214 1757A 2.766199 1758A 2.769329 1759A 2.775584 1760A 2.780116 1761A 2.782498 1762A 2.784888 1763A 2.789041 1764A 2.791039 1765A 2.795786 1766A 2.796632 1767A 2.798177 1768A 2.802118 1769A 2.805011 1770A 2.809438 1771A 2.814796 1772A 2.818823 1773A 2.821041 1774A 2.828403 1775A 2.831100 1776A 2.836787 1777A 2.838567 1778A 2.841068 1779A 2.848274 1780A 2.850072 1781A 2.853371 1782A 2.857395 1783A 2.859771 1784A 2.862991 1785A 2.868166 1786A 2.871135 1787A 2.873016 1788A 2.878919 1789A 2.885998 1790A 2.887900 1791A 2.888374 1792A 2.889920 1793A 2.893222 1794A 2.899118 1795A 2.900761 1796A 2.902436 1797A 2.905446 1798A 2.905973 1799A 2.911156 1800A 2.913393 1801A 2.915985 1802A 2.917546 1803A 2.920885 1804A 2.925250 1805A 2.926084 1806A 2.929282 1807A 2.931330 1808A 2.932567 1809A 2.936747 1810A 2.939259 1811A 2.940484 1812A 2.943693 1813A 2.948344 1814A 2.949826 1815A 2.953138 1816A 2.956097 1817A 2.960053 1818A 2.963189 1819A 2.965274 1820A 2.968403 1821A 2.969307 1822A 2.972003 1823A 2.973179 1824A 2.977183 1825A 2.978184 1826A 2.979957 1827A 2.982279 1828A 2.983624 1829A 2.988796 1830A 2.992216 1831A 2.995042 1832A 2.997555 1833A 3.001403 1834A 3.006616 1835A 3.011262 1836A 3.015012 1837A 3.017120 1838A 3.018307 1839A 3.021342 1840A 3.025370 1841A 3.026210 1842A 3.027782 1843A 3.030515 1844A 3.033486 1845A 3.035565 1846A 3.040342 1847A 3.041710 1848A 3.046324 1849A 3.048959 1850A 3.049112 1851A 3.051270 1852A 3.053048 1853A 3.054480 1854A 3.055390 1855A 3.058624 1856A 3.059505 1857A 3.060846 1858A 3.065448 1859A 3.069031 1860A 3.070625 1861A 3.072586 1862A 3.075215 1863A 3.078367 1864A 3.081295 1865A 3.084112 1866A 3.086008 1867A 3.088672 1868A 3.090961 1869A 3.092265 1870A 3.095076 1871A 3.105397 1872A 3.109415 1873A 3.111931 1874A 3.116064 1875A 3.116736 1876A 3.119862 1877A 3.121667 1878A 3.125239 1879A 3.126465 1880A 3.129880 1881A 3.132030 1882A 3.134144 1883A 3.135614 1884A 3.139586 1885A 3.141244 1886A 3.142323 1887A 3.143982 1888A 3.146307 1889A 3.148054 1890A 3.151247 1891A 3.151910 1892A 3.153969 1893A 3.157424 1894A 3.158609 1895A 3.160031 1896A 3.163257 1897A 3.166381 1898A 3.168220 1899A 3.170619 1900A 3.172204 1901A 3.177794 1902A 3.180009 1903A 3.181479 1904A 3.182583 1905A 3.183397 1906A 3.189243 1907A 3.192166 1908A 3.195220 1909A 3.202512 1910A 3.203416 1911A 3.206859 1912A 3.213711 1913A 3.214785 1914A 3.225519 1915A 3.230412 1916A 3.234636 1917A 3.240714 1918A 3.244933 1919A 3.246909 1920A 3.250967 1921A 3.254119 1922A 3.258968 1923A 3.264294 1924A 3.266374 1925A 3.268554 1926A 3.271905 1927A 3.272893 1928A 3.274341 1929A 3.278792 1930A 3.282337 1931A 3.286082 1932A 3.290608 1933A 3.295375 1934A 3.296402 1935A 3.303242 1936A 3.306428 1937A 3.307374 1938A 3.316698 1939A 3.323950 1940A 3.325516 1941A 3.334023 1942A 3.338150 1943A 3.342313 1944A 3.357470 1945A 3.374196 1946A 3.382645 1947A 3.390943 1948A 3.402765 1949A 3.425725 1950A 3.456875 1951A 3.475052 1952A 3.501523 1953A 3.508583 1954A 3.519532 1955A 3.522183 1956A 3.526386 1957A 3.531796 1958A 3.536162 1959A 3.536839 1960A 3.539312 1961A 3.540311 1962A 3.544235 1963A 3.546262 1964A 3.550396 1965A 3.552650 1966A 3.555605 1967A 3.560399 1968A 3.561463 1969A 3.565957 1970A 3.567568 1971A 3.570091 1972A 3.573749 1973A 3.576022 1974A 3.577490 1975A 3.579818 1976A 3.582409 1977A 3.586675 1978A 3.591150 1979A 3.591418 1980A 3.595437 1981A 3.604711 1982A 3.650199 1983A 3.735988 1984A 3.748865 1985A 3.754988 1986A 3.761905 1987A 3.767635 1988A 3.773797 1989A 3.784132 1990A 3.793490 1991A 3.816011 1992A 3.820703 1993A 3.821786 1994A 3.854185 1995A 3.860594 1996A 3.866281 1997A 3.876138 1998A 3.880556 1999A 3.883093 2000A 3.886752 2001A 3.896576 2002A 3.898736 2003A 3.903765 2004A 3.906707 2005A 3.911800 2006A 3.919045 2007A 3.943557 2008A 3.951512 2009A 4.032482 2010A 4.082439 2011A 4.088051 2012A 4.098582 2013A 4.102049 2014A 4.107982 2015A 4.112489 2016A 4.119091 2017A 4.120987 2018A 4.122526 2019A 4.133768 2020A 4.135096 2021A 4.142104 2022A 4.145948 2023A 4.148953 2024A 4.159860 2025A 4.170389 2026A 4.188744 2027A 4.355835 2028A 4.376824 Final Occupation by Irrep: A DOCC [ 353 ] @DF-RHF Final Energy: -4889.57096156309217 => Energetics <= Nuclear Repulsion Energy = 23043.1429589359286183 One-Electron Energy = -52670.8857858231058344 Two-Electron Energy = 24738.1718653240859567 Total Energy = -4889.5709615630912594 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: 4.8702 Y: 1.3161 Z: 5.9308 Electronic Dipole Moment: [e a0] X: -1.2293 Y: -0.1035 Z: -9.8558 Dipole Moment: [e a0] X: 3.6409 Y: 1.2126 Z: -3.9250 Total: 5.4893 Dipole Moment: [D] X: 9.2543 Y: 3.0821 Z: -9.9763 Total: 13.9523 *** tstop() called on ac0217 at Fri Nov 3 19:48:44 2023 Module time: user time = 19021.12 seconds = 317.02 minutes system time = 807.73 seconds = 13.46 minutes total time = 3676 seconds = 61.27 minutes Total time: user time = 19021.12 seconds = 317.02 minutes system time = 807.73 seconds = 13.46 minutes total time = 3676 seconds = 61.27 minutes Constructing Basis Sets for FISAPT... => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 28-29, 31-33, 36-37, 39-40, 44, 49-51, 54, 95, 98-103, 105-107, 109, 113, 119, 127 entry N line 202 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2-4, 18-25, 66-88, 133-151 entry H line 70 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 5-8, 26-27, 30, 34-35, 47, 89-94, 97, 104 entry O line 258 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 9-17, 38, 41-43, 45-46, 48, 52-53, 55-65, 96, 108, 110-112, 114-118, 120-126, 128-132 entry C line 146 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 28-29, 31-33, 36-37, 39-40, 44, 49-51, 54, 95, 98-103, 105-107, 109, 113, 119, 127 entry N line 144 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 2-4, 18-25, 66-88, 133-151 entry H line 30 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 5-8, 26-27, 30, 34-35, 47, 89-94, 97, 104 entry O line 188 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 9-17, 38, 41-43, 45-46, 48, 52-53, 55-65, 96, 108, 110-112, 114-118, 120-126, 128-132 entry C line 100 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/jun-cc-pvdz-ri.gbs => Loading Basis Set <= Name: CC-PVTZ-MINAO Role: ORBITAL Keyword: BASIS atoms 1, 28-29, 31-33, 36-37, 39-40, 44, 49-51, 54, 95, 98-103, 105-107, 109, 113, 119, 127 entry N line 149 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-minao.gbs atoms 2-4, 18-25, 66-88, 133-151 entry H line 20 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-minao.gbs atoms 5-8, 26-27, 30, 34-35, 47, 89-94, 97, 104 entry O line 179 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-minao.gbs atoms 9-17, 38, 41-43, 45-46, 48, 52-53, 55-65, 96, 108, 110-112, 114-118, 120-126, 128-132 entry C line 119 file /net/software/testing/software/PSI4/1.3.2-foss-2021b-Python-3.9.6/share/psi4/basis/cc-pvtz-minao.gbs -------------------------------------------- FISAPT0 Rob Parrish -------------------------------------------- Do F-SAPT = Yes Do Plot = No Memory = 4.191 [GD] ==> Localization (IBO) <== ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 3.0756139749684310E+00 6.019769E+00 @IBO 2: 3.4328518300076087E+00 7.015999E+00 @IBO 3: 3.6037330918229262E+00 3.165312E+00 @IBO 4: 3.6332626979942768E+00 4.670557E-01 @IBO 5: 3.6339775541551438E+00 1.463607E-02 @IBO 6: 3.6339782744042513E+00 4.480660E-04 @IBO 7: 3.6339782751164011E+00 4.360030E-05 @IBO 8: 3.6339782751288707E+00 8.587760E-06 @IBO 9: 3.6339782751294374E+00 1.922679E-06 @IBO 10: 3.6339782751294698E+00 4.484571E-07 @IBO 11: 3.6339782751294707E+00 1.073963E-07 @IBO 12: 3.6339782751294694E+00 2.618648E-08 @IBO 13: 3.6339782751294702E+00 6.460976E-09 @IBO 14: 3.6339782751294702E+00 1.606219E-09 @IBO 15: 3.6339782751294698E+00 4.012478E-10 @IBO 16: 3.6339782751294698E+00 1.005531E-10 @IBO 17: 3.6339782751294698E+00 2.525314E-11 @IBO 18: 3.6339782751294702E+00 6.351962E-12 @IBO 19: 3.6339782751294698E+00 1.599575E-12 @IBO 20: 3.6339782751294698E+00 4.031461E-13 IBO Localizer 2 converged. ==> Partitioning <== => Atomic Partitioning <= Monomer A: 25 atoms Monomer B: 126 atoms Monomer C: 0 atoms => Link Bond Identification <= Link Bond Selection = AUTOMATIC Charge Completeness = 0.800 Total Link Bonds = 0 => Link Bond Assignment <= Link Bond Assignment = C => Partition Summary <= Monomer A: 0 charge, 104 protons, 104 electrons, 52 docc Monomer B: 0 charge, 602 protons, 602 electrons, 301 docc Monomer C: 0 charge, 0 protons, 0 electrons, 0 docc ==> Overlap Integrals <== ==> Kinetic Integrals <== ==> Nuclear Integrals <== Nuclear Repulsion Tot: 2.3043142958935943E+04 [Eh] ==> Coulomb Integrals <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Integrals threads: 8 Memory [MiB]: 34332 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 3123 Number of basis function: 8961 Number of Cartesian functions: 10243 Spherical Harmonics?: true Max angular momentum: 3 ==> Relaxed SCF Equations <== ==> SCF A: <== Maxiter = 100 E Tol = 1.000E-08 D Tol = 1.000E-08 Max DIIS Vectors = 10 Iter N: E dE |D| Iter 1: -7.0110844714495283E+02 -7.011E+02 2.722E-04 Iter 2: -7.0116818672725515E+02 -5.974E-02 1.964E-05 DIIS Iter 3: -7.0116943236012742E+02 -1.246E-03 8.375E-06 DIIS Iter 4: -7.0116960438246360E+02 -1.720E-04 3.585E-06 DIIS Iter 5: -7.0116964749099475E+02 -4.311E-05 7.806E-07 DIIS Iter 6: -7.0116965101849109E+02 -3.527E-06 3.366E-07 DIIS Iter 7: -7.0116965167620174E+02 -6.577E-07 1.500E-07 DIIS Iter 8: -7.0116965185240724E+02 -1.762E-07 6.818E-08 DIIS Iter 9: -7.0116965190709061E+02 -5.468E-08 3.208E-08 DIIS Iter 10: -7.0116965191666827E+02 -9.578E-09 1.197E-08 DIIS Iter 11: -7.0116965191775080E+02 -1.083E-09 4.280E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -7.0116965191775080E+02 [Eh] => Occupied Orbital Energies <= 1 -20.638896 2 -20.617530 3 -20.478340 4 -20.461869 5 -15.736472 6 -11.337528 7 -11.335374 8 -11.316901 9 -11.312587 10 -11.280145 11 -11.278345 12 -11.270232 13 -11.270035 14 -11.266453 15 -1.455645 16 -1.422676 17 -1.373055 18 -1.336362 19 -1.238016 20 -1.188754 21 -1.100186 22 -1.045537 23 -1.025104 24 -0.926499 25 -0.880105 26 -0.854358 27 -0.816866 28 -0.804024 29 -0.771960 30 -0.757557 31 -0.727118 32 -0.701804 33 -0.673429 34 -0.663957 35 -0.645885 36 -0.636054 37 -0.615417 38 -0.610293 39 -0.597855 40 -0.591900 41 -0.580910 42 -0.560719 43 -0.548330 44 -0.533667 45 -0.527898 46 -0.509771 47 -0.497361 48 -0.387917 49 -0.370923 50 -0.361734 51 -0.353767 52 -0.334193 => Virtual Orbital Energies <= 53 -0.002658 54 0.008009 55 0.014839 56 0.017414 57 0.026169 58 0.027163 59 0.029507 60 0.033692 61 0.037643 62 0.042527 63 0.043170 64 0.046885 65 0.047248 66 0.049180 67 0.051317 68 0.054464 69 0.057105 70 0.060893 71 0.061792 72 0.062186 73 0.065287 74 0.067096 75 0.068369 76 0.070881 77 0.072593 78 0.074623 79 0.076993 80 0.079106 81 0.081093 82 0.081414 83 0.083017 84 0.084130 85 0.084365 86 0.086337 87 0.087807 88 0.089584 89 0.093520 90 0.093691 91 0.096913 92 0.098206 93 0.099821 94 0.101771 95 0.103610 96 0.104482 97 0.105229 98 0.106028 99 0.106794 100 0.108776 101 0.110142 102 0.112033 103 0.113331 104 0.115434 105 0.116315 106 0.118961 107 0.120056 108 0.122163 109 0.124260 110 0.125357 111 0.126446 112 0.126864 113 0.127233 114 0.128893 115 0.130753 116 0.130958 117 0.132328 118 0.133603 119 0.135421 120 0.137014 121 0.139456 122 0.140308 123 0.142864 124 0.144475 125 0.145094 126 0.145695 127 0.146900 128 0.148390 129 0.149083 130 0.149514 131 0.150286 132 0.154332 133 0.156609 134 0.157147 135 0.158159 136 0.160158 137 0.161604 138 0.163473 139 0.164354 140 0.165578 141 0.166198 142 0.167980 143 0.168547 144 0.169729 145 0.171173 146 0.172030 147 0.172843 148 0.173774 149 0.174301 150 0.174951 151 0.177248 152 0.178392 153 0.179433 154 0.181444 155 0.181996 156 0.183738 157 0.184812 158 0.186441 159 0.188733 160 0.190534 161 0.191170 162 0.192906 163 0.193703 164 0.194744 165 0.196224 166 0.197269 167 0.198728 168 0.199143 169 0.200367 170 0.200977 171 0.202834 172 0.203379 173 0.204741 174 0.206453 175 0.207403 176 0.208340 177 0.208838 178 0.209873 179 0.210619 180 0.211016 181 0.212097 182 0.213891 183 0.215486 184 0.217499 185 0.218936 186 0.221378 187 0.222252 188 0.223789 189 0.225074 190 0.226374 191 0.226782 192 0.228804 193 0.229413 194 0.230514 195 0.232167 196 0.232893 197 0.233673 198 0.235202 199 0.235485 200 0.236546 201 0.237494 202 0.238556 203 0.239384 204 0.240491 205 0.242181 206 0.243379 207 0.244297 208 0.244849 209 0.246454 210 0.247130 211 0.248138 212 0.249103 213 0.250693 214 0.251498 215 0.252508 216 0.253617 217 0.254310 218 0.257236 219 0.259808 220 0.260620 221 0.260834 222 0.263282 223 0.264737 224 0.265256 225 0.266153 226 0.267125 227 0.268132 228 0.269508 229 0.270735 230 0.272441 231 0.273249 232 0.273719 233 0.274676 234 0.275778 235 0.277255 236 0.277511 237 0.278923 238 0.279482 239 0.281023 240 0.282994 241 0.283546 242 0.284777 243 0.287102 244 0.288093 245 0.289539 246 0.290311 247 0.291324 248 0.292008 249 0.293025 250 0.294866 251 0.295292 252 0.297135 253 0.297763 254 0.298343 255 0.299038 256 0.299890 257 0.300415 258 0.303735 259 0.304015 260 0.305836 261 0.307313 262 0.308648 263 0.310229 264 0.310653 265 0.311990 266 0.313175 267 0.313775 268 0.315083 269 0.316349 270 0.317147 271 0.318326 272 0.318812 273 0.320472 274 0.320817 275 0.322140 276 0.322977 277 0.323380 278 0.324630 279 0.325948 280 0.326950 281 0.328843 282 0.330193 283 0.331191 284 0.332111 285 0.332795 286 0.334115 287 0.335250 288 0.336008 289 0.338027 290 0.339164 291 0.339443 292 0.342791 293 0.343965 294 0.344144 295 0.344403 296 0.346167 297 0.347032 298 0.348561 299 0.349335 300 0.350757 301 0.351791 302 0.352623 303 0.353841 304 0.355162 305 0.356122 306 0.356223 307 0.358461 308 0.360114 309 0.360564 310 0.362388 311 0.363634 312 0.365331 313 0.366734 314 0.368429 315 0.369894 316 0.370375 317 0.371571 318 0.373008 319 0.374510 320 0.376278 321 0.376727 322 0.378239 323 0.379463 324 0.380111 325 0.380975 326 0.382535 327 0.383877 328 0.384435 329 0.385141 330 0.387832 331 0.388375 332 0.389075 333 0.390228 334 0.390763 335 0.392422 336 0.393812 337 0.394940 338 0.395290 339 0.396008 340 0.397512 341 0.397935 342 0.400153 343 0.400879 344 0.401629 345 0.403074 346 0.406252 347 0.407448 348 0.408202 349 0.408931 350 0.410539 351 0.411083 352 0.413083 353 0.413236 354 0.414815 355 0.416044 356 0.416992 357 0.418341 358 0.420359 359 0.421869 360 0.423802 361 0.425270 362 0.425913 363 0.426911 364 0.428090 365 0.428936 366 0.429857 367 0.430218 368 0.431867 369 0.433760 370 0.434796 371 0.435531 372 0.436826 373 0.438278 374 0.440028 375 0.440214 376 0.441405 377 0.442681 378 0.444400 379 0.448188 380 0.448403 381 0.449090 382 0.450222 383 0.451403 384 0.452672 385 0.455985 386 0.456446 387 0.457770 388 0.459265 389 0.459775 390 0.462356 391 0.463900 392 0.464434 393 0.465535 394 0.466780 395 0.468790 396 0.469665 397 0.472034 398 0.473167 399 0.474695 400 0.475118 401 0.476256 402 0.477734 403 0.478780 404 0.479863 405 0.483388 406 0.485301 407 0.485750 408 0.487130 409 0.487693 410 0.490648 411 0.491298 412 0.492661 413 0.494471 414 0.495915 415 0.497302 416 0.498826 417 0.500498 418 0.502248 419 0.504453 420 0.505184 421 0.505557 422 0.507128 423 0.509643 424 0.510492 425 0.512758 426 0.514400 427 0.515408 428 0.517781 429 0.518692 430 0.522508 431 0.523796 432 0.524216 433 0.525594 434 0.526029 435 0.527296 436 0.529505 437 0.531269 438 0.533499 439 0.534049 440 0.535329 441 0.536260 442 0.537408 443 0.539008 444 0.540767 445 0.541791 446 0.543902 447 0.545694 448 0.547103 449 0.547636 450 0.550350 451 0.551445 452 0.551949 453 0.552502 454 0.554860 455 0.558131 456 0.558619 457 0.560795 458 0.562110 459 0.563756 460 0.566210 461 0.567000 462 0.569249 463 0.569973 464 0.571430 465 0.572437 466 0.575110 467 0.576455 468 0.578254 469 0.579064 470 0.581109 471 0.581327 472 0.584775 473 0.586909 474 0.587202 475 0.590353 476 0.592353 477 0.593664 478 0.595123 479 0.595849 480 0.597665 481 0.599297 482 0.603519 483 0.605723 484 0.607757 485 0.609321 486 0.610177 487 0.611295 488 0.613034 489 0.614782 490 0.616169 491 0.617842 492 0.618549 493 0.621935 494 0.622522 495 0.624131 496 0.625565 497 0.627287 498 0.628434 499 0.631331 500 0.631992 501 0.634481 502 0.636193 503 0.638464 504 0.640622 505 0.640926 506 0.641775 507 0.646899 508 0.648550 509 0.649502 510 0.650951 511 0.653794 512 0.656014 513 0.659783 514 0.660162 515 0.661459 516 0.662710 517 0.663920 518 0.666489 519 0.668983 520 0.669848 521 0.671084 522 0.672808 523 0.673646 524 0.675553 525 0.676282 526 0.678273 527 0.679391 528 0.682432 529 0.683437 530 0.684523 531 0.687277 532 0.688428 533 0.690584 534 0.691865 535 0.694129 536 0.695906 537 0.696574 538 0.697568 539 0.698452 540 0.699658 541 0.702984 542 0.704252 543 0.705486 544 0.707663 545 0.708742 546 0.710000 547 0.711692 548 0.714526 549 0.715422 550 0.717262 551 0.718881 552 0.721222 553 0.722554 554 0.724005 555 0.726683 556 0.727589 557 0.728146 558 0.730544 559 0.733208 560 0.733636 561 0.734644 562 0.737379 563 0.739460 564 0.740807 565 0.742496 566 0.744276 567 0.746577 568 0.746756 569 0.748451 570 0.750845 571 0.751390 572 0.754049 573 0.754799 574 0.758288 575 0.760147 576 0.761094 577 0.763869 578 0.765097 579 0.766688 580 0.767273 581 0.771103 582 0.771471 583 0.774018 584 0.776189 585 0.777208 586 0.778903 587 0.780293 588 0.784528 589 0.785495 590 0.786483 591 0.787054 592 0.788878 593 0.789731 594 0.792612 595 0.793379 596 0.795624 597 0.796865 598 0.798003 599 0.800337 600 0.802096 601 0.804868 602 0.806397 603 0.807460 604 0.808971 605 0.809981 606 0.811689 607 0.814798 608 0.815522 609 0.817386 610 0.818828 611 0.820602 612 0.822346 613 0.825766 614 0.827742 615 0.828660 616 0.829731 617 0.833345 618 0.835086 619 0.837946 620 0.840582 621 0.841586 622 0.842456 623 0.843340 624 0.843724 625 0.846300 626 0.848557 627 0.849811 628 0.851564 629 0.852763 630 0.853762 631 0.855272 632 0.857733 633 0.860218 634 0.862161 635 0.864411 636 0.865034 637 0.867431 638 0.868285 639 0.871156 640 0.872850 641 0.874135 642 0.875633 643 0.878354 644 0.879895 645 0.881000 646 0.883826 647 0.886024 648 0.888672 649 0.889819 650 0.891427 651 0.892298 652 0.896116 653 0.899595 654 0.900478 655 0.902164 656 0.903636 657 0.904512 658 0.906762 659 0.909351 660 0.910525 661 0.912026 662 0.913845 663 0.915451 664 0.916909 665 0.919147 666 0.922260 667 0.925160 668 0.930068 669 0.931843 670 0.932735 671 0.935388 672 0.939446 673 0.940818 674 0.942402 675 0.945062 676 0.950600 677 0.952141 678 0.954811 679 0.956791 680 0.959169 681 0.962261 682 0.965152 683 0.966876 684 0.971625 685 0.972419 686 0.973266 687 0.975835 688 0.979775 689 0.981589 690 0.985936 691 0.988943 692 0.989362 693 0.992262 694 0.999300 695 1.000111 696 1.000749 697 1.003867 698 1.004937 699 1.008395 700 1.010061 701 1.012426 702 1.015833 703 1.016089 704 1.018133 705 1.019638 706 1.022572 707 1.025716 708 1.027304 709 1.030087 710 1.034325 711 1.037156 712 1.038636 713 1.040518 714 1.042118 715 1.044345 716 1.045878 717 1.047815 718 1.049518 719 1.052847 720 1.054817 721 1.056366 722 1.057391 723 1.058311 724 1.060899 725 1.062098 726 1.064067 727 1.067548 728 1.069573 729 1.071000 730 1.071481 731 1.075981 732 1.079482 733 1.081006 734 1.083418 735 1.084209 736 1.086538 737 1.087457 738 1.090211 739 1.091985 740 1.093797 741 1.098157 742 1.099265 743 1.102630 744 1.103271 745 1.105182 746 1.106393 747 1.110740 748 1.114046 749 1.116246 750 1.117607 751 1.122175 752 1.123498 753 1.129096 754 1.131780 755 1.133216 756 1.135057 757 1.137736 758 1.138915 759 1.141328 760 1.143222 761 1.145654 762 1.149904 763 1.151723 764 1.152811 765 1.153978 766 1.156073 767 1.156849 768 1.159204 769 1.160175 770 1.163055 771 1.166688 772 1.168435 773 1.172044 774 1.173820 775 1.177036 776 1.179369 777 1.182367 778 1.183710 779 1.185888 780 1.187946 781 1.189527 782 1.191353 783 1.193094 784 1.195885 785 1.200051 786 1.201718 787 1.204769 788 1.205776 789 1.207019 790 1.208297 791 1.211344 792 1.213722 793 1.216520 794 1.217090 795 1.218325 796 1.222333 797 1.223162 798 1.226255 799 1.227876 800 1.229767 801 1.234595 802 1.235997 803 1.237185 804 1.237831 805 1.239783 806 1.240828 807 1.243250 808 1.244972 809 1.246775 810 1.250530 811 1.253006 812 1.254459 813 1.257084 814 1.259373 815 1.260768 816 1.263795 817 1.267600 818 1.271731 819 1.273116 820 1.275370 821 1.276425 822 1.281918 823 1.284109 824 1.292306 825 1.293836 826 1.298550 827 1.300083 828 1.304278 829 1.306306 830 1.309382 831 1.316426 832 1.319633 833 1.320564 834 1.323508 835 1.326428 836 1.330051 837 1.331012 838 1.336625 839 1.339464 840 1.340407 841 1.344595 842 1.348954 843 1.351147 844 1.351811 845 1.353707 846 1.357001 847 1.360531 848 1.364017 849 1.365221 850 1.367076 851 1.368303 852 1.371803 853 1.376123 854 1.379016 855 1.382382 856 1.383697 857 1.385220 858 1.386890 859 1.389907 860 1.392762 861 1.397426 862 1.398420 863 1.400392 864 1.403766 865 1.405557 866 1.409037 867 1.409451 868 1.413867 869 1.415251 870 1.417861 871 1.421882 872 1.425346 873 1.429291 874 1.433439 875 1.436785 876 1.440615 877 1.442863 878 1.445036 879 1.450765 880 1.455119 881 1.459418 882 1.461069 883 1.466607 884 1.473837 885 1.477361 886 1.480058 887 1.481091 888 1.492494 889 1.492768 890 1.497816 891 1.502173 892 1.506484 893 1.511513 894 1.515551 895 1.521754 896 1.534174 897 1.544176 898 1.549577 899 1.559997 900 1.566153 901 1.573373 902 1.581586 903 1.596710 904 1.607955 905 1.623322 906 1.632204 907 1.637442 908 1.647316 909 1.659146 910 1.666011 911 1.678842 912 1.691776 913 1.698250 914 1.715318 915 1.718611 916 1.726801 917 1.735879 918 1.750165 919 1.760057 920 1.770101 921 1.775896 922 1.788836 923 1.794113 924 1.800299 925 1.819441 926 1.822565 927 1.832576 928 1.835834 929 1.842638 930 1.845859 931 1.848701 932 1.853708 933 1.855168 934 1.855907 935 1.856870 936 1.859028 937 1.862097 938 1.863080 939 1.865767 940 1.870454 941 1.874163 942 1.876194 943 1.877637 944 1.880157 945 1.882761 946 1.885068 947 1.887995 948 1.889224 949 1.891415 950 1.894982 951 1.897099 952 1.897853 953 1.901413 954 1.902464 955 1.904838 956 1.906883 957 1.912085 958 1.913847 959 1.914365 960 1.918786 961 1.919649 962 1.920943 963 1.922437 964 1.923827 965 1.928571 966 1.929812 967 1.930162 968 1.932121 969 1.932646 970 1.935630 971 1.936664 972 1.938655 973 1.939658 974 1.942206 975 1.944274 976 1.944419 977 1.946256 978 1.949170 979 1.950103 980 1.953382 981 1.954423 982 1.955728 983 1.957573 984 1.962079 985 1.963459 986 1.964889 987 1.967081 988 1.967697 989 1.972710 990 1.973632 991 1.977944 992 1.980432 993 1.984182 994 1.985395 995 1.987203 996 1.988288 997 1.992446 998 1.994613 999 1.996517 1000 1.998587 1001 2.001460 1002 2.005928 1003 2.008852 1004 2.011148 1005 2.011613 1006 2.017301 1007 2.018824 1008 2.021325 1009 2.025200 1010 2.026762 1011 2.028280 1012 2.031792 1013 2.036849 1014 2.039039 1015 2.043185 1016 2.048451 1017 2.050285 1018 2.054225 1019 2.056747 1020 2.060786 1021 2.064834 1022 2.069491 1023 2.072234 1024 2.073903 1025 2.076744 1026 2.079232 1027 2.084009 1028 2.085610 1029 2.089897 1030 2.092351 1031 2.095373 1032 2.102092 1033 2.104328 1034 2.107517 1035 2.111207 1036 2.114772 1037 2.118024 1038 2.119375 1039 2.122389 1040 2.126211 1041 2.128461 1042 2.133258 1043 2.136084 1044 2.138958 1045 2.140077 1046 2.141184 1047 2.143366 1048 2.146037 1049 2.147928 1050 2.150445 1051 2.152546 1052 2.154462 1053 2.156547 1054 2.159303 1055 2.160810 1056 2.162220 1057 2.163575 1058 2.165496 1059 2.171235 1060 2.172764 1061 2.174899 1062 2.176743 1063 2.181846 1064 2.182879 1065 2.186244 1066 2.188134 1067 2.191020 1068 2.194271 1069 2.197423 1070 2.200029 1071 2.202529 1072 2.205134 1073 2.206101 1074 2.206708 1075 2.209539 1076 2.212919 1077 2.214328 1078 2.219099 1079 2.222119 1080 2.224321 1081 2.224928 1082 2.229525 1083 2.235016 1084 2.237364 1085 2.238857 1086 2.242935 1087 2.247888 1088 2.249527 1089 2.254863 1090 2.255825 1091 2.258072 1092 2.260510 1093 2.266199 1094 2.267496 1095 2.272397 1096 2.273930 1097 2.276575 1098 2.279746 1099 2.282782 1100 2.285482 1101 2.288413 1102 2.291199 1103 2.292407 1104 2.294047 1105 2.294624 1106 2.298209 1107 2.302048 1108 2.304844 1109 2.305955 1110 2.308067 1111 2.308620 1112 2.309244 1113 2.312941 1114 2.313317 1115 2.315328 1116 2.317703 1117 2.319692 1118 2.320458 1119 2.321957 1120 2.324480 1121 2.326903 1122 2.329263 1123 2.331169 1124 2.333497 1125 2.337115 1126 2.338050 1127 2.338682 1128 2.339845 1129 2.343048 1130 2.349501 1131 2.351077 1132 2.352269 1133 2.354326 1134 2.355159 1135 2.359125 1136 2.361266 1137 2.363237 1138 2.364916 1139 2.367347 1140 2.368972 1141 2.371382 1142 2.372705 1143 2.375505 1144 2.376807 1145 2.381229 1146 2.384544 1147 2.386149 1148 2.388084 1149 2.390161 1150 2.391831 1151 2.396241 1152 2.400120 1153 2.401052 1154 2.403992 1155 2.406103 1156 2.406454 1157 2.408668 1158 2.410060 1159 2.413181 1160 2.414119 1161 2.416878 1162 2.419948 1163 2.420752 1164 2.422048 1165 2.423769 1166 2.424833 1167 2.428719 1168 2.433521 1169 2.436835 1170 2.438664 1171 2.439779 1172 2.441931 1173 2.442881 1174 2.444207 1175 2.447418 1176 2.448313 1177 2.449356 1178 2.451270 1179 2.454501 1180 2.456276 1181 2.457348 1182 2.458797 1183 2.461111 1184 2.461940 1185 2.463243 1186 2.465779 1187 2.466420 1188 2.467838 1189 2.471179 1190 2.474802 1191 2.475443 1192 2.476339 1193 2.479104 1194 2.480329 1195 2.481164 1196 2.482623 1197 2.486466 1198 2.489956 1199 2.490476 1200 2.491898 1201 2.493578 1202 2.494725 1203 2.496031 1204 2.497992 1205 2.499654 1206 2.501712 1207 2.502756 1208 2.503984 1209 2.505933 1210 2.506925 1211 2.507911 1212 2.510490 1213 2.513775 1214 2.516747 1215 2.517995 1216 2.518634 1217 2.521067 1218 2.521572 1219 2.523678 1220 2.526426 1221 2.527809 1222 2.528245 1223 2.532131 1224 2.532584 1225 2.533850 1226 2.534342 1227 2.536561 1228 2.539993 1229 2.541584 1230 2.542263 1231 2.545041 1232 2.546240 1233 2.549212 1234 2.552316 1235 2.553935 1236 2.555732 1237 2.558276 1238 2.558613 1239 2.560017 1240 2.563236 1241 2.564590 1242 2.566144 1243 2.570038 1244 2.570856 1245 2.572964 1246 2.574782 1247 2.577655 1248 2.578656 1249 2.581749 1250 2.584294 1251 2.585298 1252 2.587558 1253 2.589112 1254 2.591026 1255 2.593475 1256 2.597426 1257 2.599068 1258 2.600340 1259 2.604445 1260 2.606448 1261 2.608461 1262 2.610109 1263 2.612676 1264 2.614112 1265 2.615314 1266 2.618427 1267 2.620139 1268 2.623246 1269 2.626851 1270 2.630677 1271 2.636328 1272 2.638324 1273 2.639897 1274 2.642738 1275 2.647079 1276 2.650928 1277 2.653863 1278 2.657860 1279 2.661236 1280 2.665614 1281 2.667823 1282 2.669483 1283 2.674461 1284 2.677530 1285 2.682878 1286 2.686689 1287 2.688509 1288 2.692177 1289 2.694917 1290 2.696588 1291 2.698615 1292 2.699823 1293 2.701287 1294 2.705035 1295 2.708630 1296 2.709539 1297 2.713626 1298 2.717648 1299 2.719899 1300 2.720677 1301 2.722803 1302 2.727432 1303 2.729595 1304 2.736393 1305 2.736925 1306 2.740066 1307 2.742132 1308 2.747443 1309 2.748447 1310 2.751324 1311 2.758636 1312 2.762940 1313 2.764895 1314 2.772023 1315 2.774229 1316 2.781996 1317 2.785160 1318 2.787833 1319 2.791458 1320 2.795076 1321 2.797940 1322 2.800886 1323 2.805525 1324 2.809742 1325 2.814251 1326 2.817466 1327 2.824915 1328 2.828661 1329 2.830976 1330 2.840324 1331 2.842836 1332 2.844145 1333 2.846417 1334 2.852286 1335 2.854235 1336 2.856622 1337 2.861344 1338 2.865388 1339 2.869829 1340 2.870588 1341 2.873163 1342 2.876907 1343 2.880567 1344 2.883394 1345 2.886762 1346 2.886894 1347 2.893326 1348 2.897094 1349 2.897762 1350 2.900630 1351 2.904070 1352 2.909810 1353 2.911756 1354 2.914007 1355 2.915711 1356 2.917657 1357 2.918592 1358 2.922524 1359 2.924828 1360 2.926595 1361 2.929903 1362 2.930900 1363 2.933397 1364 2.937275 1365 2.939047 1366 2.942610 1367 2.944635 1368 2.948988 1369 2.949902 1370 2.953575 1371 2.958049 1372 2.958800 1373 2.964834 1374 2.969720 1375 2.970851 1376 2.971652 1377 2.975813 1378 2.978067 1379 2.981902 1380 2.983983 1381 2.987128 1382 2.988735 1383 2.993516 1384 2.993779 1385 2.995562 1386 2.997498 1387 2.999986 1388 3.003918 1389 3.006510 1390 3.007706 1391 3.013404 1392 3.015118 1393 3.016650 1394 3.019596 1395 3.023081 1396 3.027899 1397 3.033917 1398 3.037585 1399 3.040250 1400 3.043544 1401 3.046097 1402 3.049331 1403 3.052065 1404 3.054042 1405 3.059489 1406 3.064295 1407 3.069061 1408 3.070385 1409 3.076298 1410 3.077836 1411 3.079338 1412 3.085811 1413 3.090018 1414 3.092087 1415 3.095302 1416 3.096425 1417 3.100255 1418 3.102993 1419 3.104732 1420 3.111382 1421 3.113835 1422 3.117160 1423 3.121908 1424 3.127793 1425 3.130218 1426 3.130609 1427 3.131888 1428 3.135863 1429 3.140337 1430 3.142064 1431 3.143557 1432 3.149265 1433 3.152686 1434 3.153559 1435 3.156398 1436 3.157171 1437 3.162447 1438 3.163608 1439 3.167003 1440 3.170153 1441 3.175584 1442 3.177957 1443 3.181192 1444 3.183036 1445 3.186700 1446 3.188439 1447 3.194455 1448 3.198120 1449 3.203611 1450 3.204958 1451 3.209599 1452 3.211179 1453 3.214793 1454 3.222037 1455 3.224228 1456 3.227798 1457 3.237602 1458 3.238106 1459 3.247897 1460 3.250536 1461 3.251329 1462 3.257133 1463 3.261380 1464 3.265914 1465 3.270898 1466 3.273293 1467 3.277470 1468 3.278811 1469 3.286412 1470 3.289532 1471 3.292790 1472 3.294150 1473 3.297880 1474 3.301149 1475 3.307279 1476 3.311085 1477 3.312917 1478 3.318707 1479 3.331531 1480 3.334083 1481 3.336450 1482 3.342312 1483 3.347787 1484 3.350289 1485 3.351132 1486 3.356818 1487 3.360571 1488 3.364116 1489 3.369542 1490 3.375348 1491 3.377682 1492 3.379722 1493 3.384366 1494 3.389478 1495 3.391117 1496 3.394591 1497 3.401595 1498 3.403957 1499 3.405580 1500 3.407489 1501 3.409090 1502 3.413464 1503 3.421506 1504 3.428258 1505 3.431628 1506 3.434412 1507 3.439713 1508 3.440594 1509 3.445106 1510 3.446836 1511 3.455317 1512 3.458436 1513 3.462314 1514 3.465900 1515 3.472751 1516 3.473806 1517 3.479077 1518 3.483980 1519 3.488152 1520 3.495897 1521 3.497812 1522 3.500076 1523 3.504184 1524 3.513333 1525 3.514434 1526 3.521561 1527 3.527075 1528 3.531491 1529 3.536947 1530 3.542898 1531 3.550451 1532 3.554326 1533 3.556017 1534 3.563058 1535 3.569513 1536 3.571139 1537 3.577795 1538 3.584246 1539 3.585887 1540 3.590632 1541 3.598506 1542 3.602043 1543 3.611669 1544 3.618722 1545 3.620576 1546 3.623903 1547 3.626412 1548 3.634985 1549 3.660576 1550 3.665043 1551 3.675441 1552 3.676894 1553 3.681806 1554 3.688054 1555 3.692848 1556 3.695084 1557 3.698394 1558 3.700566 1559 3.704344 1560 3.708891 1561 3.719213 1562 3.729730 1563 3.740734 1564 3.744830 1565 3.756692 1566 3.760609 1567 3.764283 1568 3.765978 1569 3.774482 1570 3.784956 1571 3.788448 1572 3.790004 1573 3.798060 1574 3.801051 1575 3.812269 1576 3.817345 1577 3.823518 1578 3.832922 1579 3.837451 1580 3.840676 1581 3.844989 1582 3.851931 1583 3.857555 1584 3.859750 1585 3.862725 1586 3.879067 1587 3.884312 1588 3.888901 1589 3.891868 1590 3.895907 1591 3.904203 1592 3.905950 1593 3.910978 1594 3.921858 1595 3.932165 1596 3.933495 1597 3.945397 1598 3.950176 1599 3.956125 1600 3.958944 1601 3.969866 1602 3.977360 1603 3.983757 1604 3.987826 1605 3.991375 1606 3.995373 1607 3.998687 1608 4.002613 1609 4.012234 1610 4.013996 1611 4.015829 1612 4.019360 1613 4.025027 1614 4.032301 1615 4.038384 1616 4.046197 1617 4.048651 1618 4.052318 1619 4.077120 1620 4.085384 1621 4.092353 1622 4.107876 1623 4.112022 1624 4.116181 1625 4.121090 1626 4.126975 1627 4.132059 1628 4.139018 1629 4.140418 1630 4.146754 1631 4.155472 1632 4.158540 1633 4.168561 1634 4.171696 1635 4.177690 1636 4.186815 1637 4.204889 1638 4.212097 1639 4.222964 1640 4.228242 1641 4.233996 1642 4.238505 1643 4.240616 1644 4.243509 1645 4.246532 1646 4.253414 1647 4.255465 1648 4.257303 1649 4.261146 1650 4.261645 1651 4.263172 1652 4.264866 1653 4.269447 1654 4.271819 1655 4.273016 1656 4.274672 1657 4.277098 1658 4.279378 1659 4.282244 1660 4.283453 1661 4.286375 1662 4.287408 1663 4.289754 1664 4.293023 1665 4.298577 1666 4.301208 1667 4.304357 1668 4.307098 1669 4.317006 1670 4.320524 1671 4.331307 1672 4.385030 1673 4.400700 1674 4.422495 1675 4.429106 1676 4.444233 1677 4.452885 1678 4.456648 1679 4.464050 1680 4.466833 1681 4.475077 1682 4.481410 1683 4.488363 1684 4.494125 1685 4.500085 1686 4.505558 1687 4.519951 1688 4.525530 1689 4.528463 1690 4.535214 1691 4.537665 1692 4.538536 1693 4.540490 1694 4.543895 1695 4.545929 1696 4.548058 1697 4.554560 1698 4.561735 1699 4.566163 1700 4.579579 1701 4.586202 1702 4.591820 1703 4.596832 1704 4.611493 1705 4.614195 1706 4.631881 1707 4.634638 1708 4.644571 1709 4.645562 1710 4.650721 1711 4.660591 1712 4.661319 1713 4.664527 1714 4.670270 1715 4.672730 1716 4.676801 1717 4.677741 1718 4.678567 1719 4.684140 1720 4.688025 1721 4.691295 1722 4.693247 1723 4.696114 1724 4.700640 1725 4.709140 1726 4.711225 1727 4.715454 1728 4.716989 1729 4.724021 1730 4.727809 1731 4.731871 1732 4.738804 1733 4.744976 1734 4.747642 1735 4.749914 1736 4.755545 1737 4.756554 1738 4.759745 1739 4.765949 1740 4.768769 1741 4.776075 1742 4.779898 1743 4.782472 1744 4.787404 1745 4.791639 1746 4.795455 1747 4.798677 1748 4.800086 1749 4.802728 1750 4.806003 1751 4.809504 1752 4.821235 1753 4.823007 1754 4.825492 1755 4.829984 1756 4.832559 1757 4.833547 1758 4.837815 1759 4.842727 1760 4.850688 1761 4.857791 1762 4.861298 1763 4.867586 1764 4.873234 1765 4.876748 1766 4.880131 1767 4.885619 1768 4.888636 1769 4.893349 1770 4.896237 1771 4.904941 1772 4.907337 1773 4.915029 1774 4.917204 1775 4.919150 1776 4.926409 1777 4.932550 1778 4.934187 1779 4.940273 1780 4.941781 1781 4.944922 1782 4.950792 1783 4.956084 1784 4.958959 1785 4.963616 1786 4.970945 1787 4.971627 1788 4.975377 1789 4.978009 1790 4.981034 1791 4.985590 1792 4.987023 1793 4.995198 1794 4.999474 1795 5.007625 1796 5.010783 1797 5.014134 1798 5.019793 1799 5.024730 1800 5.027145 1801 5.028232 1802 5.034001 1803 5.039418 1804 5.041012 1805 5.047701 1806 5.049617 1807 5.051100 1808 5.054494 1809 5.060947 1810 5.062723 1811 5.068276 1812 5.069625 1813 5.072439 1814 5.077770 1815 5.079873 1816 5.081154 1817 5.086104 1818 5.088383 1819 5.089506 1820 5.092396 1821 5.098749 1822 5.099884 1823 5.109285 1824 5.119641 1825 5.130519 1826 5.143732 1827 5.161445 1828 5.165566 1829 5.170066 1830 5.171857 1831 5.182476 1832 5.187703 1833 5.191591 1834 5.193558 1835 5.196190 1836 5.200352 1837 5.206608 1838 5.209590 1839 5.219209 1840 5.233901 1841 5.252787 1842 5.255598 1843 5.262333 1844 5.270257 1845 5.276934 1846 5.291238 1847 5.324487 1848 5.365534 1849 5.368198 1850 5.381902 1851 5.392080 1852 5.401814 1853 5.406600 1854 5.414383 1855 5.426799 1856 5.443283 1857 5.458988 1858 5.462334 1859 5.547868 1860 5.560241 1861 5.628033 1862 5.638326 1863 5.647150 1864 5.657604 1865 5.665332 1866 5.686605 1867 5.694186 1868 5.694824 1869 5.714649 1870 5.715575 1871 5.718547 1872 5.733343 1873 5.736380 1874 5.741368 1875 5.747990 1876 5.756013 1877 5.762147 1878 5.766227 1879 5.769774 1880 5.776014 1881 5.779197 1882 5.782702 1883 5.784066 1884 5.787666 1885 5.790672 1886 5.799498 1887 5.800313 1888 5.808155 1889 5.809400 1890 5.816052 1891 5.824813 1892 5.832233 1893 5.835458 1894 5.838540 1895 5.845552 1896 5.851791 1897 5.859490 1898 5.861540 1899 5.869413 1900 5.871604 1901 5.875888 1902 5.879695 1903 5.890693 1904 5.894596 1905 5.897284 1906 5.901657 1907 5.908509 1908 5.919048 1909 5.928428 1910 5.930117 1911 5.933139 1912 5.935744 1913 5.959265 1914 5.966360 1915 5.989647 1916 6.023956 1917 6.159332 1918 6.164191 1919 6.169564 1920 6.186156 1921 6.198091 1922 6.200687 1923 6.203496 1924 6.208394 1925 6.214701 1926 6.217575 1927 6.224299 1928 6.228315 1929 6.241599 1930 6.262863 1931 6.856952 1932 6.869014 1933 6.880453 1934 6.884679 1935 6.893183 1936 6.897358 1937 6.908788 1938 6.914144 1939 6.928725 1940 6.937358 1941 6.942702 1942 6.956441 1943 6.961079 1944 6.992254 1945 18.356527 1946 18.370731 1947 18.375224 1948 18.383238 1949 18.389302 1950 18.396581 1951 18.401509 1952 18.495135 1953 18.501516 1954 18.512082 1955 18.515852 1956 18.519108 1957 18.522184 1958 18.524546 1959 18.528692 1960 18.533233 1961 18.534486 1962 18.537811 1963 18.541461 1964 18.547544 1965 18.557290 1966 18.577078 1967 18.587683 1968 18.597736 1969 18.600234 1970 18.608747 1971 18.612822 1972 18.616343 1973 18.619166 1974 18.626905 1975 18.629841 1976 18.637682 1977 18.646056 1978 18.654964 1979 18.662588 1980 19.039576 1981 19.061380 1982 19.065778 1983 19.120282 1984 19.152452 1985 19.228114 1986 19.228421 1987 25.273065 1988 25.287606 1989 25.294376 1990 25.305978 1991 25.310109 1992 25.321076 1993 25.329342 1994 25.332324 1995 25.334826 1996 25.341244 1997 25.347545 1998 25.351523 1999 25.354968 2000 25.358579 2001 25.361964 2002 25.362645 2003 25.369872 2004 25.373377 2005 25.375865 2006 25.378122 2007 25.380317 2008 25.386222 2009 25.389981 2010 25.391830 2011 25.396588 2012 25.398863 2013 25.404816 2014 25.415550 2015 33.469438 2016 33.476389 2017 33.496914 2018 33.511176 2019 33.512976 2020 33.515116 2021 33.518057 2022 33.522342 2023 33.523079 2024 33.529481 2025 33.530748 2026 33.533874 2027 33.540437 2028 33.546126 ==> SCF B: <== Maxiter = 100 E Tol = 1.000E-08 D Tol = 1.000E-08 Max DIIS Vectors = 10 Iter N: E dE |D| Iter 1: -4.1882540965087301E+03 -4.188E+03 4.120E-04 Iter 2: -4.1883742474373375E+03 -1.202E-01 2.997E-05 DIIS Iter 3: -4.1883761235670863E+03 -1.876E-03 1.550E-05 DIIS Iter 4: -4.1883765449327066E+03 -4.214E-04 4.821E-06 DIIS Iter 5: -4.1883765976531458E+03 -5.272E-05 1.220E-06 DIIS Iter 6: -4.1883766036840780E+03 -6.031E-06 6.191E-07 DIIS Iter 7: -4.1883766057824878E+03 -2.098E-06 2.235E-07 DIIS Iter 8: -4.1883766060728967E+03 -2.904E-07 8.333E-08 DIIS Iter 9: -4.1883766061039150E+03 -3.102E-08 3.229E-08 DIIS Iter 10: -4.1883766061075194E+03 -3.604E-09 9.018E-09 DIIS FISAPTSCF Converged. Final SCF Energy: -4.1883766061075194E+03 [Eh] => Occupied Orbital Energies <= 1 -20.522763 2 -20.521761 3 -20.520484 4 -20.519801 5 -20.518772 6 -20.517187 7 -20.516561 8 -20.516559 9 -20.516359 10 -20.515543 11 -20.515326 12 -20.514165 13 -20.513953 14 -20.513104 15 -15.605864 16 -15.605377 17 -15.603615 18 -15.603513 19 -15.603370 20 -15.603308 21 -15.603061 22 -15.602934 23 -15.602802 24 -15.602794 25 -15.602483 26 -15.602288 27 -15.602199 28 -15.601745 29 -15.601579 30 -15.601468 31 -15.601419 32 -15.601399 33 -15.601200 34 -15.601186 35 -15.600955 36 -15.600791 37 -15.600649 38 -15.600471 39 -15.600459 40 -15.600194 41 -15.599812 42 -15.599191 43 -11.389843 44 -11.389518 45 -11.389200 46 -11.388834 47 -11.387820 48 -11.387321 49 -11.387113 50 -11.386686 51 -11.386619 52 -11.386546 53 -11.385919 54 -11.385802 55 -11.385672 56 -11.384237 57 -11.356118 58 -11.355251 59 -11.354282 60 -11.354198 61 -11.353492 62 -11.352720 63 -11.352096 64 -11.352071 65 -11.351746 66 -11.351223 67 -11.351049 68 -11.350857 69 -11.350515 70 -11.350261 71 -11.335319 72 -11.333852 73 -11.331589 74 -11.331505 75 -11.330300 76 -11.330126 77 -11.330090 78 -11.329372 79 -11.328981 80 -11.328763 81 -11.327736 82 -11.327076 83 -11.327064 84 -11.326290 85 -1.428985 86 -1.426174 87 -1.425670 88 -1.419058 89 -1.418895 90 -1.413136 91 -1.411352 92 -1.402220 93 -1.399275 94 -1.398642 95 -1.394735 96 -1.394398 97 -1.391012 98 -1.388542 99 -1.332283 100 -1.330300 101 -1.328629 102 -1.327268 103 -1.326344 104 -1.322861 105 -1.320676 106 -1.300422 107 -1.298504 108 -1.284503 109 -1.282450 110 -1.281849 111 -1.277300 112 -1.276622 113 -1.274893 114 -1.274426 115 -1.265722 116 -1.264468 117 -1.246867 118 -1.245187 119 -1.245015 120 -1.243353 121 -1.229715 122 -1.215760 123 -1.215380 124 -1.183186 125 -1.181911 126 -1.164375 127 -1.084727 128 -1.066345 129 -1.065545 130 -1.032983 131 -1.032074 132 -1.025811 133 -1.013181 134 -1.011022 135 -1.001031 136 -1.000813 137 -0.995543 138 -0.991625 139 -0.990968 140 -0.980813 141 -0.979590 142 -0.970874 143 -0.970152 144 -0.949844 145 -0.948548 146 -0.899297 147 -0.898339 148 -0.895062 149 -0.894309 150 -0.890078 151 -0.889247 152 -0.884502 153 -0.877478 154 -0.876286 155 -0.827366 156 -0.826676 157 -0.804243 158 -0.802242 159 -0.800302 160 -0.797166 161 -0.795289 162 -0.793861 163 -0.792954 164 -0.789735 165 -0.789635 166 -0.788299 167 -0.787402 168 -0.786943 169 -0.759710 170 -0.758665 171 -0.753502 172 -0.751957 173 -0.750040 174 -0.748497 175 -0.742236 176 -0.741335 177 -0.727182 178 -0.726070 179 -0.719513 180 -0.717511 181 -0.716926 182 -0.715791 183 -0.715141 184 -0.714546 185 -0.713621 186 -0.711421 187 -0.710338 188 -0.704305 189 -0.703305 190 -0.702022 191 -0.691991 192 -0.681118 193 -0.679980 194 -0.662732 195 -0.659784 196 -0.659324 197 -0.658150 198 -0.657127 199 -0.655332 200 -0.654125 201 -0.653458 202 -0.649207 203 -0.647511 204 -0.644479 205 -0.643427 206 -0.639821 207 -0.639146 208 -0.633986 209 -0.633123 210 -0.632152 211 -0.629400 212 -0.624922 213 -0.624218 214 -0.623354 215 -0.622675 216 -0.619554 217 -0.617376 218 -0.616169 219 -0.615863 220 -0.609760 221 -0.608649 222 -0.607428 223 -0.606576 224 -0.604469 225 -0.604013 226 -0.603019 227 -0.599621 228 -0.599559 229 -0.598444 230 -0.587354 231 -0.586481 232 -0.584259 233 -0.581593 234 -0.579624 235 -0.578458 236 -0.576975 237 -0.574533 238 -0.574132 239 -0.572973 240 -0.572277 241 -0.571130 242 -0.569013 243 -0.568557 244 -0.568191 245 -0.565876 246 -0.546136 247 -0.544390 248 -0.541691 249 -0.540615 250 -0.540310 251 -0.539405 252 -0.537592 253 -0.536789 254 -0.536239 255 -0.533510 256 -0.530742 257 -0.529887 258 -0.527616 259 -0.525353 260 -0.467842 261 -0.466158 262 -0.458128 263 -0.454111 264 -0.443156 265 -0.441752 266 -0.440033 267 -0.439774 268 -0.439035 269 -0.438778 270 -0.438197 271 -0.436536 272 -0.434592 273 -0.432871 274 -0.421907 275 -0.419392 276 -0.418223 277 -0.415049 278 -0.413436 279 -0.410988 280 -0.409492 281 -0.406946 282 -0.405942 283 -0.405365 284 -0.404406 285 -0.403437 286 -0.402720 287 -0.402265 288 -0.402002 289 -0.401194 290 -0.399932 291 -0.398531 292 -0.397531 293 -0.396594 294 -0.396452 295 -0.394262 296 -0.393394 297 -0.392734 298 -0.391657 299 -0.390655 300 -0.388398 301 -0.386092 => Virtual Orbital Energies <= 302 0.025935 303 0.027765 304 0.028096 305 0.032707 306 0.033033 307 0.040765 308 0.040871 309 0.051326 310 0.052718 311 0.052907 312 0.053968 313 0.054263 314 0.060878 315 0.061312 316 0.067083 317 0.067282 318 0.072558 319 0.072590 320 0.080259 321 0.083895 322 0.084061 323 0.085271 324 0.085954 325 0.088403 326 0.088766 327 0.090861 328 0.093795 329 0.094059 330 0.103690 331 0.103947 332 0.105451 333 0.106580 334 0.107699 335 0.108405 336 0.115611 337 0.117715 338 0.119589 339 0.122546 340 0.124926 341 0.126777 342 0.129043 343 0.129256 344 0.133000 345 0.134397 346 0.135826 347 0.136628 348 0.137693 349 0.140768 350 0.142027 351 0.142226 352 0.144104 353 0.147774 354 0.151516 355 0.152466 356 0.152627 357 0.154670 358 0.155839 359 0.156667 360 0.160049 361 0.161870 362 0.163118 363 0.164183 364 0.164765 365 0.166376 366 0.168315 367 0.169081 368 0.169471 369 0.172801 370 0.173439 371 0.174430 372 0.175294 373 0.176359 374 0.176811 375 0.178054 376 0.178154 377 0.179230 378 0.180948 379 0.181229 380 0.182836 381 0.183202 382 0.183634 383 0.188496 384 0.189012 385 0.193527 386 0.195087 387 0.195419 388 0.196173 389 0.196437 390 0.197343 391 0.197867 392 0.199530 393 0.200458 394 0.201051 395 0.201910 396 0.202770 397 0.203600 398 0.204774 399 0.205791 400 0.206201 401 0.207672 402 0.209116 403 0.209164 404 0.210015 405 0.212598 406 0.213719 407 0.214784 408 0.216154 409 0.216654 410 0.218035 411 0.218286 412 0.218679 413 0.219420 414 0.220469 415 0.221241 416 0.222291 417 0.223145 418 0.224041 419 0.224586 420 0.225500 421 0.226069 422 0.226747 423 0.227325 424 0.227513 425 0.228748 426 0.229764 427 0.230144 428 0.231270 429 0.231772 430 0.234873 431 0.235386 432 0.236223 433 0.236568 434 0.237197 435 0.237738 436 0.237945 437 0.238969 438 0.239704 439 0.240726 440 0.242093 441 0.243321 442 0.245363 443 0.248082 444 0.249910 445 0.250556 446 0.252508 447 0.253425 448 0.254948 449 0.255896 450 0.256089 451 0.258126 452 0.259281 453 0.259982 454 0.261159 455 0.262368 456 0.262793 457 0.264264 458 0.264568 459 0.266682 460 0.267524 461 0.268018 462 0.269353 463 0.271005 464 0.271556 465 0.272769 466 0.274837 467 0.275823 468 0.276365 469 0.277207 470 0.277888 471 0.279277 472 0.280454 473 0.281522 474 0.282428 475 0.282758 476 0.283812 477 0.285808 478 0.286703 479 0.287156 480 0.288079 481 0.289437 482 0.289713 483 0.290460 484 0.291763 485 0.293091 486 0.294535 487 0.296145 488 0.297533 489 0.299055 490 0.299837 491 0.300722 492 0.301699 493 0.302378 494 0.303475 495 0.305272 496 0.306172 497 0.307710 498 0.308664 499 0.310526 500 0.312224 501 0.312624 502 0.313745 503 0.314592 504 0.315567 505 0.316819 506 0.318135 507 0.318897 508 0.319317 509 0.319454 510 0.320523 511 0.322446 512 0.323865 513 0.324723 514 0.325387 515 0.326867 516 0.327418 517 0.328563 518 0.329780 519 0.330359 520 0.333240 521 0.333763 522 0.334295 523 0.335064 524 0.335658 525 0.336928 526 0.338509 527 0.340007 528 0.341621 529 0.343467 530 0.345812 531 0.347221 532 0.347817 533 0.349008 534 0.350714 535 0.351684 536 0.352885 537 0.355210 538 0.355332 539 0.355660 540 0.358102 541 0.358997 542 0.359671 543 0.361982 544 0.363184 545 0.364812 546 0.365425 547 0.366598 548 0.367341 549 0.369668 550 0.370960 551 0.371779 552 0.371923 553 0.372122 554 0.373148 555 0.375014 556 0.376359 557 0.376635 558 0.378657 559 0.379323 560 0.380098 561 0.381793 562 0.382410 563 0.382872 564 0.384545 565 0.385966 566 0.386000 567 0.386584 568 0.387003 569 0.387588 570 0.388727 571 0.389466 572 0.390108 573 0.390376 574 0.392270 575 0.393016 576 0.393550 577 0.395100 578 0.396133 579 0.396487 580 0.398410 581 0.400853 582 0.403408 583 0.405200 584 0.405239 585 0.406579 586 0.407538 587 0.409237 588 0.410304 589 0.411478 590 0.412344 591 0.413032 592 0.414743 593 0.415567 594 0.417270 595 0.419328 596 0.420781 597 0.422049 598 0.423420 599 0.425040 600 0.425138 601 0.427823 602 0.428368 603 0.430212 604 0.431662 605 0.432163 606 0.434382 607 0.435313 608 0.437100 609 0.437796 610 0.439109 611 0.440740 612 0.441204 613 0.441863 614 0.442848 615 0.443653 616 0.444142 617 0.445619 618 0.446295 619 0.447498 620 0.448124 621 0.449209 622 0.450199 623 0.452107 624 0.453186 625 0.453964 626 0.454597 627 0.457066 628 0.457419 629 0.457836 630 0.458801 631 0.459650 632 0.460692 633 0.462496 634 0.462969 635 0.465290 636 0.467134 637 0.467621 638 0.469496 639 0.471482 640 0.472400 641 0.473880 642 0.474882 643 0.476283 644 0.477205 645 0.477434 646 0.478726 647 0.480005 648 0.480580 649 0.481066 650 0.482650 651 0.483637 652 0.484136 653 0.485509 654 0.487208 655 0.487457 656 0.488535 657 0.489171 658 0.490566 659 0.491329 660 0.491721 661 0.493880 662 0.494994 663 0.495884 664 0.497290 665 0.497737 666 0.498772 667 0.500469 668 0.501646 669 0.502874 670 0.504025 671 0.504608 672 0.505358 673 0.507377 674 0.508474 675 0.509420 676 0.510602 677 0.511868 678 0.512608 679 0.514457 680 0.515294 681 0.515972 682 0.517513 683 0.518308 684 0.519471 685 0.520726 686 0.522445 687 0.523388 688 0.523965 689 0.524742 690 0.526591 691 0.527509 692 0.528674 693 0.530505 694 0.531491 695 0.532253 696 0.533021 697 0.534343 698 0.535021 699 0.536620 700 0.537579 701 0.537849 702 0.539575 703 0.540161 704 0.540289 705 0.540708 706 0.542781 707 0.544057 708 0.544350 709 0.546109 710 0.547504 711 0.548544 712 0.549750 713 0.551430 714 0.551732 715 0.553097 716 0.553592 717 0.555937 718 0.556105 719 0.558918 720 0.559428 721 0.561186 722 0.562458 723 0.563198 724 0.563813 725 0.564968 726 0.566846 727 0.569274 728 0.570142 729 0.570272 730 0.573179 731 0.574343 732 0.574937 733 0.575379 734 0.576590 735 0.577834 736 0.582266 737 0.583646 738 0.584070 739 0.586198 740 0.586486 741 0.587836 742 0.589457 743 0.590902 744 0.591732 745 0.592880 746 0.594123 747 0.595512 748 0.596434 749 0.597530 750 0.598231 751 0.599405 752 0.600683 753 0.602768 754 0.604353 755 0.605033 756 0.607100 757 0.607746 758 0.609797 759 0.612529 760 0.614561 761 0.616456 762 0.618652 763 0.620081 764 0.622165 765 0.624567 766 0.624934 767 0.626601 768 0.627928 769 0.629861 770 0.631593 771 0.633382 772 0.636820 773 0.638253 774 0.640129 775 0.641888 776 0.642828 777 0.644444 778 0.647374 779 0.648577 780 0.649610 781 0.650589 782 0.652682 783 0.654799 784 0.656153 785 0.657434 786 0.659658 787 0.660122 788 0.660913 789 0.662897 790 0.664655 791 0.666548 792 0.667584 793 0.672039 794 0.672467 795 0.673213 796 0.674652 797 0.676459 798 0.678873 799 0.681499 800 0.682821 801 0.684004 802 0.685221 803 0.685849 804 0.688512 805 0.689012 806 0.690283 807 0.691723 808 0.694132 809 0.695820 810 0.697795 811 0.699501 812 0.700419 813 0.701605 814 0.704247 815 0.705527 816 0.708421 817 0.710972 818 0.712988 819 0.714968 820 0.716241 821 0.719778 822 0.722373 823 0.723088 824 0.723952 825 0.727074 826 0.729754 827 0.731170 828 0.732332 829 0.735319 830 0.737328 831 0.738224 832 0.740115 833 0.743409 834 0.744429 835 0.746967 836 0.749035 837 0.750940 838 0.751645 839 0.754177 840 0.755059 841 0.758991 842 0.760087 843 0.762098 844 0.763600 845 0.767210 846 0.768497 847 0.770380 848 0.773149 849 0.773738 850 0.776754 851 0.779275 852 0.780913 853 0.783492 854 0.787839 855 0.790910 856 0.792163 857 0.795595 858 0.798568 859 0.799761 860 0.802075 861 0.803660 862 0.810999 863 0.813093 864 0.818374 865 0.824570 866 0.828289 867 0.832016 868 0.836363 869 0.839865 870 0.843019 871 0.845152 872 0.850905 873 0.856787 874 0.858738 875 0.861731 876 0.863705 877 0.869173 878 0.875012 879 0.876166 880 0.878433 881 0.880652 882 0.882640 883 0.886015 884 0.889566 885 0.891511 886 0.893173 887 0.897397 888 0.900896 889 0.904087 890 0.906009 891 0.907864 892 0.909014 893 0.910148 894 0.912868 895 0.914698 896 0.917427 897 0.918999 898 0.919622 899 0.920962 900 0.924487 901 0.928229 902 0.929645 903 0.931621 904 0.932392 905 0.934900 906 0.936651 907 0.938412 908 0.940473 909 0.941804 910 0.944181 911 0.945600 912 0.945775 913 0.948029 914 0.951310 915 0.954219 916 0.954952 917 0.955847 918 0.957169 919 0.959724 920 0.960019 921 0.961437 922 0.961648 923 0.963921 924 0.965452 925 0.966706 926 0.968179 927 0.971204 928 0.974222 929 0.975198 930 0.976176 931 0.977704 932 0.980768 933 0.981228 934 0.981537 935 0.982612 936 0.984397 937 0.985617 938 0.987092 939 0.988303 940 0.991561 941 0.992709 942 0.993688 943 0.994000 944 0.997300 945 0.998520 946 0.999727 947 1.000724 948 1.003058 949 1.004979 950 1.006022 951 1.008307 952 1.008708 953 1.010751 954 1.012267 955 1.015011 956 1.016104 957 1.017304 958 1.018574 959 1.022873 960 1.024689 961 1.025732 962 1.027183 963 1.028783 964 1.030747 965 1.032019 966 1.032351 967 1.034121 968 1.037919 969 1.038576 970 1.039720 971 1.040946 972 1.044319 973 1.044726 974 1.046938 975 1.048844 976 1.052099 977 1.054871 978 1.057249 979 1.058591 980 1.060049 981 1.061823 982 1.063510 983 1.064945 984 1.066222 985 1.068503 986 1.070404 987 1.073267 988 1.073839 989 1.076620 990 1.078293 991 1.079472 992 1.081866 993 1.082364 994 1.085002 995 1.086960 996 1.087156 997 1.090654 998 1.092464 999 1.093675 1000 1.095571 1001 1.098925 1002 1.099812 1003 1.100049 1004 1.102454 1005 1.104570 1006 1.106122 1007 1.107224 1008 1.107983 1009 1.110757 1010 1.112315 1011 1.113243 1012 1.117496 1013 1.118726 1014 1.121754 1015 1.124026 1016 1.125412 1017 1.127155 1018 1.127966 1019 1.129400 1020 1.129820 1021 1.131323 1022 1.133594 1023 1.134436 1024 1.136505 1025 1.137497 1026 1.140770 1027 1.141978 1028 1.144243 1029 1.145941 1030 1.147741 1031 1.148433 1032 1.149646 1033 1.152271 1034 1.154338 1035 1.155098 1036 1.159155 1037 1.160518 1038 1.160853 1039 1.163485 1040 1.166861 1041 1.169803 1042 1.171364 1043 1.173632 1044 1.174668 1045 1.176961 1046 1.178044 1047 1.181566 1048 1.182693 1049 1.183993 1050 1.185865 1051 1.188074 1052 1.190300 1053 1.190684 1054 1.193365 1055 1.195850 1056 1.197401 1057 1.199078 1058 1.202945 1059 1.203287 1060 1.205002 1061 1.206608 1062 1.209927 1063 1.211291 1064 1.213959 1065 1.217636 1066 1.219372 1067 1.224146 1068 1.226666 1069 1.229459 1070 1.229913 1071 1.232124 1072 1.233994 1073 1.237330 1074 1.240134 1075 1.243729 1076 1.248923 1077 1.251256 1078 1.252638 1079 1.259131 1080 1.261142 1081 1.262443 1082 1.266838 1083 1.271067 1084 1.273222 1085 1.276867 1086 1.279151 1087 1.282541 1088 1.283386 1089 1.287031 1090 1.292397 1091 1.296924 1092 1.298510 1093 1.303153 1094 1.305195 1095 1.307841 1096 1.309365 1097 1.312082 1098 1.314445 1099 1.322497 1100 1.325284 1101 1.330378 1102 1.335326 1103 1.339897 1104 1.341017 1105 1.350593 1106 1.352175 1107 1.356565 1108 1.358654 1109 1.362387 1110 1.367237 1111 1.371679 1112 1.372553 1113 1.378162 1114 1.380168 1115 1.382032 1116 1.385272 1117 1.388978 1118 1.392490 1119 1.394312 1120 1.397297 1121 1.398255 1122 1.401315 1123 1.402252 1124 1.403996 1125 1.405083 1126 1.405743 1127 1.409791 1128 1.411978 1129 1.412593 1130 1.414319 1131 1.417565 1132 1.418743 1133 1.421305 1134 1.423446 1135 1.426425 1136 1.430187 1137 1.431021 1138 1.433994 1139 1.439008 1140 1.439530 1141 1.443673 1142 1.446636 1143 1.448733 1144 1.454040 1145 1.454610 1146 1.456114 1147 1.461400 1148 1.462139 1149 1.463500 1150 1.473748 1151 1.479770 1152 1.482476 1153 1.483900 1154 1.491248 1155 1.494065 1156 1.497165 1157 1.503578 1158 1.506955 1159 1.510639 1160 1.515856 1161 1.517231 1162 1.521051 1163 1.523292 1164 1.526438 1165 1.529749 1166 1.531357 1167 1.535729 1168 1.539085 1169 1.546496 1170 1.547563 1171 1.553067 1172 1.556705 1173 1.562516 1174 1.565795 1175 1.568291 1176 1.574653 1177 1.577145 1178 1.578233 1179 1.581135 1180 1.584369 1181 1.586036 1182 1.587118 1183 1.592612 1184 1.593151 1185 1.598312 1186 1.600271 1187 1.600936 1188 1.604645 1189 1.606090 1190 1.611152 1191 1.612168 1192 1.613379 1193 1.616033 1194 1.616616 1195 1.618840 1196 1.620119 1197 1.624951 1198 1.628373 1199 1.629455 1200 1.633771 1201 1.634736 1202 1.635976 1203 1.640148 1204 1.640665 1205 1.644549 1206 1.645988 1207 1.648372 1208 1.653070 1209 1.656754 1210 1.658081 1211 1.659640 1212 1.662317 1213 1.664808 1214 1.666392 1215 1.666699 1216 1.668926 1217 1.671123 1218 1.674330 1219 1.674963 1220 1.675777 1221 1.678389 1222 1.678524 1223 1.681693 1224 1.683995 1225 1.687348 1226 1.689459 1227 1.690849 1228 1.693227 1229 1.694634 1230 1.697575 1231 1.697709 1232 1.699984 1233 1.701827 1234 1.703871 1235 1.705607 1236 1.708811 1237 1.709315 1238 1.711969 1239 1.716163 1240 1.717915 1241 1.720095 1242 1.722094 1243 1.723949 1244 1.726281 1245 1.727732 1246 1.730321 1247 1.731396 1248 1.733018 1249 1.734959 1250 1.738168 1251 1.739250 1252 1.740514 1253 1.742229 1254 1.744401 1255 1.745440 1256 1.747037 1257 1.748941 1258 1.750726 1259 1.755230 1260 1.758966 1261 1.760092 1262 1.764454 1263 1.766766 1264 1.768302 1265 1.773330 1266 1.774113 1267 1.774951 1268 1.776710 1269 1.778240 1270 1.781388 1271 1.783497 1272 1.784193 1273 1.785084 1274 1.788181 1275 1.790716 1276 1.794462 1277 1.795970 1278 1.797826 1279 1.802097 1280 1.802962 1281 1.804356 1282 1.805902 1283 1.810430 1284 1.811964 1285 1.816430 1286 1.816623 1287 1.821278 1288 1.821712 1289 1.825553 1290 1.828049 1291 1.830831 1292 1.832639 1293 1.833741 1294 1.838678 1295 1.839378 1296 1.839556 1297 1.843066 1298 1.844182 1299 1.851361 1300 1.851686 1301 1.854781 1302 1.855775 1303 1.859309 1304 1.861974 1305 1.863454 1306 1.866057 1307 1.866815 1308 1.871889 1309 1.873854 1310 1.875230 1311 1.876960 1312 1.880574 1313 1.881433 1314 1.883435 1315 1.886146 1316 1.888057 1317 1.890245 1318 1.890583 1319 1.894746 1320 1.897200 1321 1.898936 1322 1.899351 1323 1.903010 1324 1.905497 1325 1.908076 1326 1.908626 1327 1.912789 1328 1.914074 1329 1.918161 1330 1.919461 1331 1.924703 1332 1.926230 1333 1.927799 1334 1.931263 1335 1.932717 1336 1.935273 1337 1.935651 1338 1.936896 1339 1.940574 1340 1.942388 1341 1.944968 1342 1.945871 1343 1.946748 1344 1.947859 1345 1.950449 1346 1.953184 1347 1.954762 1348 1.955560 1349 1.957878 1350 1.962325 1351 1.963256 1352 1.966062 1353 1.968724 1354 1.974319 1355 1.977574 1356 1.978282 1357 1.982250 1358 1.982920 1359 1.986853 1360 1.987718 1361 1.988295 1362 1.989466 1363 1.991082 1364 1.994549 1365 1.995264 1366 1.997879 1367 1.998524 1368 2.002889 1369 2.005550 1370 2.006822 1371 2.008566 1372 2.011088 1373 2.013139 1374 2.015019 1375 2.015840 1376 2.018521 1377 2.020218 1378 2.023019 1379 2.024049 1380 2.025488 1381 2.028816 1382 2.031725 1383 2.035273 1384 2.037630 1385 2.038500 1386 2.043316 1387 2.049632 1388 2.052481 1389 2.055407 1390 2.058412 1391 2.062817 1392 2.065572 1393 2.071411 1394 2.072686 1395 2.073907 1396 2.076370 1397 2.078344 1398 2.081532 1399 2.082405 1400 2.086228 1401 2.087753 1402 2.088443 1403 2.092919 1404 2.095086 1405 2.095464 1406 2.098160 1407 2.098296 1408 2.100865 1409 2.102989 1410 2.105924 1411 2.108240 1412 2.111701 1413 2.113685 1414 2.115441 1415 2.118397 1416 2.118860 1417 2.120952 1418 2.121880 1419 2.124618 1420 2.126175 1421 2.129021 1422 2.131211 1423 2.132073 1424 2.133060 1425 2.135283 1426 2.137231 1427 2.139230 1428 2.139901 1429 2.142764 1430 2.145373 1431 2.145489 1432 2.147106 1433 2.149773 1434 2.151567 1435 2.155136 1436 2.155724 1437 2.156696 1438 2.159151 1439 2.162852 1440 2.163712 1441 2.165118 1442 2.168535 1443 2.170499 1444 2.172472 1445 2.173880 1446 2.174674 1447 2.179865 1448 2.181662 1449 2.182910 1450 2.184234 1451 2.187540 1452 2.188635 1453 2.189250 1454 2.191135 1455 2.192952 1456 2.195915 1457 2.196752 1458 2.197733 1459 2.199818 1460 2.201977 1461 2.203000 1462 2.204048 1463 2.207135 1464 2.207967 1465 2.211799 1466 2.214934 1467 2.216091 1468 2.219482 1469 2.219807 1470 2.222350 1471 2.223738 1472 2.226659 1473 2.228335 1474 2.231874 1475 2.233646 1476 2.238243 1477 2.239268 1478 2.242331 1479 2.243432 1480 2.245304 1481 2.249580 1482 2.250201 1483 2.251913 1484 2.253614 1485 2.255530 1486 2.257077 1487 2.260712 1488 2.264463 1489 2.266544 1490 2.267836 1491 2.271486 1492 2.272690 1493 2.273343 1494 2.274978 1495 2.276621 1496 2.280155 1497 2.282953 1498 2.286207 1499 2.287898 1500 2.288973 1501 2.291217 1502 2.294177 1503 2.296472 1504 2.298983 1505 2.300930 1506 2.302654 1507 2.304949 1508 2.310432 1509 2.312204 1510 2.313480 1511 2.316496 1512 2.318069 1513 2.318629 1514 2.319035 1515 2.324512 1516 2.325074 1517 2.327659 1518 2.330519 1519 2.332821 1520 2.335669 1521 2.336990 1522 2.339759 1523 2.340759 1524 2.342294 1525 2.344589 1526 2.346235 1527 2.348521 1528 2.350460 1529 2.352677 1530 2.353852 1531 2.355580 1532 2.357370 1533 2.359858 1534 2.361822 1535 2.364269 1536 2.365394 1537 2.369978 1538 2.371314 1539 2.373211 1540 2.376020 1541 2.377930 1542 2.379410 1543 2.382017 1544 2.382850 1545 2.384609 1546 2.386665 1547 2.390980 1548 2.391303 1549 2.393956 1550 2.396608 1551 2.396803 1552 2.398728 1553 2.399671 1554 2.404092 1555 2.404669 1556 2.407974 1557 2.409978 1558 2.410837 1559 2.414633 1560 2.416798 1561 2.418378 1562 2.418605 1563 2.421390 1564 2.423677 1565 2.425583 1566 2.427142 1567 2.430685 1568 2.431373 1569 2.435322 1570 2.437833 1571 2.441693 1572 2.442159 1573 2.447705 1574 2.450727 1575 2.450944 1576 2.457430 1577 2.457758 1578 2.459113 1579 2.460353 1580 2.463823 1581 2.465747 1582 2.467489 1583 2.472261 1584 2.475598 1585 2.477240 1586 2.479082 1587 2.481160 1588 2.484971 1589 2.485908 1590 2.487967 1591 2.493675 1592 2.496272 1593 2.504090 1594 2.506480 1595 2.510348 1596 2.513334 1597 2.513954 1598 2.514732 1599 2.517352 1600 2.519531 1601 2.521709 1602 2.526898 1603 2.528383 1604 2.531373 1605 2.533735 1606 2.540537 1607 2.541723 1608 2.542966 1609 2.551116 1610 2.556181 1611 2.559031 1612 2.560248 1613 2.562065 1614 2.563448 1615 2.566452 1616 2.569474 1617 2.574110 1618 2.577431 1619 2.583274 1620 2.588651 1621 2.593191 1622 2.594151 1623 2.596027 1624 2.597936 1625 2.601825 1626 2.603909 1627 2.605945 1628 2.608245 1629 2.610594 1630 2.612254 1631 2.614140 1632 2.619344 1633 2.621123 1634 2.622068 1635 2.623496 1636 2.626916 1637 2.630470 1638 2.631975 1639 2.635531 1640 2.637660 1641 2.639497 1642 2.642032 1643 2.644286 1644 2.646179 1645 2.648752 1646 2.650026 1647 2.652990 1648 2.658194 1649 2.661224 1650 2.666413 1651 2.668579 1652 2.674982 1653 2.675117 1654 2.680417 1655 2.681841 1656 2.683395 1657 2.688169 1658 2.689971 1659 2.693369 1660 2.697343 1661 2.698625 1662 2.701626 1663 2.706385 1664 2.710095 1665 2.711637 1666 2.718481 1667 2.724563 1668 2.726078 1669 2.734114 1670 2.739932 1671 2.744761 1672 2.750887 1673 2.756873 1674 2.758186 1675 2.759949 1676 2.760924 1677 2.763942 1678 2.766864 1679 2.768116 1680 2.771538 1681 2.775078 1682 2.776082 1683 2.782275 1684 2.784240 1685 2.787010 1686 2.790071 1687 2.796410 1688 2.797144 1689 2.800000 1690 2.803555 1691 2.808044 1692 2.810131 1693 2.811248 1694 2.814075 1695 2.817357 1696 2.819195 1697 2.824360 1698 2.831435 1699 2.834312 1700 2.835603 1701 2.841043 1702 2.843800 1703 2.851122 1704 2.852369 1705 2.855351 1706 2.860358 1707 2.862865 1708 2.864999 1709 2.865544 1710 2.874695 1711 2.877311 1712 2.879517 1713 2.885127 1714 2.888877 1715 2.891568 1716 2.892935 1717 2.896858 1718 2.899487 1719 2.903475 1720 2.903877 1721 2.904697 1722 2.907318 1723 2.910641 1724 2.914611 1725 2.915624 1726 2.919939 1727 2.922511 1728 2.925446 1729 2.927242 1730 2.930228 1731 2.933376 1732 2.936570 1733 2.940319 1734 2.942959 1735 2.943171 1736 2.945541 1737 2.947744 1738 2.949147 1739 2.953338 1740 2.956884 1741 2.960686 1742 2.963109 1743 2.967651 1744 2.968701 1745 2.973300 1746 2.974485 1747 2.975984 1748 2.978424 1749 2.980953 1750 2.983587 1751 2.985112 1752 2.987030 1753 2.990449 1754 2.992577 1755 2.994255 1756 2.997035 1757 3.001691 1758 3.002537 1759 3.006835 1760 3.008837 1761 3.011573 1762 3.016253 1763 3.022423 1764 3.023555 1765 3.026379 1766 3.029063 1767 3.032882 1768 3.033767 1769 3.034853 1770 3.039243 1771 3.042129 1772 3.046208 1773 3.047245 1774 3.052376 1775 3.053227 1776 3.056566 1777 3.058188 1778 3.060785 1779 3.061898 1780 3.063651 1781 3.065220 1782 3.067473 1783 3.068797 1784 3.071509 1785 3.073376 1786 3.076847 1787 3.077924 1788 3.079655 1789 3.080036 1790 3.083799 1791 3.086687 1792 3.090363 1793 3.095230 1794 3.095508 1795 3.099140 1796 3.102955 1797 3.104085 1798 3.105100 1799 3.111796 1800 3.120256 1801 3.126109 1802 3.130142 1803 3.132431 1804 3.133832 1805 3.138278 1806 3.139814 1807 3.142237 1808 3.143395 1809 3.145392 1810 3.146246 1811 3.149233 1812 3.150911 1813 3.152986 1814 3.155653 1815 3.157055 1816 3.161799 1817 3.163446 1818 3.165141 1819 3.166151 1820 3.168078 1821 3.170364 1822 3.171111 1823 3.173938 1824 3.175741 1825 3.178009 1826 3.178390 1827 3.182167 1828 3.187938 1829 3.188196 1830 3.191407 1831 3.196298 1832 3.197163 1833 3.203086 1834 3.206960 1835 3.208383 1836 3.210263 1837 3.214280 1838 3.221055 1839 3.227987 1840 3.230282 1841 3.236934 1842 3.240334 1843 3.246390 1844 3.247352 1845 3.252380 1846 3.252727 1847 3.264236 1848 3.270194 1849 3.274524 1850 3.276256 1851 3.276764 1852 3.280009 1853 3.281973 1854 3.289364 1855 3.290486 1856 3.292532 1857 3.293961 1858 3.297743 1859 3.303185 1860 3.305742 1861 3.308979 1862 3.312886 1863 3.317276 1864 3.320997 1865 3.325777 1866 3.327937 1867 3.334904 1868 3.341744 1869 3.352968 1870 3.364704 1871 3.368031 1872 3.374294 1873 3.378979 1874 3.387223 1875 3.402508 1876 3.429995 1877 3.447473 1878 3.467212 1879 3.492096 1880 3.513615 1881 3.521887 1882 3.532138 1883 3.534818 1884 3.538332 1885 3.541050 1886 3.542439 1887 3.546157 1888 3.548426 1889 3.551737 1890 3.553384 1891 3.555697 1892 3.557328 1893 3.561454 1894 3.562723 1895 3.568166 1896 3.569872 1897 3.570457 1898 3.571255 1899 3.575001 1900 3.577530 1901 3.580093 1902 3.581986 1903 3.584861 1904 3.586607 1905 3.588900 1906 3.591216 1907 3.595562 1908 3.596753 1909 3.603079 1910 3.605085 1911 3.610802 1912 3.630766 1913 3.636032 1914 3.669586 1915 3.712651 1916 3.731455 1917 3.752427 1918 3.761777 1919 3.768038 1920 3.781896 1921 3.789539 1922 3.794338 1923 3.812220 1924 3.827573 1925 3.834411 1926 3.846889 1927 3.882608 1928 3.886268 1929 3.889823 1930 3.891015 1931 3.891942 1932 3.892781 1933 3.897345 1934 3.899045 1935 3.901377 1936 3.902403 1937 3.908604 1938 3.913751 1939 3.917073 1940 3.927160 1941 3.950843 1942 3.961095 1943 3.961966 1944 3.997664 1945 4.013354 1946 4.045072 1947 4.059572 1948 4.093684 1949 4.105897 1950 4.112587 1951 4.118766 1952 4.120284 1953 4.127179 1954 4.130562 1955 4.136177 1956 4.144180 1957 4.146838 1958 4.149253 1959 4.154514 1960 4.158590 1961 4.164383 1962 4.177435 1963 4.191215 1964 4.215507 1965 4.246949 1966 4.281958 1967 4.324064 1968 4.334087 1969 4.350993 1970 4.442855 1971 4.509269 1972 4.523263 1973 4.532428 1974 4.560314 1975 4.583505 1976 4.648041 1977 4.664817 1978 4.705142 1979 4.725395 1980 4.729675 1981 4.739457 1982 4.757330 1983 4.879812 1984 4.881535 1985 4.959437 1986 5.038796 1987 5.093320 1988 5.123569 1989 5.206297 1990 5.340393 1991 5.391461 1992 5.443441 1993 5.514407 1994 5.539374 1995 5.568874 1996 5.599606 1997 5.671590 1998 5.729470 1999 5.790324 2000 5.799377 2001 5.811354 2002 5.886715 2003 5.911153 2004 5.954182 2005 6.002889 2006 6.041774 2007 6.097593 2008 6.121408 2009 6.364192 2010 6.607301 2011 6.637241 2012 6.966995 2013 6.984945 2014 7.098851 2015 18.057790 2016 18.217732 2017 18.253019 2018 18.370665 2019 18.576924 2020 18.743305 2021 18.767908 2022 18.846435 2023 19.509490 2024 25.592271 2025 33.558647 2026 33.598061 2027 33.616063 2028 33.650223 ==> Frozen Core <== ------------------ Range A B ------------------ nbf 2029 2029 nmo 2028 2028 nocc 52 301 nvir 1976 1727 nfocc 14 84 naocc 38 217 navir 1976 1727 nfvir 0 0 ------------------ ==> Unification <== ==> dHF <== E ABC(HF) = -4.8895709615630922E+03 [Eh] E AC(0) = -7.0116965191775091E+02 [Eh] E BC(0) = -4.1883766061075185E+03 [Eh] E A(0) = -7.0116965191775091E+02 [Eh] E B(0) = -4.1883766061075185E+03 [Eh] E AC(HF) = -7.0110844714495295E+02 [Eh] E BC(HF) = -4.1882540965087283E+03 [Eh] E AB(HF) = -4.8895709616649729E+03 [Eh] E A(HF) = -7.0110844714495295E+02 [Eh] E B(HF) = -4.1882540965087283E+03 [Eh] E C = 0.0000000000000000E+00 [Eh] E HF = -2.4703537822460930E-02 [Eh] ==> Electrostatics <== Elst10,r = -0.060802163223 [Eh] ==> Exchange <== Exch10(S^2) = 0.053433879258 [Eh] Exch10 = 0.053567774481 [Eh] ==> Induction <== Ind20,u (A<-B) = -0.011192292971 [Eh] Ind20,u (B<-A) = -0.011469819095 [Eh] Ind20,u = -0.022662112066 [Eh] Exch-Ind20,u (A<-B) = 0.007338779390 [Eh] Exch-Ind20,u (B<-A) = 0.004264822362 [Eh] Exch-Ind20,u = 0.011603601751 [Eh] ==> CPHF Iterations <== Maxiter = 100 Convergence = 1.000E-08 ----------------------------------------- Iter Monomer A Monomer B Time [s] ----------------------------------------- 1 1.888E-01 3.302E-01 347 2 7.844E-02 1.127E-01 694 3 1.852E-02 4.022E-02 1046 4 7.659E-03 1.684E-02 1395 5 2.794E-03 6.439E-03 1746 6 1.667E-03 2.601E-03 2095 7 5.885E-04 8.850E-04 2443 8 2.623E-04 2.704E-04 2790 9 7.061E-05 9.048E-05 3138 10 3.613E-05 2.892E-05 3487 11 1.104E-05 1.128E-05 3837 12 5.373E-06 4.058E-06 4187 13 2.237E-06 1.668E-06 4537 14 8.215E-07 6.334E-07 4885 15 3.080E-07 2.092E-07 5234 16 1.060E-07 8.713E-08 5581 17 2.966E-08 2.758E-08 5928 18 1.262E-08 1.237E-08 6278 19 4.207E-09* 4.259E-09* 6628 ----------------------------------------- Ind20,r (A<-B) = -0.013282001725 [Eh] Ind20,r (B<-A) = -0.013489482180 [Eh] Ind20,r = -0.026771483905 [Eh] Exch-Ind20,r (A<-B) = 0.008802032683 [Eh] Exch-Ind20,r (B<-A) = 0.005628219237 [Eh] Exch-Ind20,r = 0.014430251920 [Eh] ==> F-SAPT Localization (IBO) <== Local Orbitals for Monomer A: ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 1000 @IBO Iter: Metric Gradient @IBO 1: 1.9302731977512830E+00 3.248050E+00 @IBO 2: 2.1819961684780846E+00 1.733639E+00 @IBO 3: 2.2432074667923065E+00 1.125231E+00 @IBO 4: 2.2520025204771459E+00 7.229143E-02 @IBO 5: 2.2520774346057006E+00 5.122752E-03 @IBO 6: 2.2520775637039860E+00 2.089594E-04 @IBO 7: 2.2520775651516174E+00 4.539119E-05 @IBO 8: 2.2520775652238445E+00 1.112789E-05 @IBO 9: 2.2520775652279910E+00 2.779528E-06 @IBO 10: 2.2520775652282370E+00 6.878670E-07 @IBO 11: 2.2520775652282516E+00 1.682743E-07 @IBO 12: 2.2520775652282525E+00 4.081467E-08 @IBO 13: 2.2520775652282525E+00 9.846128E-09 @IBO 14: 2.2520775652282521E+00 2.368037E-09 @IBO 15: 2.2520775652282525E+00 5.686941E-10 @IBO 16: 2.2520775652282521E+00 1.365163E-10 @IBO 17: 2.2520775652282525E+00 3.277816E-11 @IBO 18: 2.2520775652282525E+00 7.874911E-12 @IBO 19: 2.2520775652282521E+00 1.893403E-12 @IBO 20: 2.2520775652282521E+00 4.555740E-13 IBO Localizer 2 converged. Local Orbitals for Monomer B: ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 1000 @IBO Iter: Metric Gradient @IBO 1: 2.9640718548673526E+00 6.086275E+00 @IBO 2: 3.2923983549330336E+00 7.018262E+00 @IBO 3: 3.4649358239146624E+00 2.769132E+00 @IBO 4: 3.4898485274210946E+00 3.832643E-01 @IBO 5: 3.4905408101810305E+00 1.084002E-02 @IBO 6: 3.4905412998585996E+00 2.756834E-04 @IBO 7: 3.4905413001251300E+00 1.234969E-05 @IBO 8: 3.4905413001256869E+00 7.241527E-07 @IBO 9: 3.4905413001256895E+00 4.713896E-08 @IBO 10: 3.4905413001256891E+00 3.216609E-09 @IBO 11: 3.4905413001256895E+00 2.241803E-10 @IBO 12: 3.4905413001256900E+00 1.578260E-11 @IBO 13: 3.4905413001256904E+00 1.116564E-12 @IBO 14: 3.4905413001256904E+00 7.905105E-14 IBO Localizer 2 converged. ==> F-SAPT Electrostatics <== DFHelper Memory: AOs need 276.347 GiB; user supplied 33.528 GiB. Turning off in-core AOs. ==> DFHelper <== NBF: 2029 NAux: 8961 Schwarz Cutoff: 1E-12 Mask sparsity (%): 39 DFH Avail. Memory [GiB]: 33.528 OpenMP threads: 8 Algorithm: DIRECT_iaQ AO Core: False MO Core: False Hold Metric: False Metric Power: -0.500 Fitting Condition: 1E-12 Q Shell Max: 7 Elst10,r = -0.060801666898 [Eh] ==> F-SAPT Exchange <== Exch10(S^2) = 0.053432993741 [Eh] Scaling F-SAPT Exch10(S^2) by 1.003E+00 to match Exch10 ==> F-SAPT Induction <== Ind20,u (A<-B) = -0.011192303735 [Eh] Ind20,u (B<-A) = -0.011469820365 [Eh] Ind20,u = -0.022662124101 [Eh] Exch-Ind20,u (A<-B) = 0.007338769507 [Eh] Exch-Ind20,u (B<-A) = 0.004264822005 [Eh] Exch-Ind20,u = 0.011603591512 [Eh] Scaling for delta HF = 1.416E+00 Scaling for response (A<-B) = 1.163E+00 Scaling for response (B<-A) = 1.091E+00 Scaling for total (A<-B) = 1.646E+00 Scaling for total (B<-A) = 1.544E+00 ==> F-SAPT Dispersion <== DFHelper Memory: AOs need 219.412 GiB; user supplied 33.348 GiB. Turning off in-core AOs. ==> DFHelper <== NBF: 2029 NAux: 7112 Schwarz Cutoff: 1E-12 Mask sparsity (%): 39 DFH Avail. Memory [GiB]: 33.348 OpenMP threads: 8 Algorithm: DIRECT_iaQ AO Core: False MO Core: False Hold Metric: False Metric Power: -0.500 Fitting Condition: 1E-12 Q Shell Max: 7 Disp20 = -0.059348479063 [Eh] Exch-Disp20 = 0.004670626009 [Eh] ==> F-SAPT Output <== F-SAPT Data Filepath = fsapt/ ==> Results <== SAPT Results -------------------------------------------------------------------------------------------------------- Electrostatics -60.80216322 [mEh] -38.15393345 [kcal/mol] -159.63605755 [kJ/mol] Elst10,r -60.80216322 [mEh] -38.15393345 [kcal/mol] -159.63605755 [kJ/mol] Exchange 53.56777448 [mEh] 33.61428598 [kcal/mol] 140.64217252 [kJ/mol] Exch10 53.56777448 [mEh] 33.61428598 [kcal/mol] 140.64217252 [kJ/mol] Exch10(S^2) 53.43387926 [mEh] 33.53026546 [kcal/mol] 140.29063066 [kJ/mol] Induction -17.46914908 [mEh] -10.96205655 [kcal/mol] -45.86524459 [kJ/mol] Ind20,r -26.77148390 [mEh] -16.79935978 [kcal/mol] -70.28852131 [kJ/mol] Exch-Ind20,r 14.43025192 [mEh] 9.05511979 [kcal/mol] 37.88662120 [kJ/mol] delta HF,r (2) -5.12791710 [mEh] -3.21781656 [kcal/mol] -13.46334448 [kJ/mol] Induction (A<-B) -6.34144526 [mEh] -3.97931698 [kcal/mol] -16.64946224 [kJ/mol] Induction (B<-A) -11.12770382 [mEh] -6.98273957 [kcal/mol] -29.21578236 [kJ/mol] Dispersion -54.67785305 [mEh] -34.31087080 [kcal/mol] -143.55668342 [kJ/mol] Disp20 -59.34847906 [mEh] -37.24173287 [kcal/mol] -155.81941031 [kJ/mol] Exch-Disp20 4.67062601 [mEh] 2.93086207 [kcal/mol] 12.26272690 [kJ/mol] Total HF -24.70353782 [mEh] -15.50170402 [kcal/mol] -64.85912962 [kJ/mol] Total SAPT0 -79.38139088 [mEh] -49.81257482 [kcal/mol] -208.41581303 [kJ/mol] -------------------------------------------------------------------------------------------------------- Han Solo: This is *not* gonna work. Luke Skywalker: Why didn't you say so before? Han Solo: I *did* say so before. Psi4 stopped on: Saturday, 04 November 2023 04:23AM Psi4 wall time for execution: 9:35:31.30 *** Psi4 exiting successfully. Buy a developer a beer!