----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Friday, 12 June 2020 02:59AM Process ID: 30971 Host: c04n11-ib PSIDATADIR: /gpfsdata1/chem/mfang/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 16 ==> Input File <== -------------------------------------------------------------------------- memory 40 GB molecule dimer { 0 1 N 0.00900000 -0.00800000 -3.91400000 N 0.01000000 0.00000000 4.93600000 C 1.22900000 0.69000000 -4.31400000 H 1.04900000 1.76300000 -4.18300000 H 1.48200000 0.54000000 -5.37900000 C 0.00300000 -1.41400000 -4.31100000 H 1.02200000 -1.79500000 -4.17700000 H -0.25100000 -1.56100000 -5.37600000 C -1.20600000 0.69900000 -4.31300000 H -2.04500000 0.00800000 -4.17900000 H -1.20500000 0.99100000 -5.37800000 C -1.38800000 -0.13800000 5.34200000 H -1.86300000 0.83900000 5.20400000 H -1.50400000 -0.40300000 6.40800000 C 0.83000000 -1.14200000 5.34100000 H 0.22200000 -2.04200000 5.20300000 H 1.11800000 -1.11000000 6.40700000 C 0.59000000 1.28100000 5.33900000 H 1.67400000 1.20400000 5.20000000 H 0.41900000 1.51500000 6.40500000 C -2.04500000 -1.33100000 3.14100000 H1 -1.50400000 -0.80600000 2.36500000 C 2.38800000 -0.15500000 -2.15600000 H1 1.59300000 -0.29400000 -1.43600000 C -1.31100000 -1.99000000 -2.15300000 H1 -1.03200000 -1.23100000 -1.43400000 C -1.05000000 2.12900000 -2.15700000 H1 -0.53100000 1.51000000 -1.43700000 C 2.19000000 -1.11500000 3.13900000 H1 1.46400000 -0.91400000 2.36300000 C -0.11600000 2.44300000 3.13700000 H1 0.07100000 1.71200000 2.36200000 C -1.38600000 4.14000000 -0.68800000 C -1.60400000 5.51600000 -0.74800000 C -1.08200000 3.50800000 0.51900000 C -1.54600000 6.27400000 0.42200000 H -1.82200000 5.97100000 -1.70400000 C -0.96800000 4.29500000 1.66800000 H1 -0.93800000 2.43300000 0.56100000 C -1.19400000 5.67200000 1.63100000 H -1.09400000 6.26400000 2.53000000 C -2.88900000 -3.27900000 -0.68200000 C -2.48900000 -2.70100000 0.52400000 C -3.97800000 -4.14700000 -0.74300000 C -3.23100000 -2.99000000 1.67400000 H1 -1.62600000 -2.04500000 0.56600000 C -4.66700000 -4.47000000 0.42700000 H -4.26600000 -4.56000000 -1.69900000 C -4.31700000 -3.86600000 1.63600000 H -4.88400000 -4.06900000 2.53400000 C 4.29700000 -0.86900000 -0.68500000 C 3.59700000 -0.81300000 0.52100000 C 5.59600000 -1.37000000 -0.74500000 C 4.22100000 -1.30400000 1.67200000 H1 2.59500000 -0.39900000 0.56300000 C 6.22300000 -1.79700000 0.42700000 H 6.09900000 -1.41100000 -1.70000000 C 5.52600000 -1.79800000 1.63500000 H 5.98800000 -2.18100000 2.53500000 N 3.70100000 -0.39100000 -1.88000000 N -2.17400000 -3.00600000 -1.87600000 N -1.50300000 3.38400000 -1.88200000 N 4.47700000 -0.11900000 -2.97000000 N -2.32800000 -3.81600000 -2.96500000 N -2.12800000 3.91800000 -2.97200000 N 3.67900000 0.27200000 -3.92300000 N -1.58900000 -3.32400000 -3.91900000 N -2.06900000 3.03100000 -3.92400000 N 3.52000000 -1.30000000 2.90500000 N -2.87600000 -2.38600000 2.90600000 N -0.61900000 3.68800000 2.90100000 N 4.18900000 -1.51700000 4.07600000 N -3.40200000 -2.85200000 4.07700000 N -0.76200000 4.37700000 4.07200000 N 3.30900000 -1.47300000 5.03500000 N -2.92200000 -2.11300000 5.03500000 N -0.36000000 3.59400000 5.03100000 C 2.06900000 -1.23400000 4.50600000 C -2.08900000 -1.16400000 4.50700000 C 0.05000000 2.39900000 4.50400000 C 2.39000000 0.26800000 -3.46700000 C -0.94400000 -2.20600000 -3.46300000 C -1.42000000 1.91700000 -3.46700000 C 7.61600000 -2.37500000 0.41300000 O 7.81700000 -3.44800000 0.98400000 N 8.60100000 -1.69500000 -0.26000000 C -1.74600000 7.76900000 0.40800000 O -0.91700000 8.48200000 0.97500000 N -2.83300000 8.27700000 -0.26000000 C -5.87200000 -5.37600000 0.41300000 O -6.89900000 -5.00300000 0.98300000 N -5.78500000 -6.57200000 -0.25600000 C -2.94800000 9.74000000 -0.42800000 C -3.13800000 10.49500000 0.89900000 C -1.78700000 10.32100000 -1.25100000 H -3.85800000 9.89100000 -1.01700000 C -3.33700000 11.99500000 0.64200000 H -2.25500000 10.33100000 1.52200000 H -3.99900000 10.08000000 1.43500000 C -1.99200000 11.82200000 -1.49300000 H -0.85200000 10.15200000 -0.71100000 H -1.71900000 9.78200000 -2.20400000 C -2.17700000 12.58200000 -0.17300000 H -3.44100000 12.52600000 1.59700000 H -4.27800000 12.15300000 0.09200000 H -1.14100000 12.22900000 -2.05300000 H -2.88200000 11.97500000 -2.12200000 H -2.34700000 13.64800000 -0.36700000 H -1.25100000 12.50900000 0.41600000 C 9.92400000 -2.33300000 -0.42500000 C 10.67400000 -2.54100000 0.90200000 C 9.84200000 -3.63200000 -1.24100000 H 10.51200000 -1.62500000 -1.01900000 C 12.07100000 -3.12300000 0.64600000 H 10.08900000 -3.21900000 1.52900000 H 10.74800000 -1.58500000 1.43300000 C 11.24200000 -4.21100000 -1.48200000 H 9.22700000 -4.35400000 -0.69700000 H 9.34100000 -3.42500000 -2.19500000 C 11.99400000 -4.42500000 -0.16200000 H 12.58400000 -3.29400000 1.60000000 H 12.67800000 -2.39100000 0.09100000 H 11.16600000 -5.15500000 -2.03700000 H 11.82100000 -3.52200000 -2.11600000 H 13.00200000 -4.81400000 -0.35600000 H 11.46800000 -5.18600000 0.43200000 C 8.46900000 -0.29500000 -0.70200000 C 9.43700000 0.65300000 0.02600000 C 8.58900000 -0.14200000 -2.22700000 H 7.46600000 0.02500000 -0.42200000 C 9.17200000 2.10700000 -0.39400000 H 10.47700000 0.39200000 -0.21000000 H 9.31300000 0.53400000 1.10900000 C 8.32500000 1.31000000 -2.64700000 H 9.59500000 -0.44100000 -2.55300000 H 7.88100000 -0.81300000 -2.72500000 C 9.26300000 2.28000000 -1.91600000 H 9.87900000 2.77600000 0.11200000 H 8.16700000 2.39900000 -0.05700000 H 8.43900000 1.41100000 -3.73200000 H 7.27900000 1.55800000 -2.42100000 H 9.03000000 3.31600000 -2.19300000 H 10.29800000 2.09200000 -2.23800000 C -7.00500000 -7.38700000 -0.42500000 C -7.57100000 -7.92800000 0.89900000 C -8.08000000 -6.65800000 -1.24700000 H -6.69200000 -8.25300000 -1.01800000 C -8.78100000 -8.83600000 0.63800000 H -7.86100000 -7.08000000 1.52500000 H -6.78700000 -8.47700000 1.43300000 C -9.28900000 -7.57100000 -1.49200000 H -8.39200000 -5.76100000 -0.70400000 H -7.64300000 -6.33200000 -2.19900000 C -9.86100000 -8.10900000 -0.17400000 H -9.19300000 -9.19100000 1.59100000 H -8.45700000 -9.73100000 0.08500000 H -10.06000000 -7.02700000 -2.05100000 H -8.98500000 -8.42000000 -2.12400000 H -10.70700000 -8.77900000 -0.37100000 H -10.25100000 -7.26900000 0.41800000 C -4.51000000 -7.17100000 -0.69100000 C -4.19000000 -8.48500000 0.04100000 C -4.43200000 -7.35500000 -2.21500000 H -3.72600000 -6.46900000 -0.40700000 C -2.80000000 -8.99600000 -0.37100000 H -4.94200000 -9.24900000 -0.19800000 H -4.23500000 -8.31700000 1.12300000 C -3.04400000 -7.86400000 -2.62600000 H -5.19800000 -8.07100000 -2.54200000 H -4.65000000 -6.40600000 -2.71600000 C -2.68900000 -9.16400000 -1.89200000 H -2.58500000 -9.94400000 0.13700000 H -2.04000000 -8.27900000 -0.03000000 H -3.00900000 -8.01500000 -3.71200000 H -2.30100000 -7.08900000 -2.39800000 H -1.67700000 -9.49000000 -2.16300000 H -3.37500000 -9.96100000 -2.21600000 C -3.97900000 7.45700000 -0.69300000 C -5.28200000 7.82200000 0.04000000 C -4.17900000 7.47600000 -2.21700000 H -3.75000000 6.43100000 -0.40800000 C -6.40700000 6.85900000 -0.36800000 H -5.58000000 8.85100000 -0.20100000 H -5.11100000 7.78100000 1.12200000 C -5.30500000 6.51600000 -2.62500000 H -4.42700000 8.49500000 -2.54600000 H -3.24600000 7.19900000 -2.71800000 C -6.61100000 6.84300000 -1.88900000 H -7.33800000 7.13600000 0.14100000 H -6.15300000 5.84600000 -0.02700000 H -5.45500000 6.55900000 -3.71100000 H -4.99200000 5.48800000 -2.39700000 H -7.39100000 6.12000000 -2.15900000 H -6.97100000 7.83100000 -2.21400000 -- -1 1 Cl 0.01000000 -0.00400000 0.50100000 } basis { assign DZ assign H 6-31G(d) assign C 6-31G(d) assign N 6-31G(d) assign O 6-31G(d) assign Cl jun-cc-pvtz assign H1 jun-cc-pvtz } energy('sapt0') -------------------------------------------------------------------------- Memory set to 37.253 GiB by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS5D6BB23E Role: ORBITAL Keyword: BASIS atoms 1-2, 60-77, 86, 89, 92 entry N line 128 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 111 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 44 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 36 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz.gbs atoms 85, 88, 91 entry O line 145 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 195 entry CL line 944 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 38146 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 0.008642450737 -0.008020702543 -3.944555581878 14.003074004430 N 0.009642450737 -0.000020702543 4.905444418122 14.003074004430 C 1.228642450737 0.689979297457 -4.344555581878 12.000000000000 H 1.048642450737 1.762979297457 -4.213555581878 1.007825032230 H 1.481642450737 0.539979297457 -5.409555581878 1.007825032230 C 0.002642450737 -1.414020702543 -4.341555581878 12.000000000000 H 1.021642450737 -1.795020702543 -4.207555581878 1.007825032230 H -0.251357549263 -1.561020702543 -5.406555581878 1.007825032230 C -1.206357549263 0.698979297457 -4.343555581878 12.000000000000 H -2.045357549263 0.007979297457 -4.209555581878 1.007825032230 H -1.205357549263 0.990979297457 -5.408555581878 1.007825032230 C -1.388357549263 -0.138020702543 5.311444418122 12.000000000000 H -1.863357549263 0.838979297457 5.173444418122 1.007825032230 H -1.504357549263 -0.403020702543 6.377444418122 1.007825032230 C 0.829642450737 -1.142020702543 5.310444418122 12.000000000000 H 0.221642450737 -2.042020702543 5.172444418122 1.007825032230 H 1.117642450737 -1.110020702543 6.376444418122 1.007825032230 C 0.589642450737 1.280979297457 5.308444418122 12.000000000000 H 1.673642450737 1.203979297457 5.169444418122 1.007825032230 H 0.418642450737 1.514979297457 6.374444418122 1.007825032230 C -2.045357549263 -1.331020702543 3.110444418122 12.000000000000 H -1.504357549263 -0.806020702543 2.334444418122 1.007825032230 C 2.387642450737 -0.155020702543 -2.186555581878 12.000000000000 H 1.592642450737 -0.294020702543 -1.466555581878 1.007825032230 C -1.311357549263 -1.990020702543 -2.183555581878 12.000000000000 H -1.032357549263 -1.231020702543 -1.464555581878 1.007825032230 C -1.050357549263 2.128979297457 -2.187555581878 12.000000000000 H -0.531357549263 1.509979297457 -1.467555581878 1.007825032230 C 2.189642450737 -1.115020702543 3.108444418122 12.000000000000 H 1.463642450737 -0.914020702543 2.332444418122 1.007825032230 C -0.116357549263 2.442979297457 3.106444418122 12.000000000000 H 0.070642450737 1.711979297457 2.331444418122 1.007825032230 C -1.386357549263 4.139979297457 -0.718555581878 12.000000000000 C -1.604357549263 5.515979297457 -0.778555581878 12.000000000000 C -1.082357549263 3.507979297457 0.488444418122 12.000000000000 C -1.546357549263 6.273979297457 0.391444418122 12.000000000000 H -1.822357549263 5.970979297457 -1.734555581878 1.007825032230 C -0.968357549263 4.294979297457 1.637444418122 12.000000000000 H -0.938357549263 2.432979297457 0.530444418122 1.007825032230 C -1.194357549263 5.671979297457 1.600444418122 12.000000000000 H -1.094357549263 6.263979297457 2.499444418122 1.007825032230 C -2.889357549263 -3.279020702543 -0.712555581878 12.000000000000 C -2.489357549263 -2.701020702543 0.493444418122 12.000000000000 C -3.978357549263 -4.147020702543 -0.773555581878 12.000000000000 C -3.231357549263 -2.990020702543 1.643444418122 12.000000000000 H -1.626357549263 -2.045020702543 0.535444418122 1.007825032230 C -4.667357549263 -4.470020702543 0.396444418122 12.000000000000 H -4.266357549263 -4.560020702543 -1.729555581878 1.007825032230 C -4.317357549263 -3.866020702543 1.605444418122 12.000000000000 H -4.884357549263 -4.069020702543 2.503444418122 1.007825032230 C 4.296642450737 -0.869020702543 -0.715555581878 12.000000000000 C 3.596642450737 -0.813020702543 0.490444418122 12.000000000000 C 5.595642450737 -1.370020702543 -0.775555581878 12.000000000000 C 4.220642450737 -1.304020702543 1.641444418122 12.000000000000 H 2.594642450737 -0.399020702543 0.532444418122 1.007825032230 C 6.222642450737 -1.797020702543 0.396444418122 12.000000000000 H 6.098642450737 -1.411020702543 -1.730555581878 1.007825032230 C 5.525642450737 -1.798020702543 1.604444418122 12.000000000000 H 5.987642450737 -2.181020702543 2.504444418122 1.007825032230 N 3.700642450737 -0.391020702543 -1.910555581878 14.003074004430 N -2.174357549263 -3.006020702543 -1.906555581878 14.003074004430 N -1.503357549263 3.383979297457 -1.912555581878 14.003074004430 N 4.476642450737 -0.119020702543 -3.000555581878 14.003074004430 N -2.328357549263 -3.816020702543 -2.995555581878 14.003074004430 N -2.128357549263 3.917979297457 -3.002555581878 14.003074004430 N 3.678642450737 0.271979297457 -3.953555581878 14.003074004430 N -1.589357549263 -3.324020702543 -3.949555581878 14.003074004430 N -2.069357549263 3.030979297457 -3.954555581878 14.003074004430 N 3.519642450737 -1.300020702543 2.874444418122 14.003074004430 N -2.876357549263 -2.386020702543 2.875444418122 14.003074004430 N -0.619357549263 3.687979297457 2.870444418122 14.003074004430 N 4.188642450737 -1.517020702543 4.045444418122 14.003074004430 N -3.402357549263 -2.852020702543 4.046444418122 14.003074004430 N -0.762357549263 4.376979297457 4.041444418122 14.003074004430 N 3.308642450737 -1.473020702543 5.004444418122 14.003074004430 N -2.922357549263 -2.113020702543 5.004444418122 14.003074004430 N -0.360357549263 3.593979297457 5.000444418122 14.003074004430 C 2.068642450737 -1.234020702543 4.475444418122 12.000000000000 C -2.089357549263 -1.164020702543 4.476444418122 12.000000000000 C 0.049642450737 2.398979297457 4.473444418122 12.000000000000 C 2.389642450737 0.267979297457 -3.497555581878 12.000000000000 C -0.944357549263 -2.206020702543 -3.493555581878 12.000000000000 C -1.420357549263 1.916979297457 -3.497555581878 12.000000000000 C 7.615642450737 -2.375020702543 0.382444418122 12.000000000000 O 7.816642450737 -3.448020702543 0.953444418122 15.994914619570 N 8.600642450737 -1.695020702543 -0.290555581878 14.003074004430 C -1.746357549263 7.768979297457 0.377444418122 12.000000000000 O -0.917357549263 8.481979297457 0.944444418122 15.994914619570 N -2.833357549263 8.276979297457 -0.290555581878 14.003074004430 C -5.872357549263 -5.376020702543 0.382444418122 12.000000000000 O -6.899357549263 -5.003020702543 0.952444418122 15.994914619570 N -5.785357549263 -6.572020702543 -0.286555581878 14.003074004430 C -2.948357549263 9.739979297457 -0.458555581878 12.000000000000 C -3.138357549263 10.494979297457 0.868444418122 12.000000000000 C -1.787357549263 10.320979297457 -1.281555581878 12.000000000000 H -3.858357549263 9.890979297457 -1.047555581878 1.007825032230 C -3.337357549263 11.994979297457 0.611444418122 12.000000000000 H -2.255357549263 10.330979297457 1.491444418122 1.007825032230 H -3.999357549263 10.079979297457 1.404444418122 1.007825032230 C -1.992357549263 11.821979297457 -1.523555581878 12.000000000000 H -0.852357549263 10.151979297457 -0.741555581878 1.007825032230 H -1.719357549263 9.781979297457 -2.234555581878 1.007825032230 C -2.177357549263 12.581979297457 -0.203555581878 12.000000000000 H -3.441357549263 12.525979297457 1.566444418122 1.007825032230 H -4.278357549263 12.152979297457 0.061444418122 1.007825032230 H -1.141357549263 12.228979297457 -2.083555581878 1.007825032230 H -2.882357549263 11.974979297457 -2.152555581878 1.007825032230 H -2.347357549263 13.647979297457 -0.397555581878 1.007825032230 H -1.251357549263 12.508979297457 0.385444418122 1.007825032230 C 9.923642450737 -2.333020702543 -0.455555581878 12.000000000000 C 10.673642450737 -2.541020702543 0.871444418122 12.000000000000 C 9.841642450737 -3.632020702543 -1.271555581878 12.000000000000 H 10.511642450737 -1.625020702543 -1.049555581878 1.007825032230 C 12.070642450737 -3.123020702543 0.615444418122 12.000000000000 H 10.088642450737 -3.219020702543 1.498444418122 1.007825032230 H 10.747642450737 -1.585020702543 1.402444418122 1.007825032230 C 11.241642450737 -4.211020702543 -1.512555581878 12.000000000000 H 9.226642450737 -4.354020702543 -0.727555581878 1.007825032230 H 9.340642450737 -3.425020702543 -2.225555581878 1.007825032230 C 11.993642450737 -4.425020702543 -0.192555581878 12.000000000000 H 12.583642450737 -3.294020702543 1.569444418122 1.007825032230 H 12.677642450737 -2.391020702543 0.060444418122 1.007825032230 H 11.165642450737 -5.155020702543 -2.067555581878 1.007825032230 H 11.820642450737 -3.522020702543 -2.146555581878 1.007825032230 H 13.001642450737 -4.814020702543 -0.386555581878 1.007825032230 H 11.467642450737 -5.186020702543 0.401444418122 1.007825032230 C 8.468642450737 -0.295020702543 -0.732555581878 12.000000000000 C 9.436642450737 0.652979297457 -0.004555581878 12.000000000000 C 8.588642450737 -0.142020702543 -2.257555581878 12.000000000000 H 7.465642450737 0.024979297457 -0.452555581878 1.007825032230 C 9.171642450737 2.106979297457 -0.424555581878 12.000000000000 H 10.476642450737 0.391979297457 -0.240555581878 1.007825032230 H 9.312642450737 0.533979297457 1.078444418122 1.007825032230 C 8.324642450737 1.309979297457 -2.677555581878 12.000000000000 H 9.594642450737 -0.441020702543 -2.583555581878 1.007825032230 H 7.880642450737 -0.813020702543 -2.755555581878 1.007825032230 C 9.262642450737 2.279979297457 -1.946555581878 12.000000000000 H 9.878642450737 2.775979297457 0.081444418122 1.007825032230 H 8.166642450737 2.398979297457 -0.087555581878 1.007825032230 H 8.438642450737 1.410979297457 -3.762555581878 1.007825032230 H 7.278642450737 1.557979297457 -2.451555581878 1.007825032230 H 9.029642450737 3.315979297457 -2.223555581878 1.007825032230 H 10.297642450737 2.091979297457 -2.268555581878 1.007825032230 C -7.005357549263 -7.387020702543 -0.455555581878 12.000000000000 C -7.571357549263 -7.928020702543 0.868444418122 12.000000000000 C -8.080357549263 -6.658020702543 -1.277555581878 12.000000000000 H -6.692357549263 -8.253020702543 -1.048555581878 1.007825032230 C -8.781357549263 -8.836020702543 0.607444418122 12.000000000000 H -7.861357549263 -7.080020702543 1.494444418122 1.007825032230 H -6.787357549263 -8.477020702543 1.402444418122 1.007825032230 C -9.289357549263 -7.571020702543 -1.522555581878 12.000000000000 H -8.392357549263 -5.761020702543 -0.734555581878 1.007825032230 H -7.643357549263 -6.332020702543 -2.229555581878 1.007825032230 C -9.861357549263 -8.109020702543 -0.204555581878 12.000000000000 H -9.193357549263 -9.191020702543 1.560444418122 1.007825032230 H -8.457357549263 -9.731020702543 0.054444418122 1.007825032230 H -10.060357549263 -7.027020702543 -2.081555581878 1.007825032230 H -8.985357549263 -8.420020702543 -2.154555581878 1.007825032230 H -10.707357549263 -8.779020702543 -0.401555581878 1.007825032230 H -10.251357549263 -7.269020702543 0.387444418122 1.007825032230 C -4.510357549263 -7.171020702543 -0.721555581878 12.000000000000 C -4.190357549263 -8.485020702543 0.010444418122 12.000000000000 C -4.432357549263 -7.355020702543 -2.245555581878 12.000000000000 H -3.726357549263 -6.469020702543 -0.437555581878 1.007825032230 C -2.800357549263 -8.996020702543 -0.401555581878 12.000000000000 H -4.942357549263 -9.249020702543 -0.228555581878 1.007825032230 H -4.235357549263 -8.317020702543 1.092444418122 1.007825032230 C -3.044357549263 -7.864020702543 -2.656555581878 12.000000000000 H -5.198357549263 -8.071020702543 -2.572555581878 1.007825032230 H -4.650357549263 -6.406020702543 -2.746555581878 1.007825032230 C -2.689357549263 -9.164020702543 -1.922555581878 12.000000000000 H -2.585357549263 -9.944020702543 0.106444418122 1.007825032230 H -2.040357549263 -8.279020702543 -0.060555581878 1.007825032230 H -3.009357549263 -8.015020702543 -3.742555581878 1.007825032230 H -2.301357549263 -7.089020702543 -2.428555581878 1.007825032230 H -1.677357549263 -9.490020702543 -2.193555581878 1.007825032230 H -3.375357549263 -9.961020702543 -2.246555581878 1.007825032230 C -3.979357549263 7.456979297457 -0.723555581878 12.000000000000 C -5.282357549263 7.821979297457 0.009444418122 12.000000000000 C -4.179357549263 7.475979297457 -2.247555581878 12.000000000000 H -3.750357549263 6.430979297457 -0.438555581878 1.007825032230 C -6.407357549263 6.858979297457 -0.398555581878 12.000000000000 H -5.580357549263 8.850979297457 -0.231555581878 1.007825032230 H -5.111357549263 7.780979297457 1.091444418122 1.007825032230 C -5.305357549263 6.515979297457 -2.655555581878 12.000000000000 H -4.427357549263 8.494979297457 -2.576555581878 1.007825032230 H -3.246357549263 7.198979297457 -2.748555581878 1.007825032230 C -6.611357549263 6.842979297457 -1.919555581878 12.000000000000 H -7.338357549263 7.135979297457 0.110444418122 1.007825032230 H -6.153357549263 5.845979297457 -0.057555581878 1.007825032230 H -5.455357549263 6.558979297457 -3.741555581878 1.007825032230 H -4.992357549263 5.487979297457 -2.427555581878 1.007825032230 H -7.391357549263 6.119979297457 -2.189555581878 1.007825032230 H -6.971357549263 7.830979297457 -2.244555581878 1.007825032230 CL 0.009642450737 -0.004020702543 0.470444418122 34.968852682000 Running in c1 symmetry. Rotational constants: A = 0.00037 B = 0.00037 C = 0.00023 [cm^-1] Rotational constants: A = 11.09706 B = 11.03407 C = 6.87152 [MHz] Nuclear repulsion = 20117.861402126382018 Charge = -1 Multiplicity = 1 Electrons = 746 Nalpha = 373 Nbeta = 373 ==> 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: ANONYMOUS5D6BB23E Blend: 6-31G(D) + JUN-CC-PVTZ Number of shells: 843 Number of basis function: 1751 Number of Cartesian functions: 1867 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS5D6BB23E AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 60-77, 86, 89, 92 entry N line 171 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 121 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 51 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 70 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-jkfit.gbs atoms 85, 88, 91 entry O line 221 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 195 entry CL line 788 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1751 1751 0 0 0 0 ------------------------------------------------------- Total 1751 1751 373 373 373 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 28610 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS5D6BB23E AUX) Blend: CC-PVDZ-JKFIT + JUN-CC-PVTZ-JKFIT Number of shells: 3311 Number of basis function: 9409 Number of Cartesian functions: 10761 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.3903624076E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -4827.49842879964217 -4.82750e+03 0.00000e+00 @DF-RHF iter 1: -4828.76898195605827 -1.27055e+00 9.63139e-04 DIIS @DF-RHF iter 2: -4830.16466607208440 -1.39568e+00 5.55028e-04 DIIS @DF-RHF iter 3: -4830.55167320449800 -3.87007e-01 1.55098e-04 DIIS @DF-RHF iter 4: -4830.59463336937733 -4.29602e-02 5.57269e-05 DIIS @DF-RHF iter 5: -4830.59991546525544 -5.28210e-03 1.17941e-05 DIIS @DF-RHF iter 6: -4830.60039070459425 -4.75239e-04 6.67135e-06 DIIS @DF-RHF iter 7: -4830.60053824289025 -1.47538e-04 3.16035e-06 DIIS @DF-RHF iter 8: -4830.60058653166016 -4.82888e-05 1.32729e-06 DIIS @DF-RHF iter 9: -4830.60059574440402 -9.21274e-06 4.69354e-07 DIIS @DF-RHF iter 10: -4830.60059662333606 -8.78932e-07 1.55816e-07 DIIS @DF-RHF iter 11: -4830.60059671910494 -9.57689e-08 7.58398e-08 DIIS @DF-RHF iter 12: -4830.60059674201784 -2.29129e-08 3.38624e-08 DIIS @DF-RHF iter 13: -4830.60059674953754 -7.51970e-09 1.63988e-08 DIIS @DF-RHF iter 14: -4830.60059675134198 -1.80444e-09 7.84949e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -104.654626 2A -20.465774 3A -20.465703 4A -20.465668 5A -15.608313 6A -15.608305 7A -15.608188 8A -15.602958 9A -15.602800 10A -15.602764 11A -15.582136 12A -15.582117 13A -15.582094 14A -15.574774 15A -15.574658 16A -15.574638 17A -15.541975 18A -15.541818 19A -15.541737 20A -15.535269 21A -15.535174 22A -15.535030 23A -15.532450 24A -15.532428 25A -15.532312 26A -15.506224 27A -15.496299 28A -11.301741 29A -11.301686 30A -11.301675 31A -11.247955 32A -11.247869 33A -11.247864 34A -11.246636 35A -11.246567 36A -11.246502 37A -11.215030 38A -11.214991 39A -11.214984 40A -11.214885 41A -11.214776 42A -11.214702 43A -11.210373 44A -11.210307 45A -11.210181 46A -11.209471 47A -11.209433 48A -11.209313 49A -11.204594 50A -11.204522 51A -11.204468 52A -11.203069 53A -11.203036 54A -11.202918 55A -11.196314 56A -11.196282 57A -11.196193 58A -11.194843 59A -11.194830 60A -11.194805 61A -11.194318 62A -11.194302 63A -11.194265 64A -11.192458 65A -11.192417 66A -11.192394 67A -11.188803 68A -11.188802 69A -11.188747 70A -11.187711 71A -11.187605 72A -11.187549 73A -11.173774 74A -11.173709 75A -11.173657 76A -11.173084 77A -11.173052 78A -11.172896 79A -11.171118 80A -11.171068 81A -11.171039 82A -11.170090 83A -11.170077 84A -11.170011 85A -11.169435 86A -11.169415 87A -11.169333 88A -11.169275 89A -11.169195 90A -11.169182 91A -11.168169 92A -11.168162 93A -11.168113 94A -11.167224 95A -11.167218 96A -11.167059 97A -11.159457 98A -11.159289 99A -11.159251 100A -11.157925 101A -11.157856 102A -11.157750 103A -10.381632 104A -7.847659 105A -7.847659 106A -7.847657 107A -1.374587 108A -1.374406 109A -1.374108 110A -1.368037 111A -1.367755 112A -1.367690 113A -1.319543 114A -1.319390 115A -1.319164 116A -1.192992 117A -1.191644 118A -1.191556 119A -1.191201 120A -1.184348 121A -1.182463 122A -1.182387 123A -1.175573 124A -1.165537 125A -1.165436 126A -1.161533 127A -1.092960 128A -1.092845 129A -1.092651 130A -1.069915 131A -1.069883 132A -1.069784 133A -1.053621 134A -1.053614 135A -1.053510 136A -1.037636 137A -1.037536 138A -1.030979 139A -1.030897 140A -1.018904 141A -1.011803 142A -0.991657 143A -0.991618 144A -0.991565 145A -0.977063 146A -0.976953 147A -0.969959 148A -0.960065 149A -0.960030 150A -0.959977 151A -0.959212 152A -0.959130 153A -0.959024 154A -0.952657 155A -0.952590 156A -0.952558 157A -0.936198 158A -0.936098 159A -0.935951 160A -0.913094 161A -0.913062 162A -0.907685 163A -0.900866 164A -0.900820 165A -0.848567 166A -0.842313 167A -0.841612 168A -0.841566 169A -0.834027 170A -0.833930 171A -0.819486 172A -0.812733 173A -0.812694 174A -0.806511 175A -0.793314 176A -0.793246 177A -0.793222 178A -0.792413 179A -0.792366 180A -0.792284 181A -0.783679 182A -0.780169 183A -0.780107 184A -0.780060 185A -0.773586 186A -0.773525 187A -0.771353 188A -0.753708 189A -0.753589 190A -0.734746 191A -0.734737 192A -0.729339 193A -0.721274 194A -0.721193 195A -0.721006 196A -0.717502 197A -0.713640 198A -0.713484 199A -0.713417 200A -0.712659 201A -0.711982 202A -0.711951 203A -0.700656 204A -0.696207 205A -0.696145 206A -0.659867 207A -0.659812 208A -0.659417 209A -0.641452 210A -0.640553 211A -0.640422 212A -0.633649 213A -0.631749 214A -0.631701 215A -0.627740 216A -0.627693 217A -0.627059 218A -0.613559 219A -0.612400 220A -0.612341 221A -0.602977 222A -0.602934 223A -0.600213 224A -0.600176 225A -0.600102 226A -0.588241 227A -0.588219 228A -0.587682 229A -0.584951 230A -0.584908 231A -0.584171 232A -0.581101 233A -0.577367 234A -0.577335 235A -0.575020 236A -0.571088 237A -0.571072 238A -0.570945 239A -0.568205 240A -0.568164 241A -0.564932 242A -0.562887 243A -0.562826 244A -0.558957 245A -0.558924 246A -0.558851 247A -0.554311 248A -0.553665 249A -0.553616 250A -0.553192 251A -0.552459 252A -0.552409 253A -0.551953 254A -0.548271 255A -0.548182 256A -0.545859 257A -0.545348 258A -0.545311 259A -0.542607 260A -0.542066 261A -0.542034 262A -0.537486 263A -0.528368 264A -0.528291 265A -0.528252 266A -0.516423 267A -0.516338 268A -0.516029 269A -0.507019 270A -0.506976 271A -0.503013 272A -0.499860 273A -0.499770 274A -0.493736 275A -0.491010 276A -0.490950 277A -0.489205 278A -0.486370 279A -0.486097 280A -0.486029 281A -0.484546 282A -0.484483 283A -0.482681 284A -0.482014 285A -0.482006 286A -0.479224 287A -0.476787 288A -0.476715 289A -0.476569 290A -0.476497 291A -0.476442 292A -0.472657 293A -0.472583 294A -0.470119 295A -0.467213 296A -0.467164 297A -0.466606 298A -0.463610 299A -0.463553 300A -0.455744 301A -0.454401 302A -0.454339 303A -0.446367 304A -0.441731 305A -0.441689 306A -0.441311 307A -0.439758 308A -0.439642 309A -0.438972 310A -0.437870 311A -0.437746 312A -0.437658 313A -0.436548 314A -0.435702 315A -0.435635 316A -0.430222 317A -0.430190 318A -0.429768 319A -0.429116 320A -0.429075 321A -0.418162 322A -0.418066 323A -0.418043 324A -0.407229 325A -0.407128 326A -0.407040 327A -0.403403 328A -0.403356 329A -0.403336 330A -0.396859 331A -0.396769 332A -0.396726 333A -0.392695 334A -0.386925 335A -0.386876 336A -0.386398 337A -0.385960 338A -0.385896 339A -0.380790 340A -0.380768 341A -0.380602 342A -0.377916 343A -0.377018 344A -0.376971 345A -0.369504 346A -0.368601 347A -0.368448 348A -0.364650 349A -0.363391 350A -0.363376 351A -0.346236 352A -0.345611 353A -0.345588 354A -0.316796 355A -0.314999 356A -0.314738 357A -0.314736 358A -0.308900 359A -0.305173 360A -0.305153 361A -0.305022 362A -0.291118 363A -0.288698 364A -0.288684 365A -0.282850 366A -0.282836 367A -0.282644 368A -0.276309 369A -0.269375 370A -0.269287 371A -0.254171 372A -0.247615 373A -0.247506 Virtual: 374A 0.142689 375A 0.142824 376A 0.149718 377A 0.149966 378A 0.150028 379A 0.153113 380A 0.195603 381A 0.195732 382A 0.209818 383A 0.229569 384A 0.229648 385A 0.250957 386A 0.252558 387A 0.253581 388A 0.253658 389A 0.257692 390A 0.257795 391A 0.257879 392A 0.260322 393A 0.264736 394A 0.273241 395A 0.273313 396A 0.273793 397A 0.278516 398A 0.278579 399A 0.278654 400A 0.281418 401A 0.282816 402A 0.282875 403A 0.288059 404A 0.288069 405A 0.288116 406A 0.298398 407A 0.298455 408A 0.300420 409A 0.301288 410A 0.301323 411A 0.305119 412A 0.308407 413A 0.308451 414A 0.308733 415A 0.321672 416A 0.321750 417A 0.321811 418A 0.325825 419A 0.332033 420A 0.332395 421A 0.332434 422A 0.333463 423A 0.339550 424A 0.339583 425A 0.339646 426A 0.342813 427A 0.342843 428A 0.344591 429A 0.344802 430A 0.344891 431A 0.348637 432A 0.348937 433A 0.348956 434A 0.354119 435A 0.354158 436A 0.356648 437A 0.357384 438A 0.357456 439A 0.359245 440A 0.359275 441A 0.360211 442A 0.363048 443A 0.363093 444A 0.363478 445A 0.367101 446A 0.367163 447A 0.368386 448A 0.370096 449A 0.370220 450A 0.370257 451A 0.371454 452A 0.371738 453A 0.371786 454A 0.374858 455A 0.374908 456A 0.374975 457A 0.376489 458A 0.379121 459A 0.379152 460A 0.383558 461A 0.383666 462A 0.383738 463A 0.387345 464A 0.387403 465A 0.392764 466A 0.394315 467A 0.394340 468A 0.394410 469A 0.395402 470A 0.395447 471A 0.398709 472A 0.399070 473A 0.399180 474A 0.401125 475A 0.401132 476A 0.403802 477A 0.405511 478A 0.405598 479A 0.405809 480A 0.411198 481A 0.411345 482A 0.411525 483A 0.415097 484A 0.415531 485A 0.415692 486A 0.420182 487A 0.420239 488A 0.421375 489A 0.427463 490A 0.428198 491A 0.428240 492A 0.430022 493A 0.430408 494A 0.430546 495A 0.430579 496A 0.431055 497A 0.431113 498A 0.432437 499A 0.435179 500A 0.435304 501A 0.439205 502A 0.439318 503A 0.444567 504A 0.447775 505A 0.448310 506A 0.448332 507A 0.455206 508A 0.456671 509A 0.456792 510A 0.461263 511A 0.461275 512A 0.461364 513A 0.465363 514A 0.468552 515A 0.468683 516A 0.468863 517A 0.471727 518A 0.471799 519A 0.472728 520A 0.473094 521A 0.473200 522A 0.474568 523A 0.474650 524A 0.482166 525A 0.484939 526A 0.484971 527A 0.487561 528A 0.491694 529A 0.491793 530A 0.493291 531A 0.493975 532A 0.494004 533A 0.498599 534A 0.499443 535A 0.499496 536A 0.501909 537A 0.503453 538A 0.503490 539A 0.503643 540A 0.505556 541A 0.505613 542A 0.511718 543A 0.511742 544A 0.513110 545A 0.517061 546A 0.518238 547A 0.518286 548A 0.520554 549A 0.520639 550A 0.521971 551A 0.523560 552A 0.523663 553A 0.525631 554A 0.527340 555A 0.527409 556A 0.530825 557A 0.530926 558A 0.531107 559A 0.534551 560A 0.534618 561A 0.537866 562A 0.546446 563A 0.546522 564A 0.546906 565A 0.549719 566A 0.549733 567A 0.550103 568A 0.554369 569A 0.554440 570A 0.559661 571A 0.563067 572A 0.563236 573A 0.566710 574A 0.567818 575A 0.574276 576A 0.574337 577A 0.578970 578A 0.580140 579A 0.580294 580A 0.580333 581A 0.593600 582A 0.593630 583A 0.602019 584A 0.602162 585A 0.607938 586A 0.609006 587A 0.618257 588A 0.618393 589A 0.628831 590A 0.629001 591A 0.632098 592A 0.636634 593A 0.639971 594A 0.640095 595A 0.646420 596A 0.660067 597A 0.660977 598A 0.661139 599A 0.679300 600A 0.680119 601A 0.680197 602A 0.684907 603A 0.694882 604A 0.694895 605A 0.705591 606A 0.705696 607A 0.717510 608A 0.721431 609A 0.728179 610A 0.728312 611A 0.734594 612A 0.742724 613A 0.742787 614A 0.742891 615A 0.746228 616A 0.746363 617A 0.751023 618A 0.751765 619A 0.751787 620A 0.754342 621A 0.763270 622A 0.763319 623A 0.763618 624A 0.764834 625A 0.764851 626A 0.776167 627A 0.776241 628A 0.777041 629A 0.780769 630A 0.780782 631A 0.781913 632A 0.785053 633A 0.785154 634A 0.785780 635A 0.786736 636A 0.786771 637A 0.786951 638A 0.789944 639A 0.790005 640A 0.792315 641A 0.795426 642A 0.795523 643A 0.797093 644A 0.801718 645A 0.801832 646A 0.806436 647A 0.806523 648A 0.806869 649A 0.810856 650A 0.810965 651A 0.811719 652A 0.812987 653A 0.814834 654A 0.814922 655A 0.817878 656A 0.817889 657A 0.819921 658A 0.820639 659A 0.820772 660A 0.820840 661A 0.823979 662A 0.823991 663A 0.825130 664A 0.830897 665A 0.831222 666A 0.831293 667A 0.840678 668A 0.840707 669A 0.841030 670A 0.842837 671A 0.849961 672A 0.850027 673A 0.860537 674A 0.862452 675A 0.862526 676A 0.865648 677A 0.867454 678A 0.867528 679A 0.868739 680A 0.878340 681A 0.878376 682A 0.881162 683A 0.882178 684A 0.882319 685A 0.887670 686A 0.887755 687A 0.889376 688A 0.891874 689A 0.891974 690A 0.899442 691A 0.899503 692A 0.900833 693A 0.904313 694A 0.905833 695A 0.906020 696A 0.907476 697A 0.911612 698A 0.911688 699A 0.912916 700A 0.916505 701A 0.916520 702A 0.918887 703A 0.925025 704A 0.928356 705A 0.928402 706A 0.929952 707A 0.933362 708A 0.933593 709A 0.933626 710A 0.937510 711A 0.937559 712A 0.940791 713A 0.942745 714A 0.946260 715A 0.946307 716A 0.950623 717A 0.952187 718A 0.952351 719A 0.954325 720A 0.954373 721A 0.956027 722A 0.959210 723A 0.959237 724A 0.960062 725A 0.963307 726A 0.963389 727A 0.967623 728A 0.967694 729A 0.967818 730A 0.968406 731A 0.972679 732A 0.973775 733A 0.973785 734A 0.976701 735A 0.981697 736A 0.981763 737A 0.983975 738A 0.985021 739A 0.985118 740A 0.986219 741A 0.987908 742A 0.988021 743A 0.990099 744A 0.991299 745A 0.991370 746A 0.991632 747A 0.995383 748A 0.996085 749A 0.996121 750A 1.000729 751A 1.000860 752A 1.000970 753A 1.009608 754A 1.009679 755A 1.010442 756A 1.013939 757A 1.013959 758A 1.015433 759A 1.016137 760A 1.020029 761A 1.020172 762A 1.025102 763A 1.025217 764A 1.026570 765A 1.032091 766A 1.032264 767A 1.032918 768A 1.035016 769A 1.035152 770A 1.035817 771A 1.036624 772A 1.036710 773A 1.039422 774A 1.039472 775A 1.046508 776A 1.046966 777A 1.047270 778A 1.047337 779A 1.048730 780A 1.048799 781A 1.049181 782A 1.054753 783A 1.055068 784A 1.055140 785A 1.056721 786A 1.058556 787A 1.061597 788A 1.061637 789A 1.068188 790A 1.068333 791A 1.071038 792A 1.071150 793A 1.072318 794A 1.081078 795A 1.082732 796A 1.082887 797A 1.084212 798A 1.088075 799A 1.088218 800A 1.090876 801A 1.092263 802A 1.092296 803A 1.095240 804A 1.095489 805A 1.095612 806A 1.100421 807A 1.101387 808A 1.105185 809A 1.105189 810A 1.106857 811A 1.112492 812A 1.112507 813A 1.115050 814A 1.123936 815A 1.123979 816A 1.124264 817A 1.127331 818A 1.127405 819A 1.128370 820A 1.130414 821A 1.130477 822A 1.131533 823A 1.133520 824A 1.133583 825A 1.137967 826A 1.139076 827A 1.139178 828A 1.148598 829A 1.148723 830A 1.149368 831A 1.150920 832A 1.154799 833A 1.155740 834A 1.155902 835A 1.159248 836A 1.159322 837A 1.160086 838A 1.160819 839A 1.164957 840A 1.165101 841A 1.167468 842A 1.168790 843A 1.168898 844A 1.174583 845A 1.174667 846A 1.175594 847A 1.176477 848A 1.180157 849A 1.180240 850A 1.180279 851A 1.181826 852A 1.181869 853A 1.184353 854A 1.191056 855A 1.191215 856A 1.192454 857A 1.193073 858A 1.193093 859A 1.194715 860A 1.194847 861A 1.196009 862A 1.196959 863A 1.198431 864A 1.198514 865A 1.200699 866A 1.200741 867A 1.200778 868A 1.204800 869A 1.205255 870A 1.205346 871A 1.205529 872A 1.206565 873A 1.206629 874A 1.209999 875A 1.210069 876A 1.211064 877A 1.211873 878A 1.211932 879A 1.214158 880A 1.216323 881A 1.216429 882A 1.218103 883A 1.218704 884A 1.218810 885A 1.218850 886A 1.220259 887A 1.220282 888A 1.223588 889A 1.224845 890A 1.225041 891A 1.229642 892A 1.229817 893A 1.230006 894A 1.234067 895A 1.234150 896A 1.234208 897A 1.236166 898A 1.236630 899A 1.236802 900A 1.239695 901A 1.239801 902A 1.242444 903A 1.242525 904A 1.242813 905A 1.243222 906A 1.249970 907A 1.250038 908A 1.253637 909A 1.253794 910A 1.254004 911A 1.255285 912A 1.259172 913A 1.259233 914A 1.259419 915A 1.261880 916A 1.262002 917A 1.262295 918A 1.263697 919A 1.263858 920A 1.266745 921A 1.271227 922A 1.271270 923A 1.273976 924A 1.279734 925A 1.281927 926A 1.282032 927A 1.283708 928A 1.283788 929A 1.286893 930A 1.289154 931A 1.289308 932A 1.291058 933A 1.291101 934A 1.291767 935A 1.294598 936A 1.294654 937A 1.294724 938A 1.298482 939A 1.298553 940A 1.300392 941A 1.302902 942A 1.303492 943A 1.303653 944A 1.307040 945A 1.307354 946A 1.311683 947A 1.312273 948A 1.312612 949A 1.313510 950A 1.316862 951A 1.317011 952A 1.318816 953A 1.326070 954A 1.327010 955A 1.327138 956A 1.330058 957A 1.330181 958A 1.332369 959A 1.337978 960A 1.338188 961A 1.342498 962A 1.343672 963A 1.352737 964A 1.352804 965A 1.357176 966A 1.358925 967A 1.359097 968A 1.364704 969A 1.364842 970A 1.370182 971A 1.370226 972A 1.371972 973A 1.376749 974A 1.376961 975A 1.377075 976A 1.382634 977A 1.382755 978A 1.384168 979A 1.385231 980A 1.387895 981A 1.389275 982A 1.389407 983A 1.396096 984A 1.396226 985A 1.403832 986A 1.404047 987A 1.404427 988A 1.408386 989A 1.408468 990A 1.409430 991A 1.421184 992A 1.421328 993A 1.424265 994A 1.424845 995A 1.424934 996A 1.427184 997A 1.438239 998A 1.438940 999A 1.439011 1000A 1.451585 1001A 1.451716 1002A 1.460168 1003A 1.461192 1004A 1.466966 1005A 1.467184 1006A 1.470959 1007A 1.471046 1008A 1.471115 1009A 1.474117 1010A 1.474210 1011A 1.481748 1012A 1.492514 1013A 1.493810 1014A 1.493998 1015A 1.495973 1016A 1.496093 1017A 1.499369 1018A 1.503657 1019A 1.503829 1020A 1.505664 1021A 1.509944 1022A 1.518584 1023A 1.518673 1024A 1.519351 1025A 1.523125 1026A 1.524498 1027A 1.524854 1028A 1.525445 1029A 1.531558 1030A 1.531866 1031A 1.532233 1032A 1.539130 1033A 1.539334 1034A 1.547927 1035A 1.548073 1036A 1.556785 1037A 1.564069 1038A 1.564134 1039A 1.568097 1040A 1.572638 1041A 1.572791 1042A 1.574777 1043A 1.575007 1044A 1.575710 1045A 1.581755 1046A 1.582956 1047A 1.583096 1048A 1.587336 1049A 1.589192 1050A 1.591307 1051A 1.591452 1052A 1.595107 1053A 1.599183 1054A 1.603308 1055A 1.603515 1056A 1.618018 1057A 1.618058 1058A 1.625300 1059A 1.630760 1060A 1.630880 1061A 1.634398 1062A 1.638690 1063A 1.638961 1064A 1.644196 1065A 1.644258 1066A 1.652848 1067A 1.666011 1068A 1.666065 1069A 1.669377 1070A 1.676732 1071A 1.682518 1072A 1.682583 1073A 1.683080 1074A 1.683159 1075A 1.685019 1076A 1.688374 1077A 1.688628 1078A 1.688746 1079A 1.690087 1080A 1.691714 1081A 1.691765 1082A 1.696631 1083A 1.701584 1084A 1.701646 1085A 1.703820 1086A 1.708368 1087A 1.708384 1088A 1.712241 1089A 1.712290 1090A 1.715893 1091A 1.720178 1092A 1.720411 1093A 1.720540 1094A 1.729881 1095A 1.729963 1096A 1.730675 1097A 1.738994 1098A 1.740126 1099A 1.740166 1100A 1.742217 1101A 1.744454 1102A 1.744627 1103A 1.754066 1104A 1.755974 1105A 1.756099 1106A 1.761650 1107A 1.761727 1108A 1.765292 1109A 1.774215 1110A 1.777843 1111A 1.777988 1112A 1.780189 1113A 1.789166 1114A 1.789329 1115A 1.794807 1116A 1.794909 1117A 1.797824 1118A 1.801032 1119A 1.808251 1120A 1.808510 1121A 1.812104 1122A 1.814964 1123A 1.815206 1124A 1.820491 1125A 1.824679 1126A 1.824793 1127A 1.827727 1128A 1.829774 1129A 1.829918 1130A 1.832522 1131A 1.851582 1132A 1.851673 1133A 1.853009 1134A 1.859127 1135A 1.859260 1136A 1.860348 1137A 1.868418 1138A 1.868886 1139A 1.880969 1140A 1.881218 1141A 1.881428 1142A 1.891306 1143A 1.897290 1144A 1.897461 1145A 1.899133 1146A 1.904748 1147A 1.905002 1148A 1.905623 1149A 1.912507 1150A 1.912565 1151A 1.923726 1152A 1.926282 1153A 1.927745 1154A 1.927997 1155A 1.942832 1156A 1.949567 1157A 1.952024 1158A 1.953033 1159A 1.953255 1160A 1.955227 1161A 1.955346 1162A 1.967764 1163A 1.967828 1164A 1.969931 1165A 1.973948 1166A 1.974075 1167A 1.974276 1168A 1.984945 1169A 1.985053 1170A 1.991747 1171A 1.994712 1172A 1.994834 1173A 1.999329 1174A 1.999437 1175A 1.999689 1176A 2.009781 1177A 2.010340 1178A 2.011936 1179A 2.030878 1180A 2.032450 1181A 2.032597 1182A 2.035775 1183A 2.037505 1184A 2.037962 1185A 2.049896 1186A 2.050115 1187A 2.051530 1188A 2.055627 1189A 2.058157 1190A 2.058316 1191A 2.059979 1192A 2.060112 1193A 2.060723 1194A 2.063299 1195A 2.063566 1196A 2.065005 1197A 2.072299 1198A 2.078022 1199A 2.078175 1200A 2.080506 1201A 2.086649 1202A 2.086785 1203A 2.087706 1204A 2.093179 1205A 2.093294 1206A 2.100196 1207A 2.100335 1208A 2.101135 1209A 2.107221 1210A 2.107393 1211A 2.110876 1212A 2.119528 1213A 2.119637 1214A 2.123658 1215A 2.134468 1216A 2.134643 1217A 2.137025 1218A 2.146524 1219A 2.151668 1220A 2.151736 1221A 2.157092 1222A 2.157155 1223A 2.158938 1224A 2.165429 1225A 2.165538 1226A 2.165836 1227A 2.175625 1228A 2.175808 1229A 2.182016 1230A 2.182148 1231A 2.182230 1232A 2.184376 1233A 2.191769 1234A 2.191936 1235A 2.200744 1236A 2.203611 1237A 2.203650 1238A 2.204864 1239A 2.210858 1240A 2.212395 1241A 2.212523 1242A 2.217122 1243A 2.217283 1244A 2.220427 1245A 2.225643 1246A 2.225735 1247A 2.225843 1248A 2.232868 1249A 2.233853 1250A 2.233966 1251A 2.235339 1252A 2.235406 1253A 2.237906 1254A 2.245483 1255A 2.246799 1256A 2.247350 1257A 2.247439 1258A 2.250402 1259A 2.252376 1260A 2.252567 1261A 2.257104 1262A 2.258343 1263A 2.258521 1264A 2.264362 1265A 2.264673 1266A 2.264846 1267A 2.267412 1268A 2.267553 1269A 2.268042 1270A 2.270963 1271A 2.271136 1272A 2.274229 1273A 2.276621 1274A 2.276746 1275A 2.283538 1276A 2.284022 1277A 2.284115 1278A 2.287912 1279A 2.288419 1280A 2.288641 1281A 2.289864 1282A 2.290494 1283A 2.290555 1284A 2.295467 1285A 2.300998 1286A 2.301171 1287A 2.307128 1288A 2.307187 1289A 2.310585 1290A 2.313508 1291A 2.313558 1292A 2.316650 1293A 2.327489 1294A 2.327583 1295A 2.328616 1296A 2.338139 1297A 2.338316 1298A 2.339370 1299A 2.345706 1300A 2.345947 1301A 2.349084 1302A 2.349495 1303A 2.349629 1304A 2.366142 1305A 2.366533 1306A 2.366685 1307A 2.371437 1308A 2.372612 1309A 2.372692 1310A 2.377525 1311A 2.378273 1312A 2.378469 1313A 2.380765 1314A 2.383605 1315A 2.383621 1316A 2.383927 1317A 2.388232 1318A 2.388408 1319A 2.391517 1320A 2.393409 1321A 2.393423 1322A 2.394819 1323A 2.396914 1324A 2.396985 1325A 2.400751 1326A 2.408807 1327A 2.408965 1328A 2.409282 1329A 2.413709 1330A 2.413835 1331A 2.416799 1332A 2.416856 1333A 2.417690 1334A 2.431468 1335A 2.434005 1336A 2.434108 1337A 2.437304 1338A 2.446592 1339A 2.446760 1340A 2.449096 1341A 2.453004 1342A 2.453224 1343A 2.457827 1344A 2.463161 1345A 2.463296 1346A 2.463416 1347A 2.465187 1348A 2.467210 1349A 2.467331 1350A 2.470326 1351A 2.470491 1352A 2.471812 1353A 2.472185 1354A 2.472333 1355A 2.485385 1356A 2.485452 1357A 2.486077 1358A 2.494899 1359A 2.494957 1360A 2.496925 1361A 2.499895 1362A 2.500085 1363A 2.504602 1364A 2.505784 1365A 2.505836 1366A 2.509621 1367A 2.517970 1368A 2.518031 1369A 2.521655 1370A 2.526145 1371A 2.526203 1372A 2.527677 1373A 2.531173 1374A 2.531533 1375A 2.531581 1376A 2.533714 1377A 2.539161 1378A 2.539382 1379A 2.551134 1380A 2.556779 1381A 2.556822 1382A 2.559533 1383A 2.561736 1384A 2.561906 1385A 2.566084 1386A 2.566129 1387A 2.566305 1388A 2.569148 1389A 2.573062 1390A 2.578534 1391A 2.578649 1392A 2.579244 1393A 2.586116 1394A 2.586219 1395A 2.589946 1396A 2.598884 1397A 2.598997 1398A 2.599577 1399A 2.600318 1400A 2.600478 1401A 2.601823 1402A 2.603539 1403A 2.603758 1404A 2.606628 1405A 2.608943 1406A 2.609034 1407A 2.610989 1408A 2.611048 1409A 2.613513 1410A 2.616922 1411A 2.618588 1412A 2.618697 1413A 2.619292 1414A 2.633608 1415A 2.633775 1416A 2.640086 1417A 2.643929 1418A 2.644064 1419A 2.660864 1420A 2.661087 1421A 2.663957 1422A 2.665457 1423A 2.665609 1424A 2.667500 1425A 2.672020 1426A 2.672176 1427A 2.677668 1428A 2.678075 1429A 2.678158 1430A 2.679182 1431A 2.681146 1432A 2.686817 1433A 2.686924 1434A 2.692640 1435A 2.698459 1436A 2.698674 1437A 2.701662 1438A 2.703799 1439A 2.703909 1440A 2.711977 1441A 2.715161 1442A 2.715408 1443A 2.716674 1444A 2.724152 1445A 2.724322 1446A 2.725093 1447A 2.725617 1448A 2.725773 1449A 2.736846 1450A 2.737025 1451A 2.737190 1452A 2.740635 1453A 2.742732 1454A 2.745090 1455A 2.745434 1456A 2.753794 1457A 2.753856 1458A 2.754219 1459A 2.758094 1460A 2.759366 1461A 2.759542 1462A 2.762825 1463A 2.762948 1464A 2.763085 1465A 2.767406 1466A 2.770423 1467A 2.770597 1468A 2.770855 1469A 2.785396 1470A 2.785445 1471A 2.785565 1472A 2.786299 1473A 2.786499 1474A 2.793268 1475A 2.793416 1476A 2.794193 1477A 2.794693 1478A 2.794790 1479A 2.795967 1480A 2.801190 1481A 2.801282 1482A 2.811615 1483A 2.811764 1484A 2.812371 1485A 2.817369 1486A 2.822150 1487A 2.822256 1488A 2.823394 1489A 2.830486 1490A 2.833969 1491A 2.834083 1492A 2.840538 1493A 2.840614 1494A 2.845375 1495A 2.846975 1496A 2.847010 1497A 2.849939 1498A 2.854914 1499A 2.856415 1500A 2.856467 1501A 2.857338 1502A 2.861682 1503A 2.861880 1504A 2.874504 1505A 2.874621 1506A 2.877188 1507A 2.878724 1508A 2.878915 1509A 2.894357 1510A 2.894621 1511A 2.896538 1512A 2.903833 1513A 2.904129 1514A 2.914414 1515A 2.918111 1516A 2.920078 1517A 2.920419 1518A 2.930387 1519A 2.939838 1520A 2.941915 1521A 2.941941 1522A 2.953702 1523A 2.958896 1524A 2.959117 1525A 2.964779 1526A 2.966120 1527A 2.966147 1528A 2.973708 1529A 2.975835 1530A 2.976011 1531A 2.984680 1532A 2.984823 1533A 2.990384 1534A 2.991332 1535A 2.991434 1536A 2.993077 1537A 2.997630 1538A 2.998032 1539A 2.998474 1540A 3.002610 1541A 3.002669 1542A 3.005840 1543A 3.011396 1544A 3.013321 1545A 3.013425 1546A 3.017288 1547A 3.017569 1548A 3.017620 1549A 3.024800 1550A 3.027060 1551A 3.027154 1552A 3.036040 1553A 3.036103 1554A 3.037491 1555A 3.041775 1556A 3.041915 1557A 3.043168 1558A 3.046236 1559A 3.047054 1560A 3.047291 1561A 3.049276 1562A 3.050052 1563A 3.050138 1564A 3.056490 1565A 3.057089 1566A 3.057348 1567A 3.061070 1568A 3.061250 1569A 3.065243 1570A 3.066287 1571A 3.066482 1572A 3.069867 1573A 3.097530 1574A 3.097575 1575A 3.104425 1576A 3.104533 1577A 3.105190 1578A 3.105639 1579A 3.118557 1580A 3.118744 1581A 3.120459 1582A 3.132488 1583A 3.132513 1584A 3.133170 1585A 3.135666 1586A 3.135712 1587A 3.136945 1588A 3.141765 1589A 3.141825 1590A 3.151049 1591A 3.153039 1592A 3.153183 1593A 3.160197 1594A 3.160305 1595A 3.161552 1596A 3.164136 1597A 3.164160 1598A 3.168408 1599A 3.185199 1600A 3.186401 1601A 3.186562 1602A 3.194277 1603A 3.203156 1604A 3.211978 1605A 3.212127 1606A 3.222770 1607A 3.226020 1608A 3.226111 1609A 3.236323 1610A 3.243885 1611A 3.245428 1612A 3.245526 1613A 3.252229 1614A 3.253450 1615A 3.253638 1616A 3.260124 1617A 3.260351 1618A 3.264228 1619A 3.265031 1620A 3.265147 1621A 3.271677 1622A 3.274800 1623A 3.274902 1624A 3.287250 1625A 3.287569 1626A 3.287763 1627A 3.289657 1628A 3.289896 1629A 3.309040 1630A 3.309447 1631A 3.331859 1632A 3.345176 1633A 3.345329 1634A 3.351256 1635A 3.365931 1636A 3.366288 1637A 3.370315 1638A 3.370407 1639A 3.398842 1640A 3.401463 1641A 3.418042 1642A 3.444596 1643A 3.444910 1644A 3.453397 1645A 3.453728 1646A 3.457170 1647A 3.466728 1648A 3.467064 1649A 3.467318 1650A 3.476584 1651A 3.476731 1652A 3.486897 1653A 3.494315 1654A 3.494477 1655A 3.511003 1656A 3.516900 1657A 3.517028 1658A 3.555626 1659A 3.561988 1660A 3.562577 1661A 3.576638 1662A 3.580145 1663A 3.580218 1664A 3.614506 1665A 3.614679 1666A 3.617425 1667A 3.619035 1668A 3.619123 1669A 3.622579 1670A 3.629003 1671A 3.631693 1672A 3.631745 1673A 3.641355 1674A 3.645639 1675A 3.645734 1676A 3.649608 1677A 3.651087 1678A 3.651156 1679A 3.670107 1680A 3.670334 1681A 3.672390 1682A 3.684432 1683A 3.684443 1684A 3.692279 1685A 3.699962 1686A 3.700097 1687A 3.708677 1688A 3.750245 1689A 3.750559 1690A 3.759833 1691A 3.766147 1692A 3.771258 1693A 3.771294 1694A 3.956754 1695A 3.957285 1696A 3.957780 1697A 4.148380 1698A 4.183041 1699A 4.183730 1700A 4.189465 1701A 4.202099 1702A 4.207388 1703A 4.207635 1704A 4.222556 1705A 4.222736 1706A 4.235022 1707A 4.240407 1708A 4.240635 1709A 4.265984 1710A 4.270416 1711A 4.270656 1712A 4.279572 1713A 4.279854 1714A 4.280898 1715A 4.327147 1716A 4.340468 1717A 4.341139 1718A 4.484098 1719A 4.484333 1720A 4.524080 1721A 4.566639 1722A 4.573652 1723A 4.573925 1724A 4.595752 1725A 4.596060 1726A 4.603718 1727A 4.603947 1728A 4.604102 1729A 4.614827 1730A 4.713040 1731A 4.713602 1732A 4.719045 1733A 4.793329 1734A 4.872511 1735A 4.872767 1736A 4.892234 1737A 4.892462 1738A 4.922771 1739A 4.922836 1740A 4.981335 1741A 5.040425 1742A 5.394492 1743A 5.410387 1744A 5.411596 1745A 5.419103 1746A 5.422771 1747A 5.423631 1748A 5.434332 1749A 5.435337 1750A 5.441923 1751A 6.150113 Final Occupation by Irrep: A DOCC [ 373 ] @DF-RHF Final Energy: -4830.60059675134198 => Energetics <= Nuclear Repulsion Energy = 20117.8614021263820177 One-Electron Energy = -46754.9248080133620533 Two-Electron Energy = 21806.4628091356389632 Total Energy = -4830.6005967513410724 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.5204 Y: 0.0124 Z: -43.0516 Electronic Dipole Moment: [e a0] X: 0.5026 Y: -0.0274 Z: 39.9735 Dipole Moment: [e a0] X: -0.0177 Y: -0.0149 Z: -3.0780 Total: 3.0781 Dipole Moment: [D] X: -0.0451 Y: -0.0380 Z: -7.8236 Total: 7.8238 *** tstop() called on c04n11-ib at Fri Jun 12 03:24:41 2020 Module time: user time = 17827.73 seconds = 297.13 minutes system time = 587.35 seconds = 9.79 minutes total time = 1492 seconds = 24.87 minutes Total time: user time = 17827.73 seconds = 297.13 minutes system time = 587.35 seconds = 9.79 minutes total time = 1492 seconds = 24.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS5D6BB23E Role: ORBITAL Keyword: BASIS atoms 1-2, 60-77, 86, 89, 92 entry N line 128 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 111 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 44 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 36 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz.gbs atoms 85, 88, 91 entry O line 145 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 195 entry CL line 944 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 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 0.008642450737 -0.008020702543 -3.944555581878 14.003074004430 N 0.009642450737 -0.000020702543 4.905444418122 14.003074004430 C 1.228642450737 0.689979297457 -4.344555581878 12.000000000000 H 1.048642450737 1.762979297457 -4.213555581878 1.007825032230 H 1.481642450737 0.539979297457 -5.409555581878 1.007825032230 C 0.002642450737 -1.414020702543 -4.341555581878 12.000000000000 H 1.021642450737 -1.795020702543 -4.207555581878 1.007825032230 H -0.251357549263 -1.561020702543 -5.406555581878 1.007825032230 C -1.206357549263 0.698979297457 -4.343555581878 12.000000000000 H -2.045357549263 0.007979297457 -4.209555581878 1.007825032230 H -1.205357549263 0.990979297457 -5.408555581878 1.007825032230 C -1.388357549263 -0.138020702543 5.311444418122 12.000000000000 H -1.863357549263 0.838979297457 5.173444418122 1.007825032230 H -1.504357549263 -0.403020702543 6.377444418122 1.007825032230 C 0.829642450737 -1.142020702543 5.310444418122 12.000000000000 H 0.221642450737 -2.042020702543 5.172444418122 1.007825032230 H 1.117642450737 -1.110020702543 6.376444418122 1.007825032230 C 0.589642450737 1.280979297457 5.308444418122 12.000000000000 H 1.673642450737 1.203979297457 5.169444418122 1.007825032230 H 0.418642450737 1.514979297457 6.374444418122 1.007825032230 C -2.045357549263 -1.331020702543 3.110444418122 12.000000000000 H -1.504357549263 -0.806020702543 2.334444418122 1.007825032230 C 2.387642450737 -0.155020702543 -2.186555581878 12.000000000000 H 1.592642450737 -0.294020702543 -1.466555581878 1.007825032230 C -1.311357549263 -1.990020702543 -2.183555581878 12.000000000000 H -1.032357549263 -1.231020702543 -1.464555581878 1.007825032230 C -1.050357549263 2.128979297457 -2.187555581878 12.000000000000 H -0.531357549263 1.509979297457 -1.467555581878 1.007825032230 C 2.189642450737 -1.115020702543 3.108444418122 12.000000000000 H 1.463642450737 -0.914020702543 2.332444418122 1.007825032230 C -0.116357549263 2.442979297457 3.106444418122 12.000000000000 H 0.070642450737 1.711979297457 2.331444418122 1.007825032230 C -1.386357549263 4.139979297457 -0.718555581878 12.000000000000 C -1.604357549263 5.515979297457 -0.778555581878 12.000000000000 C -1.082357549263 3.507979297457 0.488444418122 12.000000000000 C -1.546357549263 6.273979297457 0.391444418122 12.000000000000 H -1.822357549263 5.970979297457 -1.734555581878 1.007825032230 C -0.968357549263 4.294979297457 1.637444418122 12.000000000000 H -0.938357549263 2.432979297457 0.530444418122 1.007825032230 C -1.194357549263 5.671979297457 1.600444418122 12.000000000000 H -1.094357549263 6.263979297457 2.499444418122 1.007825032230 C -2.889357549263 -3.279020702543 -0.712555581878 12.000000000000 C -2.489357549263 -2.701020702543 0.493444418122 12.000000000000 C -3.978357549263 -4.147020702543 -0.773555581878 12.000000000000 C -3.231357549263 -2.990020702543 1.643444418122 12.000000000000 H -1.626357549263 -2.045020702543 0.535444418122 1.007825032230 C -4.667357549263 -4.470020702543 0.396444418122 12.000000000000 H -4.266357549263 -4.560020702543 -1.729555581878 1.007825032230 C -4.317357549263 -3.866020702543 1.605444418122 12.000000000000 H -4.884357549263 -4.069020702543 2.503444418122 1.007825032230 C 4.296642450737 -0.869020702543 -0.715555581878 12.000000000000 C 3.596642450737 -0.813020702543 0.490444418122 12.000000000000 C 5.595642450737 -1.370020702543 -0.775555581878 12.000000000000 C 4.220642450737 -1.304020702543 1.641444418122 12.000000000000 H 2.594642450737 -0.399020702543 0.532444418122 1.007825032230 C 6.222642450737 -1.797020702543 0.396444418122 12.000000000000 H 6.098642450737 -1.411020702543 -1.730555581878 1.007825032230 C 5.525642450737 -1.798020702543 1.604444418122 12.000000000000 H 5.987642450737 -2.181020702543 2.504444418122 1.007825032230 N 3.700642450737 -0.391020702543 -1.910555581878 14.003074004430 N -2.174357549263 -3.006020702543 -1.906555581878 14.003074004430 N -1.503357549263 3.383979297457 -1.912555581878 14.003074004430 N 4.476642450737 -0.119020702543 -3.000555581878 14.003074004430 N -2.328357549263 -3.816020702543 -2.995555581878 14.003074004430 N -2.128357549263 3.917979297457 -3.002555581878 14.003074004430 N 3.678642450737 0.271979297457 -3.953555581878 14.003074004430 N -1.589357549263 -3.324020702543 -3.949555581878 14.003074004430 N -2.069357549263 3.030979297457 -3.954555581878 14.003074004430 N 3.519642450737 -1.300020702543 2.874444418122 14.003074004430 N -2.876357549263 -2.386020702543 2.875444418122 14.003074004430 N -0.619357549263 3.687979297457 2.870444418122 14.003074004430 N 4.188642450737 -1.517020702543 4.045444418122 14.003074004430 N -3.402357549263 -2.852020702543 4.046444418122 14.003074004430 N -0.762357549263 4.376979297457 4.041444418122 14.003074004430 N 3.308642450737 -1.473020702543 5.004444418122 14.003074004430 N -2.922357549263 -2.113020702543 5.004444418122 14.003074004430 N -0.360357549263 3.593979297457 5.000444418122 14.003074004430 C 2.068642450737 -1.234020702543 4.475444418122 12.000000000000 C -2.089357549263 -1.164020702543 4.476444418122 12.000000000000 C 0.049642450737 2.398979297457 4.473444418122 12.000000000000 C 2.389642450737 0.267979297457 -3.497555581878 12.000000000000 C -0.944357549263 -2.206020702543 -3.493555581878 12.000000000000 C -1.420357549263 1.916979297457 -3.497555581878 12.000000000000 C 7.615642450737 -2.375020702543 0.382444418122 12.000000000000 O 7.816642450737 -3.448020702543 0.953444418122 15.994914619570 N 8.600642450737 -1.695020702543 -0.290555581878 14.003074004430 C -1.746357549263 7.768979297457 0.377444418122 12.000000000000 O -0.917357549263 8.481979297457 0.944444418122 15.994914619570 N -2.833357549263 8.276979297457 -0.290555581878 14.003074004430 C -5.872357549263 -5.376020702543 0.382444418122 12.000000000000 O -6.899357549263 -5.003020702543 0.952444418122 15.994914619570 N -5.785357549263 -6.572020702543 -0.286555581878 14.003074004430 C -2.948357549263 9.739979297457 -0.458555581878 12.000000000000 C -3.138357549263 10.494979297457 0.868444418122 12.000000000000 C -1.787357549263 10.320979297457 -1.281555581878 12.000000000000 H -3.858357549263 9.890979297457 -1.047555581878 1.007825032230 C -3.337357549263 11.994979297457 0.611444418122 12.000000000000 H -2.255357549263 10.330979297457 1.491444418122 1.007825032230 H -3.999357549263 10.079979297457 1.404444418122 1.007825032230 C -1.992357549263 11.821979297457 -1.523555581878 12.000000000000 H -0.852357549263 10.151979297457 -0.741555581878 1.007825032230 H -1.719357549263 9.781979297457 -2.234555581878 1.007825032230 C -2.177357549263 12.581979297457 -0.203555581878 12.000000000000 H -3.441357549263 12.525979297457 1.566444418122 1.007825032230 H -4.278357549263 12.152979297457 0.061444418122 1.007825032230 H -1.141357549263 12.228979297457 -2.083555581878 1.007825032230 H -2.882357549263 11.974979297457 -2.152555581878 1.007825032230 H -2.347357549263 13.647979297457 -0.397555581878 1.007825032230 H -1.251357549263 12.508979297457 0.385444418122 1.007825032230 C 9.923642450737 -2.333020702543 -0.455555581878 12.000000000000 C 10.673642450737 -2.541020702543 0.871444418122 12.000000000000 C 9.841642450737 -3.632020702543 -1.271555581878 12.000000000000 H 10.511642450737 -1.625020702543 -1.049555581878 1.007825032230 C 12.070642450737 -3.123020702543 0.615444418122 12.000000000000 H 10.088642450737 -3.219020702543 1.498444418122 1.007825032230 H 10.747642450737 -1.585020702543 1.402444418122 1.007825032230 C 11.241642450737 -4.211020702543 -1.512555581878 12.000000000000 H 9.226642450737 -4.354020702543 -0.727555581878 1.007825032230 H 9.340642450737 -3.425020702543 -2.225555581878 1.007825032230 C 11.993642450737 -4.425020702543 -0.192555581878 12.000000000000 H 12.583642450737 -3.294020702543 1.569444418122 1.007825032230 H 12.677642450737 -2.391020702543 0.060444418122 1.007825032230 H 11.165642450737 -5.155020702543 -2.067555581878 1.007825032230 H 11.820642450737 -3.522020702543 -2.146555581878 1.007825032230 H 13.001642450737 -4.814020702543 -0.386555581878 1.007825032230 H 11.467642450737 -5.186020702543 0.401444418122 1.007825032230 C 8.468642450737 -0.295020702543 -0.732555581878 12.000000000000 C 9.436642450737 0.652979297457 -0.004555581878 12.000000000000 C 8.588642450737 -0.142020702543 -2.257555581878 12.000000000000 H 7.465642450737 0.024979297457 -0.452555581878 1.007825032230 C 9.171642450737 2.106979297457 -0.424555581878 12.000000000000 H 10.476642450737 0.391979297457 -0.240555581878 1.007825032230 H 9.312642450737 0.533979297457 1.078444418122 1.007825032230 C 8.324642450737 1.309979297457 -2.677555581878 12.000000000000 H 9.594642450737 -0.441020702543 -2.583555581878 1.007825032230 H 7.880642450737 -0.813020702543 -2.755555581878 1.007825032230 C 9.262642450737 2.279979297457 -1.946555581878 12.000000000000 H 9.878642450737 2.775979297457 0.081444418122 1.007825032230 H 8.166642450737 2.398979297457 -0.087555581878 1.007825032230 H 8.438642450737 1.410979297457 -3.762555581878 1.007825032230 H 7.278642450737 1.557979297457 -2.451555581878 1.007825032230 H 9.029642450737 3.315979297457 -2.223555581878 1.007825032230 H 10.297642450737 2.091979297457 -2.268555581878 1.007825032230 C -7.005357549263 -7.387020702543 -0.455555581878 12.000000000000 C -7.571357549263 -7.928020702543 0.868444418122 12.000000000000 C -8.080357549263 -6.658020702543 -1.277555581878 12.000000000000 H -6.692357549263 -8.253020702543 -1.048555581878 1.007825032230 C -8.781357549263 -8.836020702543 0.607444418122 12.000000000000 H -7.861357549263 -7.080020702543 1.494444418122 1.007825032230 H -6.787357549263 -8.477020702543 1.402444418122 1.007825032230 C -9.289357549263 -7.571020702543 -1.522555581878 12.000000000000 H -8.392357549263 -5.761020702543 -0.734555581878 1.007825032230 H -7.643357549263 -6.332020702543 -2.229555581878 1.007825032230 C -9.861357549263 -8.109020702543 -0.204555581878 12.000000000000 H -9.193357549263 -9.191020702543 1.560444418122 1.007825032230 H -8.457357549263 -9.731020702543 0.054444418122 1.007825032230 H -10.060357549263 -7.027020702543 -2.081555581878 1.007825032230 H -8.985357549263 -8.420020702543 -2.154555581878 1.007825032230 H -10.707357549263 -8.779020702543 -0.401555581878 1.007825032230 H -10.251357549263 -7.269020702543 0.387444418122 1.007825032230 C -4.510357549263 -7.171020702543 -0.721555581878 12.000000000000 C -4.190357549263 -8.485020702543 0.010444418122 12.000000000000 C -4.432357549263 -7.355020702543 -2.245555581878 12.000000000000 H -3.726357549263 -6.469020702543 -0.437555581878 1.007825032230 C -2.800357549263 -8.996020702543 -0.401555581878 12.000000000000 H -4.942357549263 -9.249020702543 -0.228555581878 1.007825032230 H -4.235357549263 -8.317020702543 1.092444418122 1.007825032230 C -3.044357549263 -7.864020702543 -2.656555581878 12.000000000000 H -5.198357549263 -8.071020702543 -2.572555581878 1.007825032230 H -4.650357549263 -6.406020702543 -2.746555581878 1.007825032230 C -2.689357549263 -9.164020702543 -1.922555581878 12.000000000000 H -2.585357549263 -9.944020702543 0.106444418122 1.007825032230 H -2.040357549263 -8.279020702543 -0.060555581878 1.007825032230 H -3.009357549263 -8.015020702543 -3.742555581878 1.007825032230 H -2.301357549263 -7.089020702543 -2.428555581878 1.007825032230 H -1.677357549263 -9.490020702543 -2.193555581878 1.007825032230 H -3.375357549263 -9.961020702543 -2.246555581878 1.007825032230 C -3.979357549263 7.456979297457 -0.723555581878 12.000000000000 C -5.282357549263 7.821979297457 0.009444418122 12.000000000000 C -4.179357549263 7.475979297457 -2.247555581878 12.000000000000 H -3.750357549263 6.430979297457 -0.438555581878 1.007825032230 C -6.407357549263 6.858979297457 -0.398555581878 12.000000000000 H -5.580357549263 8.850979297457 -0.231555581878 1.007825032230 H -5.111357549263 7.780979297457 1.091444418122 1.007825032230 C -5.305357549263 6.515979297457 -2.655555581878 12.000000000000 H -4.427357549263 8.494979297457 -2.576555581878 1.007825032230 H -3.246357549263 7.198979297457 -2.748555581878 1.007825032230 C -6.611357549263 6.842979297457 -1.919555581878 12.000000000000 H -7.338357549263 7.135979297457 0.110444418122 1.007825032230 H -6.153357549263 5.845979297457 -0.057555581878 1.007825032230 H -5.455357549263 6.558979297457 -3.741555581878 1.007825032230 H -4.992357549263 5.487979297457 -2.427555581878 1.007825032230 H -7.391357549263 6.119979297457 -2.189555581878 1.007825032230 H -6.971357549263 7.830979297457 -2.244555581878 1.007825032230 Gh(CL) 0.009642450737 -0.004020702543 0.470444418122 34.968852682000 Running in c1 symmetry. Rotational constants: A = 0.00037 B = 0.00037 C = 0.00023 [cm^-1] Rotational constants: A = 11.09706 B = 11.03407 C = 6.87152 [MHz] Nuclear repulsion = 19078.331290717294905 Charge = 0 Multiplicity = 1 Electrons = 728 Nalpha = 364 Nbeta = 364 ==> 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: ANONYMOUS5D6BB23E Blend: 6-31G(D) + JUN-CC-PVTZ Number of shells: 843 Number of basis function: 1751 Number of Cartesian functions: 1867 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS5D6BB23E AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 60-77, 86, 89, 92 entry N line 171 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 121 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 51 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 70 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-jkfit.gbs atoms 85, 88, 91 entry O line 221 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 195 entry CL line 788 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1751 1751 0 0 0 0 ------------------------------------------------------- Total 1751 1751 364 364 364 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 28610 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS5D6BB23E AUX) Blend: CC-PVDZ-JKFIT + JUN-CC-PVTZ-JKFIT Number of shells: 3311 Number of basis function: 9409 Number of Cartesian functions: 10761 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.3903624076E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -4368.10430544093288 -4.36810e+03 0.00000e+00 @DF-RHF iter 1: -4369.07533073300146 -9.71025e-01 9.65287e-04 DIIS @DF-RHF iter 2: -4370.44982778377562 -1.37450e+00 5.76100e-04 DIIS @DF-RHF iter 3: -4370.86989770663968 -4.20070e-01 1.61370e-04 DIIS @DF-RHF iter 4: -4370.91552700274224 -4.56293e-02 5.91853e-05 DIIS @DF-RHF iter 5: -4370.92139720463183 -5.87020e-03 1.28803e-05 DIIS @DF-RHF iter 6: -4370.92186257689627 -4.65372e-04 7.16442e-06 DIIS @DF-RHF iter 7: -4370.92201662658044 -1.54050e-04 3.15212e-06 DIIS @DF-RHF iter 8: -4370.92206586697466 -4.92404e-05 1.26766e-06 DIIS @DF-RHF iter 9: -4370.92207536356636 -9.49659e-06 4.78282e-07 DIIS @DF-RHF iter 10: -4370.92207642212452 -1.05856e-06 1.61176e-07 DIIS @DF-RHF iter 11: -4370.92207653666719 -1.14543e-07 8.11133e-08 DIIS @DF-RHF iter 12: -4370.92207656797291 -3.13057e-08 3.99176e-08 DIIS @DF-RHF iter 13: -4370.92207657974541 -1.17725e-08 1.91449e-08 DIIS @DF-RHF iter 14: -4370.92207658237476 -2.62935e-09 9.31412e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.531585 2A -20.531535 3A -20.531489 4A -15.702477 5A -15.702473 6A -15.702365 7A -15.697045 8A -15.696875 9A -15.696834 10A -15.676365 11A -15.676329 12A -15.676313 13A -15.668990 14A -15.668845 15A -15.668834 16A -15.631349 17A -15.631169 18A -15.631082 19A -15.624641 20A -15.624531 21A -15.624382 22A -15.597953 23A -15.594587 24A -15.594570 25A -15.594458 26A -15.588178 27A -11.368811 28A -11.368755 29A -11.368738 30A -11.338940 31A -11.338880 32A -11.338857 33A -11.337810 34A -11.337719 35A -11.337653 36A -11.318896 37A -11.318891 38A -11.318840 39A -11.313087 40A -11.313028 41A -11.312926 42A -11.295631 43A -11.295620 44A -11.295552 45A -11.292157 46A -11.292142 47A -11.292118 48A -11.291248 49A -11.291235 50A -11.291137 51A -11.287440 52A -11.287359 53A -11.287288 54A -11.284716 55A -11.284607 56A -11.284546 57A -11.282537 58A -11.282520 59A -11.282480 60A -11.276006 61A -11.275985 62A -11.275956 63A -11.275954 64A -11.275879 65A -11.275822 66A -11.272547 67A -11.272546 68A -11.272496 69A -11.264563 70A -11.264485 71A -11.264373 72A -11.230000 73A -11.229969 74A -11.229968 75A -11.228882 76A -11.228843 77A -11.228842 78A -11.228229 79A -11.228188 80A -11.228070 81A -11.225383 82A -11.225325 83A -11.225270 84A -11.224782 85A -11.224705 86A -11.224612 87A -11.216344 88A -11.216325 89A -11.216195 90A -11.215736 91A -11.215705 92A -11.215635 93A -11.213430 94A -11.213415 95A -11.213374 96A -11.211311 97A -11.211137 98A -11.211102 99A -11.209086 100A -11.209032 101A -11.208932 102A -1.467702 103A -1.467521 104A -1.467245 105A -1.461068 106A -1.460799 107A -1.460730 108A -1.384892 109A -1.384746 110A -1.384528 111A -1.283966 112A -1.275741 113A -1.274720 114A -1.274641 115A -1.267216 116A -1.258031 117A -1.257933 118A -1.253840 119A -1.252882 120A -1.252857 121A -1.252721 122A -1.180302 123A -1.180182 124A -1.180043 125A -1.132361 126A -1.132270 127A -1.125609 128A -1.125521 129A -1.125086 130A -1.125045 131A -1.124983 132A -1.114064 133A -1.107328 134A -1.107129 135A -1.107069 136A -1.106565 137A -1.076787 138A -1.076748 139A -1.076687 140A -1.065707 141A -1.065603 142A -1.058404 143A -1.017017 144A -1.017009 145A -1.017004 146A -1.014379 147A -1.014309 148A -1.014235 149A -1.005444 150A -1.005418 151A -1.002016 152A -1.001954 153A -1.001901 154A -0.993367 155A -0.992722 156A -0.992652 157A -0.991584 158A -0.991536 159A -0.939944 160A -0.931513 161A -0.930605 162A -0.930561 163A -0.919426 164A -0.919385 165A -0.899542 166A -0.894229 167A -0.892565 168A -0.892493 169A -0.875219 170A -0.850263 171A -0.850243 172A -0.849861 173A -0.849534 174A -0.849446 175A -0.848537 176A -0.848412 177A -0.848395 178A -0.844182 179A -0.844120 180A -0.841112 181A -0.830896 182A -0.830864 183A -0.830823 184A -0.827121 185A -0.827101 186A -0.825835 187A -0.813755 188A -0.806079 189A -0.806015 190A -0.805869 191A -0.789761 192A -0.787601 193A -0.787520 194A -0.773072 195A -0.772932 196A -0.772929 197A -0.767019 198A -0.766940 199A -0.766898 200A -0.735301 201A -0.735159 202A -0.734198 203A -0.731624 204A -0.731596 205A -0.730424 206A -0.720326 207A -0.717273 208A -0.717168 209A -0.702654 210A -0.702616 211A -0.701986 212A -0.695174 213A -0.695102 214A -0.693230 215A -0.690432 216A -0.690343 217A -0.680142 218A -0.680133 219A -0.679026 220A -0.675887 221A -0.674633 222A -0.671435 223A -0.671405 224A -0.664586 225A -0.664014 226A -0.663923 227A -0.659070 228A -0.659026 229A -0.654587 230A -0.654090 231A -0.654063 232A -0.644481 233A -0.644366 234A -0.642891 235A -0.641135 236A -0.640270 237A -0.640223 238A -0.632078 239A -0.624496 240A -0.624437 241A -0.624370 242A -0.621146 243A -0.621081 244A -0.620423 245A -0.614562 246A -0.614475 247A -0.614453 248A -0.610292 249A -0.610243 250A -0.610172 251A -0.603607 252A -0.603442 253A -0.603403 254A -0.596453 255A -0.596450 256A -0.596387 257A -0.595383 258A -0.595343 259A -0.593980 260A -0.590079 261A -0.590047 262A -0.587164 263A -0.584860 264A -0.584817 265A -0.582068 266A -0.576532 267A -0.576483 268A -0.574934 269A -0.574325 270A -0.574256 271A -0.568105 272A -0.568027 273A -0.566724 274A -0.564123 275A -0.562558 276A -0.562408 277A -0.560697 278A -0.560633 279A -0.558529 280A -0.551279 281A -0.551193 282A -0.540540 283A -0.540498 284A -0.540469 285A -0.538422 286A -0.538268 287A -0.538200 288A -0.536247 289A -0.529040 290A -0.529000 291A -0.527888 292A -0.526498 293A -0.526332 294A -0.526284 295A -0.524169 296A -0.523839 297A -0.523781 298A -0.520316 299A -0.520300 300A -0.513032 301A -0.512753 302A -0.512707 303A -0.500284 304A -0.499917 305A -0.499882 306A -0.496335 307A -0.496238 308A -0.496118 309A -0.490840 310A -0.490697 311A -0.490582 312A -0.482201 313A -0.480592 314A -0.480532 315A -0.480461 316A -0.475834 317A -0.475766 318A -0.469988 319A -0.469871 320A -0.469826 321A -0.467923 322A -0.467172 323A -0.467145 324A -0.463028 325A -0.462863 326A -0.462808 327A -0.458808 328A -0.457868 329A -0.457712 330A -0.456478 331A -0.456463 332A -0.456456 333A -0.452882 334A -0.452761 335A -0.452722 336A -0.444155 337A -0.442965 338A -0.442926 339A -0.436448 340A -0.436315 341A -0.436271 342A -0.431977 343A -0.431951 344A -0.431815 345A -0.417212 346A -0.417153 347A -0.417085 348A -0.408700 349A -0.402890 350A -0.385504 351A -0.384384 352A -0.384377 353A -0.375920 354A -0.375854 355A -0.375801 356A -0.367210 357A -0.364688 358A -0.364608 359A -0.363864 360A -0.362301 361A -0.362231 362A -0.340584 363A -0.334809 364A -0.334691 Virtual: 365A 0.025977 366A 0.040170 367A 0.040249 368A 0.059759 369A 0.061203 370A 0.061267 371A 0.063959 372A 0.095091 373A 0.095304 374A 0.122708 375A 0.123969 376A 0.124055 377A 0.130581 378A 0.159619 379A 0.159715 380A 0.162425 381A 0.166458 382A 0.176336 383A 0.181570 384A 0.185656 385A 0.185771 386A 0.192140 387A 0.192237 388A 0.199719 389A 0.199757 390A 0.201950 391A 0.207446 392A 0.207538 393A 0.208368 394A 0.214458 395A 0.214515 396A 0.214965 397A 0.221414 398A 0.222061 399A 0.222129 400A 0.235043 401A 0.237914 402A 0.237948 403A 0.238104 404A 0.241221 405A 0.241272 406A 0.241328 407A 0.242870 408A 0.251698 409A 0.251722 410A 0.254158 411A 0.254174 412A 0.254186 413A 0.264690 414A 0.266634 415A 0.266670 416A 0.271291 417A 0.271400 418A 0.274434 419A 0.274452 420A 0.274748 421A 0.278563 422A 0.279417 423A 0.279428 424A 0.282317 425A 0.284517 426A 0.284562 427A 0.286436 428A 0.287379 429A 0.287425 430A 0.288604 431A 0.289516 432A 0.289535 433A 0.291273 434A 0.292821 435A 0.292859 436A 0.296905 437A 0.296996 438A 0.298244 439A 0.299758 440A 0.302739 441A 0.302770 442A 0.305754 443A 0.309384 444A 0.309428 445A 0.310298 446A 0.310539 447A 0.310570 448A 0.312175 449A 0.312212 450A 0.312234 451A 0.319382 452A 0.319398 453A 0.319466 454A 0.321252 455A 0.321279 456A 0.321380 457A 0.324299 458A 0.324352 459A 0.324919 460A 0.326515 461A 0.326569 462A 0.326615 463A 0.327966 464A 0.328042 465A 0.332616 466A 0.332680 467A 0.333378 468A 0.336234 469A 0.340531 470A 0.340590 471A 0.341318 472A 0.344377 473A 0.344442 474A 0.346294 475A 0.346929 476A 0.347019 477A 0.348207 478A 0.348862 479A 0.348918 480A 0.353306 481A 0.353611 482A 0.353670 483A 0.355752 484A 0.355867 485A 0.358154 486A 0.361602 487A 0.361699 488A 0.361976 489A 0.362661 490A 0.363998 491A 0.364059 492A 0.367601 493A 0.368137 494A 0.368217 495A 0.372914 496A 0.372961 497A 0.372993 498A 0.376328 499A 0.379396 500A 0.379492 501A 0.379565 502A 0.381476 503A 0.381605 504A 0.385274 505A 0.385329 506A 0.387679 507A 0.395489 508A 0.395587 509A 0.397191 510A 0.399844 511A 0.399871 512A 0.402811 513A 0.406789 514A 0.406812 515A 0.409322 516A 0.413211 517A 0.413333 518A 0.414827 519A 0.415429 520A 0.415505 521A 0.419410 522A 0.419905 523A 0.419912 524A 0.424599 525A 0.424720 526A 0.426799 527A 0.430532 528A 0.430595 529A 0.433118 530A 0.433626 531A 0.434651 532A 0.434672 533A 0.438420 534A 0.438438 535A 0.440212 536A 0.441441 537A 0.442637 538A 0.442702 539A 0.447706 540A 0.447744 541A 0.449177 542A 0.449855 543A 0.449924 544A 0.456772 545A 0.456901 546A 0.456943 547A 0.457495 548A 0.462027 549A 0.462056 550A 0.462863 551A 0.468120 552A 0.468159 553A 0.469239 554A 0.471223 555A 0.471275 556A 0.471711 557A 0.472775 558A 0.472829 559A 0.476786 560A 0.476846 561A 0.476960 562A 0.478959 563A 0.487159 564A 0.487982 565A 0.488004 566A 0.489949 567A 0.489998 568A 0.491368 569A 0.493139 570A 0.495679 571A 0.495724 572A 0.501467 573A 0.501517 574A 0.502564 575A 0.510985 576A 0.516453 577A 0.516544 578A 0.524571 579A 0.529007 580A 0.529128 581A 0.533078 582A 0.540876 583A 0.540961 584A 0.549333 585A 0.549412 586A 0.553906 587A 0.558029 588A 0.566250 589A 0.570136 590A 0.570330 591A 0.582746 592A 0.592930 593A 0.592983 594A 0.598467 595A 0.602688 596A 0.609470 597A 0.609480 598A 0.622170 599A 0.622240 600A 0.627776 601A 0.635037 602A 0.635406 603A 0.642157 604A 0.649571 605A 0.649718 606A 0.658166 607A 0.659882 608A 0.659936 609A 0.668123 610A 0.668238 611A 0.669767 612A 0.681219 613A 0.681243 614A 0.690853 615A 0.691567 616A 0.691608 617A 0.693966 618A 0.694093 619A 0.694739 620A 0.698389 621A 0.698506 622A 0.698577 623A 0.706465 624A 0.707575 625A 0.707613 626A 0.712356 627A 0.712470 628A 0.714689 629A 0.717759 630A 0.720501 631A 0.720544 632A 0.725387 633A 0.726269 634A 0.726286 635A 0.727487 636A 0.730029 637A 0.730103 638A 0.730186 639A 0.732722 640A 0.734213 641A 0.734318 642A 0.734986 643A 0.739361 644A 0.739408 645A 0.744907 646A 0.744972 647A 0.747393 648A 0.748141 649A 0.748208 650A 0.753373 651A 0.753743 652A 0.753834 653A 0.755393 654A 0.760462 655A 0.760485 656A 0.761117 657A 0.761826 658A 0.761876 659A 0.763674 660A 0.765708 661A 0.765794 662A 0.766945 663A 0.768185 664A 0.768255 665A 0.770663 666A 0.772305 667A 0.772414 668A 0.779890 669A 0.779899 670A 0.782079 671A 0.787240 672A 0.790052 673A 0.790155 674A 0.793596 675A 0.793790 676A 0.794589 677A 0.795416 678A 0.799857 679A 0.799932 680A 0.801909 681A 0.801935 682A 0.810966 683A 0.816432 684A 0.817479 685A 0.817574 686A 0.822752 687A 0.824360 688A 0.824422 689A 0.831741 690A 0.831765 691A 0.833047 692A 0.835250 693A 0.836585 694A 0.836651 695A 0.840718 696A 0.845678 697A 0.851345 698A 0.851476 699A 0.853109 700A 0.854707 701A 0.854787 702A 0.857491 703A 0.860974 704A 0.861176 705A 0.863812 706A 0.864168 707A 0.864201 708A 0.869586 709A 0.871356 710A 0.871423 711A 0.871782 712A 0.875972 713A 0.876080 714A 0.877775 715A 0.879366 716A 0.879500 717A 0.881423 718A 0.885559 719A 0.885574 720A 0.890531 721A 0.891221 722A 0.891296 723A 0.899527 724A 0.901908 725A 0.901936 726A 0.902122 727A 0.904360 728A 0.904449 729A 0.905079 730A 0.908789 731A 0.908928 732A 0.909620 733A 0.910747 734A 0.915955 735A 0.915998 736A 0.916823 737A 0.920709 738A 0.921305 739A 0.921355 740A 0.927027 741A 0.927092 742A 0.930322 743A 0.930399 744A 0.930811 745A 0.933897 746A 0.935217 747A 0.935342 748A 0.936595 749A 0.936698 750A 0.937502 751A 0.940691 752A 0.940708 753A 0.947195 754A 0.947235 755A 0.947863 756A 0.948920 757A 0.951824 758A 0.951922 759A 0.958007 760A 0.961173 761A 0.961320 762A 0.964679 763A 0.969124 764A 0.969243 765A 0.969965 766A 0.974156 767A 0.974704 768A 0.974740 769A 0.978663 770A 0.978776 771A 0.981792 772A 0.981920 773A 0.981943 774A 0.983940 775A 0.986633 776A 0.989295 777A 0.989388 778A 0.991602 779A 0.991726 780A 0.991787 781A 0.992505 782A 0.992554 783A 0.993016 784A 0.997563 785A 0.997644 786A 0.999478 787A 1.002851 788A 1.002941 789A 1.005464 790A 1.005550 791A 1.007355 792A 1.010451 793A 1.010474 794A 1.011598 795A 1.013576 796A 1.018331 797A 1.018403 798A 1.018843 799A 1.025935 800A 1.029660 801A 1.031867 802A 1.031909 803A 1.039339 804A 1.039492 805A 1.041623 806A 1.043502 807A 1.043671 808A 1.043875 809A 1.045963 810A 1.045992 811A 1.046074 812A 1.053337 813A 1.053386 814A 1.057110 815A 1.057884 816A 1.058028 817A 1.063054 818A 1.063173 819A 1.064949 820A 1.067158 821A 1.068110 822A 1.068185 823A 1.075895 824A 1.078615 825A 1.078826 826A 1.079245 827A 1.082285 828A 1.085053 829A 1.085189 830A 1.090980 831A 1.091053 832A 1.097632 833A 1.100261 834A 1.100412 835A 1.104346 836A 1.105582 837A 1.105684 838A 1.106508 839A 1.106569 840A 1.108031 841A 1.109577 842A 1.109680 843A 1.109949 844A 1.111468 845A 1.113668 846A 1.113807 847A 1.119184 848A 1.121101 849A 1.121152 850A 1.124689 851A 1.124726 852A 1.124915 853A 1.127520 854A 1.127541 855A 1.129969 856A 1.132199 857A 1.132272 858A 1.134426 859A 1.136290 860A 1.137699 861A 1.137776 862A 1.139429 863A 1.139475 864A 1.139611 865A 1.141416 866A 1.144036 867A 1.144047 868A 1.146984 869A 1.147135 870A 1.147229 871A 1.149633 872A 1.149663 873A 1.150651 874A 1.152123 875A 1.154030 876A 1.154041 877A 1.155816 878A 1.155865 879A 1.156775 880A 1.157453 881A 1.157930 882A 1.158003 883A 1.161254 884A 1.161368 885A 1.163168 886A 1.163364 887A 1.163381 888A 1.167460 889A 1.169030 890A 1.169155 891A 1.170804 892A 1.172365 893A 1.172415 894A 1.175314 895A 1.177696 896A 1.177814 897A 1.178357 898A 1.180384 899A 1.180490 900A 1.184040 901A 1.184245 902A 1.185875 903A 1.188104 904A 1.188153 905A 1.188991 906A 1.192580 907A 1.193151 908A 1.193207 909A 1.193486 910A 1.197444 911A 1.197566 912A 1.199352 913A 1.205784 914A 1.205924 915A 1.207526 916A 1.207693 917A 1.207784 918A 1.209644 919A 1.210065 920A 1.210187 921A 1.215980 922A 1.216147 923A 1.217572 924A 1.221551 925A 1.221935 926A 1.222047 927A 1.228613 928A 1.228754 929A 1.228972 930A 1.235073 931A 1.235149 932A 1.235974 933A 1.238061 934A 1.238202 935A 1.238828 936A 1.241465 937A 1.241967 938A 1.242200 939A 1.242294 940A 1.248358 941A 1.248431 942A 1.252064 943A 1.252667 944A 1.252835 945A 1.256433 946A 1.256564 947A 1.256674 948A 1.261941 949A 1.262127 950A 1.263842 951A 1.270161 952A 1.270374 953A 1.272564 954A 1.275415 955A 1.275615 956A 1.278538 957A 1.279010 958A 1.279164 959A 1.287117 960A 1.288264 961A 1.288390 962A 1.291701 963A 1.299808 964A 1.299974 965A 1.306279 966A 1.309562 967A 1.310529 968A 1.310717 969A 1.312890 970A 1.312952 971A 1.316843 972A 1.316963 973A 1.317315 974A 1.317910 975A 1.326152 976A 1.327110 977A 1.327368 978A 1.328341 979A 1.331907 980A 1.332033 981A 1.337619 982A 1.337645 983A 1.337886 984A 1.349902 985A 1.350044 986A 1.350924 987A 1.359102 988A 1.359294 989A 1.368108 990A 1.368524 991A 1.368586 992A 1.369299 993A 1.382790 994A 1.382879 995A 1.383481 996A 1.389849 997A 1.389898 998A 1.391085 999A 1.401643 1000A 1.401900 1001A 1.402025 1002A 1.408670 1003A 1.408815 1004A 1.419032 1005A 1.422293 1006A 1.430733 1007A 1.430979 1008A 1.433101 1009A 1.433202 1010A 1.433881 1011A 1.437168 1012A 1.441850 1013A 1.442094 1014A 1.445234 1015A 1.445324 1016A 1.446177 1017A 1.450594 1018A 1.450779 1019A 1.450883 1020A 1.455711 1021A 1.458776 1022A 1.458830 1023A 1.460608 1024A 1.462281 1025A 1.462395 1026A 1.469201 1027A 1.472156 1028A 1.472349 1029A 1.482902 1030A 1.482968 1031A 1.485587 1032A 1.489940 1033A 1.490755 1034A 1.490970 1035A 1.498716 1036A 1.505432 1037A 1.507658 1038A 1.508112 1039A 1.512811 1040A 1.512952 1041A 1.513152 1042A 1.514976 1043A 1.520491 1044A 1.520509 1045A 1.524977 1046A 1.533334 1047A 1.533373 1048A 1.536660 1049A 1.536996 1050A 1.546225 1051A 1.549409 1052A 1.549453 1053A 1.558732 1054A 1.559915 1055A 1.560028 1056A 1.562979 1057A 1.567792 1058A 1.567944 1059A 1.582345 1060A 1.584284 1061A 1.584443 1062A 1.586052 1063A 1.599297 1064A 1.599359 1065A 1.603885 1066A 1.605135 1067A 1.605227 1068A 1.613845 1069A 1.616951 1070A 1.617220 1071A 1.621545 1072A 1.621628 1073A 1.623069 1074A 1.625635 1075A 1.628146 1076A 1.628290 1077A 1.632463 1078A 1.633921 1079A 1.634006 1080A 1.638274 1081A 1.638360 1082A 1.641726 1083A 1.649285 1084A 1.649370 1085A 1.649691 1086A 1.657967 1087A 1.658087 1088A 1.661790 1089A 1.661930 1090A 1.662057 1091A 1.673658 1092A 1.674878 1093A 1.674947 1094A 1.675693 1095A 1.678627 1096A 1.680855 1097A 1.681291 1098A 1.681436 1099A 1.684094 1100A 1.684109 1101A 1.689592 1102A 1.692181 1103A 1.692302 1104A 1.693363 1105A 1.697837 1106A 1.698049 1107A 1.706305 1108A 1.706455 1109A 1.707920 1110A 1.713067 1111A 1.714696 1112A 1.714866 1113A 1.724915 1114A 1.725234 1115A 1.728737 1116A 1.734093 1117A 1.735664 1118A 1.735793 1119A 1.739234 1120A 1.739685 1121A 1.739839 1122A 1.750666 1123A 1.765307 1124A 1.765377 1125A 1.769043 1126A 1.772368 1127A 1.772484 1128A 1.784705 1129A 1.792795 1130A 1.792997 1131A 1.799434 1132A 1.801728 1133A 1.801810 1134A 1.808391 1135A 1.816084 1136A 1.819017 1137A 1.819240 1138A 1.823850 1139A 1.823929 1140A 1.827494 1141A 1.829383 1142A 1.829490 1143A 1.831864 1144A 1.836161 1145A 1.848045 1146A 1.848208 1147A 1.848489 1148A 1.850743 1149A 1.850976 1150A 1.856854 1151A 1.859582 1152A 1.867194 1153A 1.867525 1154A 1.871689 1155A 1.874886 1156A 1.875018 1157A 1.882983 1158A 1.883853 1159A 1.883972 1160A 1.888486 1161A 1.888715 1162A 1.894145 1163A 1.902672 1164A 1.902708 1165A 1.908021 1166A 1.908180 1167A 1.915412 1168A 1.924817 1169A 1.940282 1170A 1.940598 1171A 1.941580 1172A 1.942691 1173A 1.943019 1174A 1.944409 1175A 1.957862 1176A 1.958416 1177A 1.967743 1178A 1.971326 1179A 1.971443 1180A 1.975505 1181A 1.978564 1182A 1.978672 1183A 1.979978 1184A 1.985977 1185A 1.986458 1186A 1.986633 1187A 1.996356 1188A 1.996562 1189A 1.997168 1190A 2.002655 1191A 2.002860 1192A 2.005074 1193A 2.005265 1194A 2.005491 1195A 2.014685 1196A 2.016622 1197A 2.016695 1198A 2.024151 1199A 2.024238 1200A 2.024865 1201A 2.029514 1202A 2.029641 1203A 2.034945 1204A 2.038120 1205A 2.038170 1206A 2.045475 1207A 2.047967 1208A 2.048810 1209A 2.048999 1210A 2.061037 1211A 2.067162 1212A 2.067304 1213A 2.072909 1214A 2.073129 1215A 2.081541 1216A 2.085771 1217A 2.085897 1218A 2.089473 1219A 2.089513 1220A 2.089994 1221A 2.096961 1222A 2.098192 1223A 2.098322 1224A 2.100036 1225A 2.105651 1226A 2.105765 1227A 2.111082 1228A 2.120777 1229A 2.120834 1230A 2.121955 1231A 2.127163 1232A 2.127289 1233A 2.127633 1234A 2.130430 1235A 2.130538 1236A 2.130960 1237A 2.136343 1238A 2.137736 1239A 2.137801 1240A 2.144467 1241A 2.144640 1242A 2.151888 1243A 2.153275 1244A 2.154024 1245A 2.160478 1246A 2.160684 1247A 2.163851 1248A 2.164065 1249A 2.165160 1250A 2.171555 1251A 2.171652 1252A 2.174610 1253A 2.180440 1254A 2.180622 1255A 2.180918 1256A 2.186559 1257A 2.186728 1258A 2.191426 1259A 2.191506 1260A 2.192128 1261A 2.199470 1262A 2.200103 1263A 2.200200 1264A 2.201832 1265A 2.205837 1266A 2.205931 1267A 2.207459 1268A 2.209329 1269A 2.209425 1270A 2.214552 1271A 2.214624 1272A 2.215526 1273A 2.219522 1274A 2.219658 1275A 2.224963 1276A 2.226669 1277A 2.228519 1278A 2.228627 1279A 2.233102 1280A 2.233178 1281A 2.234032 1282A 2.234517 1283A 2.235169 1284A 2.235292 1285A 2.248027 1286A 2.248062 1287A 2.248160 1288A 2.257066 1289A 2.257138 1290A 2.262492 1291A 2.273989 1292A 2.274276 1293A 2.277817 1294A 2.278297 1295A 2.278438 1296A 2.282896 1297A 2.285719 1298A 2.285776 1299A 2.288654 1300A 2.290414 1301A 2.290669 1302A 2.291369 1303A 2.297891 1304A 2.298100 1305A 2.305368 1306A 2.310784 1307A 2.310994 1308A 2.311195 1309A 2.320087 1310A 2.320136 1311A 2.320329 1312A 2.326596 1313A 2.326708 1314A 2.329095 1315A 2.329123 1316A 2.329157 1317A 2.335014 1318A 2.335049 1319A 2.335140 1320A 2.340350 1321A 2.340472 1322A 2.340775 1323A 2.341011 1324A 2.349378 1325A 2.349587 1326A 2.354465 1327A 2.357017 1328A 2.357113 1329A 2.359624 1330A 2.367961 1331A 2.368009 1332A 2.371237 1333A 2.372351 1334A 2.377336 1335A 2.377386 1336A 2.382954 1337A 2.383032 1338A 2.384781 1339A 2.387503 1340A 2.387585 1341A 2.390677 1342A 2.392621 1343A 2.392854 1344A 2.395549 1345A 2.398386 1346A 2.398462 1347A 2.404741 1348A 2.405020 1349A 2.405956 1350A 2.412520 1351A 2.412715 1352A 2.416278 1353A 2.417765 1354A 2.417892 1355A 2.420058 1356A 2.420748 1357A 2.421486 1358A 2.421602 1359A 2.427510 1360A 2.430887 1361A 2.430907 1362A 2.437139 1363A 2.437188 1364A 2.439919 1365A 2.448961 1366A 2.449676 1367A 2.449932 1368A 2.455577 1369A 2.458237 1370A 2.458381 1371A 2.462506 1372A 2.466955 1373A 2.467005 1374A 2.467920 1375A 2.474684 1376A 2.474785 1377A 2.479066 1378A 2.480971 1379A 2.481030 1380A 2.488163 1381A 2.495210 1382A 2.495451 1383A 2.501540 1384A 2.502061 1385A 2.502132 1386A 2.507741 1387A 2.508913 1388A 2.509060 1389A 2.516440 1390A 2.519582 1391A 2.519691 1392A 2.525207 1393A 2.529475 1394A 2.529521 1395A 2.533699 1396A 2.535216 1397A 2.535329 1398A 2.538585 1399A 2.546719 1400A 2.546921 1401A 2.549688 1402A 2.550255 1403A 2.550545 1404A 2.556498 1405A 2.556665 1406A 2.556967 1407A 2.563882 1408A 2.563994 1409A 2.564156 1410A 2.578209 1411A 2.578357 1412A 2.580739 1413A 2.582472 1414A 2.582599 1415A 2.589071 1416A 2.598786 1417A 2.598944 1418A 2.600482 1419A 2.603737 1420A 2.603841 1421A 2.604001 1422A 2.611398 1423A 2.611531 1424A 2.617923 1425A 2.620268 1426A 2.620389 1427A 2.625520 1428A 2.626077 1429A 2.626166 1430A 2.629014 1431A 2.629142 1432A 2.629304 1433A 2.642914 1434A 2.645040 1435A 2.645164 1436A 2.646639 1437A 2.655346 1438A 2.655554 1439A 2.656358 1440A 2.671528 1441A 2.673186 1442A 2.679337 1443A 2.679598 1444A 2.681025 1445A 2.689361 1446A 2.689772 1447A 2.696643 1448A 2.699693 1449A 2.699736 1450A 2.699832 1451A 2.710156 1452A 2.710298 1453A 2.712691 1454A 2.712789 1455A 2.712855 1456A 2.716871 1457A 2.716989 1458A 2.717552 1459A 2.720782 1460A 2.721031 1461A 2.724782 1462A 2.732449 1463A 2.733203 1464A 2.733243 1465A 2.735052 1466A 2.735148 1467A 2.736012 1468A 2.739615 1469A 2.739680 1470A 2.741598 1471A 2.743182 1472A 2.743328 1473A 2.747302 1474A 2.748873 1475A 2.749329 1476A 2.749430 1477A 2.754141 1478A 2.756664 1479A 2.756864 1480A 2.758474 1481A 2.767326 1482A 2.767500 1483A 2.771952 1484A 2.781477 1485A 2.781566 1486A 2.781593 1487A 2.785572 1488A 2.785882 1489A 2.799006 1490A 2.799122 1491A 2.799887 1492A 2.802362 1493A 2.802519 1494A 2.803383 1495A 2.810894 1496A 2.811155 1497A 2.818892 1498A 2.819624 1499A 2.819861 1500A 2.826826 1501A 2.835345 1502A 2.841873 1503A 2.846469 1504A 2.846778 1505A 2.859550 1506A 2.866245 1507A 2.866469 1508A 2.873721 1509A 2.873806 1510A 2.874781 1511A 2.890624 1512A 2.890914 1513A 2.897019 1514A 2.903337 1515A 2.903482 1516A 2.903585 1517A 2.907294 1518A 2.907360 1519A 2.907727 1520A 2.915024 1521A 2.915091 1522A 2.916172 1523A 2.919367 1524A 2.919723 1525A 2.919772 1526A 2.923245 1527A 2.928665 1528A 2.928826 1529A 2.936524 1530A 2.939682 1531A 2.939791 1532A 2.947775 1533A 2.947910 1534A 2.949970 1535A 2.954600 1536A 2.955277 1537A 2.955404 1538A 2.962778 1539A 2.962862 1540A 2.965533 1541A 2.969475 1542A 2.969572 1543A 2.969965 1544A 2.982790 1545A 2.983012 1546A 2.983172 1547A 2.994328 1548A 2.994648 1549A 2.995009 1550A 3.000718 1551A 3.000810 1552A 3.001868 1553A 3.009541 1554A 3.009662 1555A 3.009950 1556A 3.020723 1557A 3.020761 1558A 3.021555 1559A 3.025585 1560A 3.025752 1561A 3.032406 1562A 3.044726 1563A 3.044747 1564A 3.054452 1565A 3.054992 1566A 3.055119 1567A 3.059941 1568A 3.060175 1569A 3.064653 1570A 3.070906 1571A 3.070931 1572A 3.072622 1573A 3.074906 1574A 3.076071 1575A 3.076140 1576A 3.084428 1577A 3.085335 1578A 3.085366 1579A 3.085397 1580A 3.089495 1581A 3.097170 1582A 3.097246 1583A 3.102298 1584A 3.103575 1585A 3.109450 1586A 3.109674 1587A 3.115854 1588A 3.123129 1589A 3.123173 1590A 3.130162 1591A 3.132460 1592A 3.132555 1593A 3.138562 1594A 3.144831 1595A 3.145530 1596A 3.145555 1597A 3.155410 1598A 3.155472 1599A 3.156006 1600A 3.169105 1601A 3.169175 1602A 3.172431 1603A 3.182569 1604A 3.182676 1605A 3.188412 1606A 3.188765 1607A 3.188915 1608A 3.194606 1609A 3.194663 1610A 3.205954 1611A 3.208990 1612A 3.209158 1613A 3.210622 1614A 3.210716 1615A 3.212507 1616A 3.220527 1617A 3.223518 1618A 3.223671 1619A 3.231149 1620A 3.234667 1621A 3.234825 1622A 3.251709 1623A 3.252016 1624A 3.273647 1625A 3.289480 1626A 3.289640 1627A 3.306838 1628A 3.330696 1629A 3.351983 1630A 3.352148 1631A 3.363971 1632A 3.365252 1633A 3.365696 1634A 3.376766 1635A 3.376854 1636A 3.389099 1637A 3.393322 1638A 3.393603 1639A 3.399503 1640A 3.403973 1641A 3.404473 1642A 3.414649 1643A 3.423206 1644A 3.423348 1645A 3.453886 1646A 3.467948 1647A 3.468169 1648A 3.483951 1649A 3.485579 1650A 3.485822 1651A 3.498432 1652A 3.498542 1653A 3.499700 1654A 3.508592 1655A 3.512264 1656A 3.512442 1657A 3.512760 1658A 3.528431 1659A 3.528512 1660A 3.533713 1661A 3.534311 1662A 3.534465 1663A 3.549251 1664A 3.549358 1665A 3.552938 1666A 3.559994 1667A 3.560107 1668A 3.561224 1669A 3.582767 1670A 3.582921 1671A 3.590379 1672A 3.599899 1673A 3.601294 1674A 3.601402 1675A 3.646440 1676A 3.646771 1677A 3.650179 1678A 3.661342 1679A 3.661481 1680A 3.661976 1681A 3.854845 1682A 3.856118 1683A 3.856467 1684A 4.018276 1685A 4.018752 1686A 4.020687 1687A 4.037030 1688A 4.057304 1689A 4.072497 1690A 4.072913 1691A 4.095005 1692A 4.095024 1693A 4.106324 1694A 4.112420 1695A 4.112840 1696A 4.132186 1697A 4.132393 1698A 4.133081 1699A 4.140369 1700A 4.140415 1701A 4.141962 1702A 4.159853 1703A 4.160609 1704A 4.160976 1705A 4.225048 1706A 4.225657 1707A 4.233591 1708A 4.276498 1709A 4.370723 1710A 4.370907 1711A 4.399498 1712A 4.444069 1713A 4.451445 1714A 4.451698 1715A 4.479298 1716A 4.479666 1717A 4.481448 1718A 4.482949 1719A 4.483133 1720A 4.511799 1721A 4.590107 1722A 4.590636 1723A 4.603373 1724A 4.652336 1725A 4.652365 1726A 4.698982 1727A 4.699286 1728A 4.754564 1729A 4.769021 1730A 4.769187 1731A 4.819219 1732A 4.819589 1733A 4.859698 1734A 4.906508 1735A 4.936484 1736A 4.936660 1737A 4.959191 1738A 5.278939 1739A 5.297223 1740A 5.298522 1741A 5.302317 1742A 5.302804 1743A 5.304496 1744A 5.316128 1745A 5.317105 1746A 5.323780 1747A 14.321022 1748A 27.936053 1749A 27.936470 1750A 28.002565 1751A 160.745740 Final Occupation by Irrep: A DOCC [ 364 ] @DF-RHF Final Energy: -4370.92207658237476 => Energetics <= Nuclear Repulsion Energy = 19078.3312907172949053 One-Electron Energy = -43983.1006966002751142 Two-Electron Energy = 20533.8473293006063614 Total Energy = -4370.9220765823738475 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.8301 Y: 0.1416 Z: -58.1648 Electronic Dipole Moment: [e a0] X: 0.8244 Y: -0.1604 Z: 55.7477 Dipole Moment: [e a0] X: -0.0058 Y: -0.0188 Z: -2.4171 Total: 2.4171 Dipole Moment: [D] X: -0.0146 Y: -0.0477 Z: -6.1435 Total: 6.1437 *** tstop() called on c04n11-ib at Fri Jun 12 03:44:11 2020 Module time: user time = 14171.76 seconds = 236.20 minutes system time = 476.07 seconds = 7.93 minutes total time = 1170 seconds = 19.50 minutes Total time: user time = 31999.49 seconds = 533.32 minutes system time = 1063.42 seconds = 17.72 minutes total time = 2662 seconds = 44.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS5D6BB23E Role: ORBITAL Keyword: BASIS atoms 1-2, 60-77, 86, 89, 92 entry N line 128 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 111 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 44 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 36 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz.gbs atoms 85, 88, 91 entry O line 145 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/6-31g_d_.gbs atoms 195 entry CL line 944 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 38146 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(N) 0.008642450737 -0.008020702543 -3.944555581878 14.003074004430 Gh(N) 0.009642450737 -0.000020702543 4.905444418122 14.003074004430 Gh(C) 1.228642450737 0.689979297457 -4.344555581878 12.000000000000 Gh(H) 1.048642450737 1.762979297457 -4.213555581878 1.007825032230 Gh(H) 1.481642450737 0.539979297457 -5.409555581878 1.007825032230 Gh(C) 0.002642450737 -1.414020702543 -4.341555581878 12.000000000000 Gh(H) 1.021642450737 -1.795020702543 -4.207555581878 1.007825032230 Gh(H) -0.251357549263 -1.561020702543 -5.406555581878 1.007825032230 Gh(C) -1.206357549263 0.698979297457 -4.343555581878 12.000000000000 Gh(H) -2.045357549263 0.007979297457 -4.209555581878 1.007825032230 Gh(H) -1.205357549263 0.990979297457 -5.408555581878 1.007825032230 Gh(C) -1.388357549263 -0.138020702543 5.311444418122 12.000000000000 Gh(H) -1.863357549263 0.838979297457 5.173444418122 1.007825032230 Gh(H) -1.504357549263 -0.403020702543 6.377444418122 1.007825032230 Gh(C) 0.829642450737 -1.142020702543 5.310444418122 12.000000000000 Gh(H) 0.221642450737 -2.042020702543 5.172444418122 1.007825032230 Gh(H) 1.117642450737 -1.110020702543 6.376444418122 1.007825032230 Gh(C) 0.589642450737 1.280979297457 5.308444418122 12.000000000000 Gh(H) 1.673642450737 1.203979297457 5.169444418122 1.007825032230 Gh(H) 0.418642450737 1.514979297457 6.374444418122 1.007825032230 Gh(C) -2.045357549263 -1.331020702543 3.110444418122 12.000000000000 Gh(H) -1.504357549263 -0.806020702543 2.334444418122 1.007825032230 Gh(C) 2.387642450737 -0.155020702543 -2.186555581878 12.000000000000 Gh(H) 1.592642450737 -0.294020702543 -1.466555581878 1.007825032230 Gh(C) -1.311357549263 -1.990020702543 -2.183555581878 12.000000000000 Gh(H) -1.032357549263 -1.231020702543 -1.464555581878 1.007825032230 Gh(C) -1.050357549263 2.128979297457 -2.187555581878 12.000000000000 Gh(H) -0.531357549263 1.509979297457 -1.467555581878 1.007825032230 Gh(C) 2.189642450737 -1.115020702543 3.108444418122 12.000000000000 Gh(H) 1.463642450737 -0.914020702543 2.332444418122 1.007825032230 Gh(C) -0.116357549263 2.442979297457 3.106444418122 12.000000000000 Gh(H) 0.070642450737 1.711979297457 2.331444418122 1.007825032230 Gh(C) -1.386357549263 4.139979297457 -0.718555581878 12.000000000000 Gh(C) -1.604357549263 5.515979297457 -0.778555581878 12.000000000000 Gh(C) -1.082357549263 3.507979297457 0.488444418122 12.000000000000 Gh(C) -1.546357549263 6.273979297457 0.391444418122 12.000000000000 Gh(H) -1.822357549263 5.970979297457 -1.734555581878 1.007825032230 Gh(C) -0.968357549263 4.294979297457 1.637444418122 12.000000000000 Gh(H) -0.938357549263 2.432979297457 0.530444418122 1.007825032230 Gh(C) -1.194357549263 5.671979297457 1.600444418122 12.000000000000 Gh(H) -1.094357549263 6.263979297457 2.499444418122 1.007825032230 Gh(C) -2.889357549263 -3.279020702543 -0.712555581878 12.000000000000 Gh(C) -2.489357549263 -2.701020702543 0.493444418122 12.000000000000 Gh(C) -3.978357549263 -4.147020702543 -0.773555581878 12.000000000000 Gh(C) -3.231357549263 -2.990020702543 1.643444418122 12.000000000000 Gh(H) -1.626357549263 -2.045020702543 0.535444418122 1.007825032230 Gh(C) -4.667357549263 -4.470020702543 0.396444418122 12.000000000000 Gh(H) -4.266357549263 -4.560020702543 -1.729555581878 1.007825032230 Gh(C) -4.317357549263 -3.866020702543 1.605444418122 12.000000000000 Gh(H) -4.884357549263 -4.069020702543 2.503444418122 1.007825032230 Gh(C) 4.296642450737 -0.869020702543 -0.715555581878 12.000000000000 Gh(C) 3.596642450737 -0.813020702543 0.490444418122 12.000000000000 Gh(C) 5.595642450737 -1.370020702543 -0.775555581878 12.000000000000 Gh(C) 4.220642450737 -1.304020702543 1.641444418122 12.000000000000 Gh(H) 2.594642450737 -0.399020702543 0.532444418122 1.007825032230 Gh(C) 6.222642450737 -1.797020702543 0.396444418122 12.000000000000 Gh(H) 6.098642450737 -1.411020702543 -1.730555581878 1.007825032230 Gh(C) 5.525642450737 -1.798020702543 1.604444418122 12.000000000000 Gh(H) 5.987642450737 -2.181020702543 2.504444418122 1.007825032230 Gh(N) 3.700642450737 -0.391020702543 -1.910555581878 14.003074004430 Gh(N) -2.174357549263 -3.006020702543 -1.906555581878 14.003074004430 Gh(N) -1.503357549263 3.383979297457 -1.912555581878 14.003074004430 Gh(N) 4.476642450737 -0.119020702543 -3.000555581878 14.003074004430 Gh(N) -2.328357549263 -3.816020702543 -2.995555581878 14.003074004430 Gh(N) -2.128357549263 3.917979297457 -3.002555581878 14.003074004430 Gh(N) 3.678642450737 0.271979297457 -3.953555581878 14.003074004430 Gh(N) -1.589357549263 -3.324020702543 -3.949555581878 14.003074004430 Gh(N) -2.069357549263 3.030979297457 -3.954555581878 14.003074004430 Gh(N) 3.519642450737 -1.300020702543 2.874444418122 14.003074004430 Gh(N) -2.876357549263 -2.386020702543 2.875444418122 14.003074004430 Gh(N) -0.619357549263 3.687979297457 2.870444418122 14.003074004430 Gh(N) 4.188642450737 -1.517020702543 4.045444418122 14.003074004430 Gh(N) -3.402357549263 -2.852020702543 4.046444418122 14.003074004430 Gh(N) -0.762357549263 4.376979297457 4.041444418122 14.003074004430 Gh(N) 3.308642450737 -1.473020702543 5.004444418122 14.003074004430 Gh(N) -2.922357549263 -2.113020702543 5.004444418122 14.003074004430 Gh(N) -0.360357549263 3.593979297457 5.000444418122 14.003074004430 Gh(C) 2.068642450737 -1.234020702543 4.475444418122 12.000000000000 Gh(C) -2.089357549263 -1.164020702543 4.476444418122 12.000000000000 Gh(C) 0.049642450737 2.398979297457 4.473444418122 12.000000000000 Gh(C) 2.389642450737 0.267979297457 -3.497555581878 12.000000000000 Gh(C) -0.944357549263 -2.206020702543 -3.493555581878 12.000000000000 Gh(C) -1.420357549263 1.916979297457 -3.497555581878 12.000000000000 Gh(C) 7.615642450737 -2.375020702543 0.382444418122 12.000000000000 Gh(O) 7.816642450737 -3.448020702543 0.953444418122 15.994914619570 Gh(N) 8.600642450737 -1.695020702543 -0.290555581878 14.003074004430 Gh(C) -1.746357549263 7.768979297457 0.377444418122 12.000000000000 Gh(O) -0.917357549263 8.481979297457 0.944444418122 15.994914619570 Gh(N) -2.833357549263 8.276979297457 -0.290555581878 14.003074004430 Gh(C) -5.872357549263 -5.376020702543 0.382444418122 12.000000000000 Gh(O) -6.899357549263 -5.003020702543 0.952444418122 15.994914619570 Gh(N) -5.785357549263 -6.572020702543 -0.286555581878 14.003074004430 Gh(C) -2.948357549263 9.739979297457 -0.458555581878 12.000000000000 Gh(C) -3.138357549263 10.494979297457 0.868444418122 12.000000000000 Gh(C) -1.787357549263 10.320979297457 -1.281555581878 12.000000000000 Gh(H) -3.858357549263 9.890979297457 -1.047555581878 1.007825032230 Gh(C) -3.337357549263 11.994979297457 0.611444418122 12.000000000000 Gh(H) -2.255357549263 10.330979297457 1.491444418122 1.007825032230 Gh(H) -3.999357549263 10.079979297457 1.404444418122 1.007825032230 Gh(C) -1.992357549263 11.821979297457 -1.523555581878 12.000000000000 Gh(H) -0.852357549263 10.151979297457 -0.741555581878 1.007825032230 Gh(H) -1.719357549263 9.781979297457 -2.234555581878 1.007825032230 Gh(C) -2.177357549263 12.581979297457 -0.203555581878 12.000000000000 Gh(H) -3.441357549263 12.525979297457 1.566444418122 1.007825032230 Gh(H) -4.278357549263 12.152979297457 0.061444418122 1.007825032230 Gh(H) -1.141357549263 12.228979297457 -2.083555581878 1.007825032230 Gh(H) -2.882357549263 11.974979297457 -2.152555581878 1.007825032230 Gh(H) -2.347357549263 13.647979297457 -0.397555581878 1.007825032230 Gh(H) -1.251357549263 12.508979297457 0.385444418122 1.007825032230 Gh(C) 9.923642450737 -2.333020702543 -0.455555581878 12.000000000000 Gh(C) 10.673642450737 -2.541020702543 0.871444418122 12.000000000000 Gh(C) 9.841642450737 -3.632020702543 -1.271555581878 12.000000000000 Gh(H) 10.511642450737 -1.625020702543 -1.049555581878 1.007825032230 Gh(C) 12.070642450737 -3.123020702543 0.615444418122 12.000000000000 Gh(H) 10.088642450737 -3.219020702543 1.498444418122 1.007825032230 Gh(H) 10.747642450737 -1.585020702543 1.402444418122 1.007825032230 Gh(C) 11.241642450737 -4.211020702543 -1.512555581878 12.000000000000 Gh(H) 9.226642450737 -4.354020702543 -0.727555581878 1.007825032230 Gh(H) 9.340642450737 -3.425020702543 -2.225555581878 1.007825032230 Gh(C) 11.993642450737 -4.425020702543 -0.192555581878 12.000000000000 Gh(H) 12.583642450737 -3.294020702543 1.569444418122 1.007825032230 Gh(H) 12.677642450737 -2.391020702543 0.060444418122 1.007825032230 Gh(H) 11.165642450737 -5.155020702543 -2.067555581878 1.007825032230 Gh(H) 11.820642450737 -3.522020702543 -2.146555581878 1.007825032230 Gh(H) 13.001642450737 -4.814020702543 -0.386555581878 1.007825032230 Gh(H) 11.467642450737 -5.186020702543 0.401444418122 1.007825032230 Gh(C) 8.468642450737 -0.295020702543 -0.732555581878 12.000000000000 Gh(C) 9.436642450737 0.652979297457 -0.004555581878 12.000000000000 Gh(C) 8.588642450737 -0.142020702543 -2.257555581878 12.000000000000 Gh(H) 7.465642450737 0.024979297457 -0.452555581878 1.007825032230 Gh(C) 9.171642450737 2.106979297457 -0.424555581878 12.000000000000 Gh(H) 10.476642450737 0.391979297457 -0.240555581878 1.007825032230 Gh(H) 9.312642450737 0.533979297457 1.078444418122 1.007825032230 Gh(C) 8.324642450737 1.309979297457 -2.677555581878 12.000000000000 Gh(H) 9.594642450737 -0.441020702543 -2.583555581878 1.007825032230 Gh(H) 7.880642450737 -0.813020702543 -2.755555581878 1.007825032230 Gh(C) 9.262642450737 2.279979297457 -1.946555581878 12.000000000000 Gh(H) 9.878642450737 2.775979297457 0.081444418122 1.007825032230 Gh(H) 8.166642450737 2.398979297457 -0.087555581878 1.007825032230 Gh(H) 8.438642450737 1.410979297457 -3.762555581878 1.007825032230 Gh(H) 7.278642450737 1.557979297457 -2.451555581878 1.007825032230 Gh(H) 9.029642450737 3.315979297457 -2.223555581878 1.007825032230 Gh(H) 10.297642450737 2.091979297457 -2.268555581878 1.007825032230 Gh(C) -7.005357549263 -7.387020702543 -0.455555581878 12.000000000000 Gh(C) -7.571357549263 -7.928020702543 0.868444418122 12.000000000000 Gh(C) -8.080357549263 -6.658020702543 -1.277555581878 12.000000000000 Gh(H) -6.692357549263 -8.253020702543 -1.048555581878 1.007825032230 Gh(C) -8.781357549263 -8.836020702543 0.607444418122 12.000000000000 Gh(H) -7.861357549263 -7.080020702543 1.494444418122 1.007825032230 Gh(H) -6.787357549263 -8.477020702543 1.402444418122 1.007825032230 Gh(C) -9.289357549263 -7.571020702543 -1.522555581878 12.000000000000 Gh(H) -8.392357549263 -5.761020702543 -0.734555581878 1.007825032230 Gh(H) -7.643357549263 -6.332020702543 -2.229555581878 1.007825032230 Gh(C) -9.861357549263 -8.109020702543 -0.204555581878 12.000000000000 Gh(H) -9.193357549263 -9.191020702543 1.560444418122 1.007825032230 Gh(H) -8.457357549263 -9.731020702543 0.054444418122 1.007825032230 Gh(H) -10.060357549263 -7.027020702543 -2.081555581878 1.007825032230 Gh(H) -8.985357549263 -8.420020702543 -2.154555581878 1.007825032230 Gh(H) -10.707357549263 -8.779020702543 -0.401555581878 1.007825032230 Gh(H) -10.251357549263 -7.269020702543 0.387444418122 1.007825032230 Gh(C) -4.510357549263 -7.171020702543 -0.721555581878 12.000000000000 Gh(C) -4.190357549263 -8.485020702543 0.010444418122 12.000000000000 Gh(C) -4.432357549263 -7.355020702543 -2.245555581878 12.000000000000 Gh(H) -3.726357549263 -6.469020702543 -0.437555581878 1.007825032230 Gh(C) -2.800357549263 -8.996020702543 -0.401555581878 12.000000000000 Gh(H) -4.942357549263 -9.249020702543 -0.228555581878 1.007825032230 Gh(H) -4.235357549263 -8.317020702543 1.092444418122 1.007825032230 Gh(C) -3.044357549263 -7.864020702543 -2.656555581878 12.000000000000 Gh(H) -5.198357549263 -8.071020702543 -2.572555581878 1.007825032230 Gh(H) -4.650357549263 -6.406020702543 -2.746555581878 1.007825032230 Gh(C) -2.689357549263 -9.164020702543 -1.922555581878 12.000000000000 Gh(H) -2.585357549263 -9.944020702543 0.106444418122 1.007825032230 Gh(H) -2.040357549263 -8.279020702543 -0.060555581878 1.007825032230 Gh(H) -3.009357549263 -8.015020702543 -3.742555581878 1.007825032230 Gh(H) -2.301357549263 -7.089020702543 -2.428555581878 1.007825032230 Gh(H) -1.677357549263 -9.490020702543 -2.193555581878 1.007825032230 Gh(H) -3.375357549263 -9.961020702543 -2.246555581878 1.007825032230 Gh(C) -3.979357549263 7.456979297457 -0.723555581878 12.000000000000 Gh(C) -5.282357549263 7.821979297457 0.009444418122 12.000000000000 Gh(C) -4.179357549263 7.475979297457 -2.247555581878 12.000000000000 Gh(H) -3.750357549263 6.430979297457 -0.438555581878 1.007825032230 Gh(C) -6.407357549263 6.858979297457 -0.398555581878 12.000000000000 Gh(H) -5.580357549263 8.850979297457 -0.231555581878 1.007825032230 Gh(H) -5.111357549263 7.780979297457 1.091444418122 1.007825032230 Gh(C) -5.305357549263 6.515979297457 -2.655555581878 12.000000000000 Gh(H) -4.427357549263 8.494979297457 -2.576555581878 1.007825032230 Gh(H) -3.246357549263 7.198979297457 -2.748555581878 1.007825032230 Gh(C) -6.611357549263 6.842979297457 -1.919555581878 12.000000000000 Gh(H) -7.338357549263 7.135979297457 0.110444418122 1.007825032230 Gh(H) -6.153357549263 5.845979297457 -0.057555581878 1.007825032230 Gh(H) -5.455357549263 6.558979297457 -3.741555581878 1.007825032230 Gh(H) -4.992357549263 5.487979297457 -2.427555581878 1.007825032230 Gh(H) -7.391357549263 6.119979297457 -2.189555581878 1.007825032230 Gh(H) -6.971357549263 7.830979297457 -2.244555581878 1.007825032230 CL 0.009642450737 -0.004020702543 0.470444418122 34.968852682000 Running in c1 symmetry. Rotational constants: A = 0.00037 B = 0.00037 C = 0.00023 [cm^-1] Rotational constants: A = 11.09706 B = 11.03407 C = 6.87152 [MHz] Nuclear repulsion = 0.000000000000000 Charge = -1 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> 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: ANONYMOUS5D6BB23E Blend: 6-31G(D) + JUN-CC-PVTZ Number of shells: 843 Number of basis function: 1751 Number of Cartesian functions: 1867 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS5D6BB23E AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2, 60-77, 86, 89, 92 entry N line 171 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 121 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 51 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 70 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-jkfit.gbs atoms 85, 88, 91 entry O line 221 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 195 entry CL line 788 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1751 1751 0 0 0 0 ------------------------------------------------------- Total 1751 1751 9 9 9 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 28610 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS5D6BB23E AUX) Blend: CC-PVDZ-JKFIT + JUN-CC-PVTZ-JKFIT Number of shells: 3311 Number of basis function: 9409 Number of Cartesian functions: 10761 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.3903624076E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -459.11248998003003 -4.59112e+02 0.00000e+00 @DF-RHF iter 1: -459.51390279451789 -4.01413e-01 1.70425e-04 DIIS @DF-RHF iter 2: -459.56479565078877 -5.08929e-02 8.72008e-05 DIIS @DF-RHF iter 3: -459.57348711510997 -8.69146e-03 6.11342e-06 DIIS @DF-RHF iter 4: -459.57354538424767 -5.82691e-05 1.19546e-06 DIIS @DF-RHF iter 5: -459.57354910047064 -3.71622e-06 1.22066e-07 DIIS @DF-RHF iter 6: -459.57354917892314 -7.84525e-08 8.88082e-09 DIIS @DF-RHF iter 7: -459.57354917940160 -4.78451e-10 9.11470e-10 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -104.506639 2A -10.229890 3A -7.695937 4A -7.695937 5A -7.695927 6A -0.733464 7A -0.150305 8A -0.150299 9A -0.150299 Virtual: 10A 0.114283 11A 0.114300 12A 0.114318 13A 0.140681 14A 0.140716 15A 0.140746 16A 0.177745 17A 0.179041 18A 0.179065 19A 0.182361 20A 0.183959 21A 0.187979 22A 0.187999 23A 0.188446 24A 0.203012 25A 0.203029 26A 0.204851 27A 0.215125 28A 0.215153 29A 0.215506 30A 0.224374 31A 0.224392 32A 0.225310 33A 0.230984 34A 0.231040 35A 0.237302 36A 0.240759 37A 0.240784 38A 0.252476 39A 0.253416 40A 0.253449 41A 0.267205 42A 0.267234 43A 0.267922 44A 0.271176 45A 0.274762 46A 0.274808 47A 0.276976 48A 0.279553 49A 0.279588 50A 0.288973 51A 0.289002 52A 0.291594 53A 0.291666 54A 0.295348 55A 0.296229 56A 0.307513 57A 0.308269 58A 0.308295 59A 0.311829 60A 0.317802 61A 0.317810 62A 0.321995 63A 0.324044 64A 0.324075 65A 0.327958 66A 0.328007 67A 0.329346 68A 0.330981 69A 0.332823 70A 0.332847 71A 0.336664 72A 0.336715 73A 0.336930 74A 0.341373 75A 0.341394 76A 0.344843 77A 0.347872 78A 0.347937 79A 0.355546 80A 0.358922 81A 0.358991 82A 0.365269 83A 0.369763 84A 0.369819 85A 0.371820 86A 0.372595 87A 0.372624 88A 0.378359 89A 0.379722 90A 0.379761 91A 0.382212 92A 0.384916 93A 0.384936 94A 0.385762 95A 0.386267 96A 0.391236 97A 0.391284 98A 0.392799 99A 0.392840 100A 0.397617 101A 0.400027 102A 0.400108 103A 0.403108 104A 0.407054 105A 0.407132 106A 0.410754 107A 0.414765 108A 0.414783 109A 0.418023 110A 0.419585 111A 0.419653 112A 0.421803 113A 0.421850 114A 0.426570 115A 0.427799 116A 0.429533 117A 0.429581 118A 0.430217 119A 0.438119 120A 0.438186 121A 0.442334 122A 0.444117 123A 0.446178 124A 0.446293 125A 0.455884 126A 0.459084 127A 0.459161 128A 0.460756 129A 0.463477 130A 0.463824 131A 0.463875 132A 0.469690 133A 0.472259 134A 0.476008 135A 0.476017 136A 0.480382 137A 0.482273 138A 0.482333 139A 0.485473 140A 0.485507 141A 0.490955 142A 0.491030 143A 0.491989 144A 0.498792 145A 0.500437 146A 0.500480 147A 0.503321 148A 0.514426 149A 0.514511 150A 0.514687 151A 0.515798 152A 0.520435 153A 0.520467 154A 0.527109 155A 0.527115 156A 0.527879 157A 0.528602 158A 0.528632 159A 0.534431 160A 0.539301 161A 0.539356 162A 0.540824 163A 0.542244 164A 0.547230 165A 0.547288 166A 0.551282 167A 0.551491 168A 0.551503 169A 0.556315 170A 0.559713 171A 0.559762 172A 0.563364 173A 0.563396 174A 0.563972 175A 0.568894 176A 0.568920 177A 0.573282 178A 0.576062 179A 0.576088 180A 0.586684 181A 0.586844 182A 0.586848 183A 0.587968 184A 0.588891 185A 0.588904 186A 0.590506 187A 0.593563 188A 0.593590 189A 0.597586 190A 0.597619 191A 0.603674 192A 0.605505 193A 0.607032 194A 0.607076 195A 0.615119 196A 0.615193 197A 0.616135 198A 0.617487 199A 0.617505 200A 0.618116 201A 0.621478 202A 0.621490 203A 0.621494 204A 0.625513 205A 0.626580 206A 0.626651 207A 0.629978 208A 0.633027 209A 0.633050 210A 0.637563 211A 0.639688 212A 0.639748 213A 0.641614 214A 0.645315 215A 0.645365 216A 0.647175 217A 0.649496 218A 0.649559 219A 0.650177 220A 0.652511 221A 0.652537 222A 0.654388 223A 0.657354 224A 0.657450 225A 0.659848 226A 0.661308 227A 0.661357 228A 0.663869 229A 0.663913 230A 0.664065 231A 0.666741 232A 0.673676 233A 0.673799 234A 0.675316 235A 0.679580 236A 0.679680 237A 0.680807 238A 0.680839 239A 0.683400 240A 0.685428 241A 0.685504 242A 0.685997 243A 0.691075 244A 0.691197 245A 0.691266 246A 0.693280 247A 0.693319 248A 0.694946 249A 0.696031 250A 0.696081 251A 0.699168 252A 0.701287 253A 0.701302 254A 0.701552 255A 0.703810 256A 0.703838 257A 0.707539 258A 0.707815 259A 0.707876 260A 0.714512 261A 0.716815 262A 0.716849 263A 0.719303 264A 0.723401 265A 0.723440 266A 0.726983 267A 0.732389 268A 0.732491 269A 0.733451 270A 0.739131 271A 0.739172 272A 0.740004 273A 0.750793 274A 0.750881 275A 0.750954 276A 0.756281 277A 0.757534 278A 0.757712 279A 0.764524 280A 0.765452 281A 0.766788 282A 0.766911 283A 0.769090 284A 0.769147 285A 0.771400 286A 0.771426 287A 0.774705 288A 0.774731 289A 0.777203 290A 0.779600 291A 0.779643 292A 0.782795 293A 0.782837 294A 0.783814 295A 0.791019 296A 0.793379 297A 0.795322 298A 0.795379 299A 0.798234 300A 0.799839 301A 0.799897 302A 0.802417 303A 0.803499 304A 0.803531 305A 0.809281 306A 0.809387 307A 0.809457 308A 0.812550 309A 0.812632 310A 0.825252 311A 0.827611 312A 0.827697 313A 0.829677 314A 0.829707 315A 0.831592 316A 0.833105 317A 0.835001 318A 0.835072 319A 0.839853 320A 0.840661 321A 0.840701 322A 0.841859 323A 0.843528 324A 0.848255 325A 0.848264 326A 0.853543 327A 0.853675 328A 0.855758 329A 0.855822 330A 0.855850 331A 0.858440 332A 0.859553 333A 0.859611 334A 0.862179 335A 0.862290 336A 0.862801 337A 0.865004 338A 0.868124 339A 0.871182 340A 0.871364 341A 0.877252 342A 0.877319 343A 0.882362 344A 0.884527 345A 0.884575 346A 0.887018 347A 0.891379 348A 0.891460 349A 0.892048 350A 0.894220 351A 0.894259 352A 0.896668 353A 0.901625 354A 0.902145 355A 0.902219 356A 0.905411 357A 0.906117 358A 0.906197 359A 0.907541 360A 0.911668 361A 0.911753 362A 0.914619 363A 0.914669 364A 0.917122 365A 0.921028 366A 0.921291 367A 0.921368 368A 0.926720 369A 0.927633 370A 0.927657 371A 0.929511 372A 0.929598 373A 0.931230 374A 0.933859 375A 0.935369 376A 0.935412 377A 0.937848 378A 0.938364 379A 0.938391 380A 0.944217 381A 0.944283 382A 0.951033 383A 0.952538 384A 0.954255 385A 0.954326 386A 0.960284 387A 0.960400 388A 0.963624 389A 0.965793 390A 0.965853 391A 0.971352 392A 0.971404 393A 0.972050 394A 0.976302 395A 0.982191 396A 0.982909 397A 0.982950 398A 0.985815 399A 0.992350 400A 0.992527 401A 0.997451 402A 1.003387 403A 1.003494 404A 1.006004 405A 1.012093 406A 1.012208 407A 1.023796 408A 1.023856 409A 1.026189 410A 1.028301 411A 1.033591 412A 1.033631 413A 1.034594 414A 1.038947 415A 1.039124 416A 1.042598 417A 1.046526 418A 1.046636 419A 1.052262 420A 1.054252 421A 1.054356 422A 1.058999 423A 1.059058 424A 1.061194 425A 1.062884 426A 1.063502 427A 1.063540 428A 1.068639 429A 1.072533 430A 1.072688 431A 1.076479 432A 1.085322 433A 1.086183 434A 1.086239 435A 1.091893 436A 1.092080 437A 1.095809 438A 1.100124 439A 1.103476 440A 1.106919 441A 1.107098 442A 1.116263 443A 1.116388 444A 1.127240 445A 1.130183 446A 1.130342 447A 1.136364 448A 1.136544 449A 1.141434 450A 1.149965 451A 1.150230 452A 1.151490 453A 1.157224 454A 1.169154 455A 1.169238 456A 1.177122 457A 1.188811 458A 1.189945 459A 1.190003 460A 1.198838 461A 1.199028 462A 1.199651 463A 1.201168 464A 1.201303 465A 1.207815 466A 1.215867 467A 1.215920 468A 1.220231 469A 1.229590 470A 1.229735 471A 1.231224 472A 1.245722 473A 1.248131 474A 1.248304 475A 1.249333 476A 1.253546 477A 1.253635 478A 1.262468 479A 1.262609 480A 1.265664 481A 1.267359 482A 1.267578 483A 1.275043 484A 1.275084 485A 1.279999 486A 1.288517 487A 1.295099 488A 1.295135 489A 1.298985 490A 1.299053 491A 1.302091 492A 1.307302 493A 1.311061 494A 1.311345 495A 1.311450 496A 1.324643 497A 1.324736 498A 1.338770 499A 1.347436 500A 1.347479 501A 1.349886 502A 1.364644 503A 1.364894 504A 1.385508 505A 1.386151 506A 1.386315 507A 1.393158 508A 1.393370 509A 1.395255 510A 1.401217 511A 1.412016 512A 1.412116 513A 1.414664 514A 1.424232 515A 1.424349 516A 1.429661 517A 1.439908 518A 1.439997 519A 1.449260 520A 1.449521 521A 1.455580 522A 1.463849 523A 1.476265 524A 1.476605 525A 1.476617 526A 1.489149 527A 1.489456 528A 1.509680 529A 1.509964 530A 1.514972 531A 1.539939 532A 1.548374 533A 1.548544 534A 1.581438 535A 1.589044 536A 1.589271 537A 1.599755 538A 1.611489 539A 1.611650 540A 1.631562 541A 1.631870 542A 1.635045 543A 1.652873 544A 1.653053 545A 1.669497 546A 1.669660 547A 1.671318 548A 1.679809 549A 1.713315 550A 1.713640 551A 1.749240 552A 1.749559 553A 1.760602 554A 1.760807 555A 1.770029 556A 1.782570 557A 1.784960 558A 1.785048 559A 1.794418 560A 1.805478 561A 1.805536 562A 1.826793 563A 1.826837 564A 1.827002 565A 1.830972 566A 1.832673 567A 1.832686 568A 1.841804 569A 1.842005 570A 1.855138 571A 1.855245 572A 1.855757 573A 1.862527 574A 1.868320 575A 1.891545 576A 1.891966 577A 1.910552 578A 1.910960 579A 1.916150 580A 1.950591 581A 1.956229 582A 1.961190 583A 1.961244 584A 1.967020 585A 1.973791 586A 1.973995 587A 1.980404 588A 1.989106 589A 1.989300 590A 1.989448 591A 2.005208 592A 2.005276 593A 2.005600 594A 2.030505 595A 2.030973 596A 2.030995 597A 2.032083 598A 2.032118 599A 2.033242 600A 2.040367 601A 2.040678 602A 2.040899 603A 2.048789 604A 2.048873 605A 2.049203 606A 2.061314 607A 2.061335 608A 2.061832 609A 2.068288 610A 2.068378 611A 2.070885 612A 2.083193 613A 2.083258 614A 2.083625 615A 2.091854 616A 2.092563 617A 2.092644 618A 2.097863 619A 2.098028 620A 2.102965 621A 2.109806 622A 2.115402 623A 2.115491 624A 2.115924 625A 2.121711 626A 2.125437 627A 2.125471 628A 2.131530 629A 2.131550 630A 2.139673 631A 2.139840 632A 2.139875 633A 2.148217 634A 2.150030 635A 2.150308 636A 2.165032 637A 2.165189 638A 2.165662 639A 2.184321 640A 2.184331 641A 2.185218 642A 2.186034 643A 2.186191 644A 2.189893 645A 2.190622 646A 2.190778 647A 2.191224 648A 2.197335 649A 2.197409 650A 2.198495 651A 2.204837 652A 2.204914 653A 2.204997 654A 2.220418 655A 2.220477 656A 2.220851 657A 2.222953 658A 2.223011 659A 2.223669 660A 2.234088 661A 2.234181 662A 2.235841 663A 2.239299 664A 2.239407 665A 2.266259 666A 2.266435 667A 2.266543 668A 2.279333 669A 2.279496 670A 2.293964 671A 2.294337 672A 2.294400 673A 2.301294 674A 2.301781 675A 2.306391 676A 2.312233 677A 2.312714 678A 2.321552 679A 2.332457 680A 2.332497 681A 2.333355 682A 2.335998 683A 2.341208 684A 2.341284 685A 2.341753 686A 2.349211 687A 2.364524 688A 2.364640 689A 2.364931 690A 2.376962 691A 2.377029 692A 2.377106 693A 2.388842 694A 2.389453 695A 2.389529 696A 2.404607 697A 2.405352 698A 2.405542 699A 2.416370 700A 2.430494 701A 2.435399 702A 2.435497 703A 2.438704 704A 2.448825 705A 2.449013 706A 2.451967 707A 2.461111 708A 2.461161 709A 2.463774 710A 2.481485 711A 2.481589 712A 2.488664 713A 2.488786 714A 2.491214 715A 2.496185 716A 2.496273 717A 2.499576 718A 2.511654 719A 2.511746 720A 2.511816 721A 2.520390 722A 2.520490 723A 2.521085 724A 2.526542 725A 2.526641 726A 2.532250 727A 2.533493 728A 2.533520 729A 2.535228 730A 2.535892 731A 2.536103 732A 2.546418 733A 2.548394 734A 2.548460 735A 2.551461 736A 2.554590 737A 2.556549 738A 2.556563 739A 2.561159 740A 2.561251 741A 2.565243 742A 2.569106 743A 2.572452 744A 2.577992 745A 2.578234 746A 2.587702 747A 2.587733 748A 2.594520 749A 2.599236 750A 2.603214 751A 2.603464 752A 2.606917 753A 2.607013 754A 2.610931 755A 2.613884 756A 2.613976 757A 2.616933 758A 2.616962 759A 2.618911 760A 2.625038 761A 2.625177 762A 2.630042 763A 2.631170 764A 2.638120 765A 2.638291 766A 2.646002 767A 2.646072 768A 2.648191 769A 2.651740 770A 2.651819 771A 2.652970 772A 2.657891 773A 2.659910 774A 2.659950 775A 2.662457 776A 2.662476 777A 2.662997 778A 2.665652 779A 2.665696 780A 2.667278 781A 2.678374 782A 2.678426 783A 2.680955 784A 2.681029 785A 2.681465 786A 2.686884 787A 2.690662 788A 2.690772 789A 2.691436 790A 2.693165 791A 2.697677 792A 2.697705 793A 2.704792 794A 2.705043 795A 2.705079 796A 2.707480 797A 2.707599 798A 2.707702 799A 2.710398 800A 2.710419 801A 2.714097 802A 2.714204 803A 2.716603 804A 2.723097 805A 2.723549 806A 2.723615 807A 2.729733 808A 2.730295 809A 2.730409 810A 2.731091 811A 2.734442 812A 2.734529 813A 2.735088 814A 2.736995 815A 2.738546 816A 2.738623 817A 2.741053 818A 2.746052 819A 2.746189 820A 2.750114 821A 2.751066 822A 2.751230 823A 2.752999 824A 2.757000 825A 2.762592 826A 2.762647 827A 2.772241 828A 2.778394 829A 2.778546 830A 2.783151 831A 2.783745 832A 2.783855 833A 2.786496 834A 2.796117 835A 2.796312 836A 2.798537 837A 2.802900 838A 2.807553 839A 2.807716 840A 2.820065 841A 2.820225 842A 2.822792 843A 2.828307 844A 2.828390 845A 2.829188 846A 2.831362 847A 2.831484 848A 2.834350 849A 2.835122 850A 2.835235 851A 2.839524 852A 2.840335 853A 2.840455 854A 2.841471 855A 2.841551 856A 2.841815 857A 2.842391 858A 2.843733 859A 2.843870 860A 2.844004 861A 2.846495 862A 2.846576 863A 2.851763 864A 2.853964 865A 2.856390 866A 2.856451 867A 2.856630 868A 2.866285 869A 2.866446 870A 2.871967 871A 2.872511 872A 2.872599 873A 2.878153 874A 2.878984 875A 2.879023 876A 2.882466 877A 2.887471 878A 2.887556 879A 2.890532 880A 2.893103 881A 2.893209 882A 2.895193 883A 2.895290 884A 2.900068 885A 2.905017 886A 2.905073 887A 2.905589 888A 2.907582 889A 2.907786 890A 2.911716 891A 2.911969 892A 2.912620 893A 2.916097 894A 2.923101 895A 2.923198 896A 2.925628 897A 2.929936 898A 2.930017 899A 2.934856 900A 2.936086 901A 2.936225 902A 2.936946 903A 2.941326 904A 2.941524 905A 2.944012 906A 2.947527 907A 2.947559 908A 2.952545 909A 2.953584 910A 2.953623 911A 2.956006 912A 2.956081 913A 2.958629 914A 2.964738 915A 2.966074 916A 2.966161 917A 2.972513 918A 2.972593 919A 2.976885 920A 2.979267 921A 2.979442 922A 2.981152 923A 2.981233 924A 2.981373 925A 2.984422 926A 2.989096 927A 2.989132 928A 2.990143 929A 2.991438 930A 2.991545 931A 2.992531 932A 2.994989 933A 2.995118 934A 2.995592 935A 3.002071 936A 3.002255 937A 3.013247 938A 3.013299 939A 3.013891 940A 3.018835 941A 3.019809 942A 3.019862 943A 3.023899 944A 3.024036 945A 3.027079 946A 3.034527 947A 3.034748 948A 3.035006 949A 3.037206 950A 3.042120 951A 3.042185 952A 3.055405 953A 3.055859 954A 3.055927 955A 3.060215 956A 3.060331 957A 3.065060 958A 3.066297 959A 3.069684 960A 3.069751 961A 3.074193 962A 3.078081 963A 3.078131 964A 3.082807 965A 3.083066 966A 3.087072 967A 3.088885 968A 3.088985 969A 3.090503 970A 3.095377 971A 3.098549 972A 3.098649 973A 3.104325 974A 3.109236 975A 3.109344 976A 3.111827 977A 3.113333 978A 3.113469 979A 3.118979 980A 3.118998 981A 3.120078 982A 3.121772 983A 3.121909 984A 3.123326 985A 3.123482 986A 3.123667 987A 3.124604 988A 3.130933 989A 3.131071 990A 3.132663 991A 3.133273 992A 3.133316 993A 3.139474 994A 3.141267 995A 3.141383 996A 3.146390 997A 3.148849 998A 3.148953 999A 3.152230 1000A 3.152354 1001A 3.153757 1002A 3.159164 1003A 3.159198 1004A 3.160353 1005A 3.162304 1006A 3.162439 1007A 3.162996 1008A 3.168397 1009A 3.177172 1010A 3.177215 1011A 3.178304 1012A 3.187911 1013A 3.188098 1014A 3.190193 1015A 3.192714 1016A 3.192822 1017A 3.196220 1018A 3.196291 1019A 3.197470 1020A 3.199198 1021A 3.199275 1022A 3.201328 1023A 3.206377 1024A 3.207504 1025A 3.207567 1026A 3.211228 1027A 3.211350 1028A 3.211423 1029A 3.214973 1030A 3.217061 1031A 3.217102 1032A 3.218160 1033A 3.218827 1034A 3.218916 1035A 3.221818 1036A 3.221967 1037A 3.222042 1038A 3.223147 1039A 3.223267 1040A 3.228065 1041A 3.228139 1042A 3.228828 1043A 3.234421 1044A 3.235165 1045A 3.235260 1046A 3.236849 1047A 3.238721 1048A 3.238735 1049A 3.241017 1050A 3.241321 1051A 3.241340 1052A 3.242914 1053A 3.246967 1054A 3.247212 1055A 3.255569 1056A 3.256067 1057A 3.256112 1058A 3.257929 1059A 3.259631 1060A 3.259677 1061A 3.262946 1062A 3.266560 1063A 3.266821 1064A 3.267193 1065A 3.271646 1066A 3.271758 1067A 3.272339 1068A 3.276668 1069A 3.276713 1070A 3.279236 1071A 3.284475 1072A 3.284543 1073A 3.286994 1074A 3.290275 1075A 3.290326 1076A 3.300796 1077A 3.302807 1078A 3.302833 1079A 3.304856 1080A 3.304906 1081A 3.305362 1082A 3.310496 1083A 3.311601 1084A 3.312461 1085A 3.312539 1086A 3.320711 1087A 3.320925 1088A 3.321549 1089A 3.324783 1090A 3.326134 1091A 3.326239 1092A 3.329999 1093A 3.330379 1094A 3.330472 1095A 3.335652 1096A 3.335840 1097A 3.340271 1098A 3.344030 1099A 3.344045 1100A 3.350478 1101A 3.358444 1102A 3.358784 1103A 3.362985 1104A 3.366077 1105A 3.366390 1106A 3.368043 1107A 3.368219 1108A 3.369423 1109A 3.371652 1110A 3.374017 1111A 3.374094 1112A 3.379302 1113A 3.384657 1114A 3.384784 1115A 3.392674 1116A 3.394718 1117A 3.394937 1118A 3.406771 1119A 3.408602 1120A 3.408896 1121A 3.410213 1122A 3.414207 1123A 3.414448 1124A 3.421467 1125A 3.421767 1126A 3.427081 1127A 3.427422 1128A 3.431607 1129A 3.436584 1130A 3.436616 1131A 3.439337 1132A 3.445639 1133A 3.445867 1134A 3.453902 1135A 3.465016 1136A 3.465294 1137A 3.465348 1138A 3.470183 1139A 3.470290 1140A 3.473338 1141A 3.473406 1142A 3.478485 1143A 3.480783 1144A 3.482555 1145A 3.482595 1146A 3.485328 1147A 3.485483 1148A 3.487442 1149A 3.498034 1150A 3.498196 1151A 3.501401 1152A 3.505282 1153A 3.505323 1154A 3.509071 1155A 3.511844 1156A 3.512065 1157A 3.514324 1158A 3.517451 1159A 3.517522 1160A 3.517661 1161A 3.519583 1162A 3.519745 1163A 3.526748 1164A 3.526826 1165A 3.534153 1166A 3.541344 1167A 3.541572 1168A 3.541958 1169A 3.543602 1170A 3.547949 1171A 3.548321 1172A 3.549536 1173A 3.552100 1174A 3.552154 1175A 3.554642 1176A 3.555359 1177A 3.555443 1178A 3.560282 1179A 3.561407 1180A 3.561553 1181A 3.565302 1182A 3.567216 1183A 3.567408 1184A 3.570243 1185A 3.571389 1186A 3.571500 1187A 3.575147 1188A 3.575885 1189A 3.576015 1190A 3.577939 1191A 3.578313 1192A 3.578447 1193A 3.580346 1194A 3.580634 1195A 3.580990 1196A 3.581309 1197A 3.582942 1198A 3.583089 1199A 3.584966 1200A 3.590388 1201A 3.590604 1202A 3.590777 1203A 3.600876 1204A 3.601034 1205A 3.601823 1206A 3.611551 1207A 3.611690 1208A 3.618186 1209A 3.623602 1210A 3.624069 1211A 3.624138 1212A 3.637182 1213A 3.637282 1214A 3.638085 1215A 3.638770 1216A 3.641200 1217A 3.641306 1218A 3.649472 1219A 3.652698 1220A 3.652752 1221A 3.657689 1222A 3.657906 1223A 3.658045 1224A 3.671046 1225A 3.671267 1226A 3.674227 1227A 3.677750 1228A 3.679040 1229A 3.679121 1230A 3.685121 1231A 3.685204 1232A 3.687544 1233A 3.689646 1234A 3.689761 1235A 3.691119 1236A 3.694211 1237A 3.694361 1238A 3.704965 1239A 3.705099 1240A 3.707109 1241A 3.710305 1242A 3.711995 1243A 3.712274 1244A 3.718452 1245A 3.718655 1246A 3.720219 1247A 3.730872 1248A 3.730939 1249A 3.733740 1250A 3.741455 1251A 3.742168 1252A 3.744234 1253A 3.744412 1254A 3.750186 1255A 3.752003 1256A 3.752053 1257A 3.757537 1258A 3.757666 1259A 3.758271 1260A 3.760162 1261A 3.768612 1262A 3.768738 1263A 3.773129 1264A 3.776166 1265A 3.776238 1266A 3.782021 1267A 3.782172 1268A 3.782257 1269A 3.792010 1270A 3.792115 1271A 3.797291 1272A 3.802885 1273A 3.802921 1274A 3.803704 1275A 3.817921 1276A 3.823141 1277A 3.823302 1278A 3.828287 1279A 3.828950 1280A 3.829118 1281A 3.829350 1282A 3.833886 1283A 3.834380 1284A 3.834454 1285A 3.846198 1286A 3.846333 1287A 3.846373 1288A 3.846795 1289A 3.848190 1290A 3.848260 1291A 3.852015 1292A 3.852147 1293A 3.852265 1294A 3.861878 1295A 3.865490 1296A 3.865586 1297A 3.865972 1298A 3.871334 1299A 3.871511 1300A 3.873979 1301A 3.875430 1302A 3.875814 1303A 3.875953 1304A 3.880183 1305A 3.880340 1306A 3.880955 1307A 3.882802 1308A 3.883077 1309A 3.883367 1310A 3.883791 1311A 3.887095 1312A 3.887351 1313A 3.888419 1314A 3.888494 1315A 3.893782 1316A 3.895470 1317A 3.895598 1318A 3.897228 1319A 3.898935 1320A 3.898971 1321A 3.906751 1322A 3.907130 1323A 3.912102 1324A 3.917575 1325A 3.917701 1326A 3.918364 1327A 3.927772 1328A 3.927862 1329A 3.931326 1330A 3.936604 1331A 3.936626 1332A 3.938192 1333A 3.943083 1334A 3.943577 1335A 3.943796 1336A 3.947470 1337A 3.947863 1338A 3.947875 1339A 3.951970 1340A 3.955246 1341A 3.955490 1342A 3.968703 1343A 3.968932 1344A 3.973278 1345A 3.973445 1346A 3.973529 1347A 3.976725 1348A 3.979748 1349A 3.982860 1350A 3.982921 1351A 3.989965 1352A 3.999321 1353A 3.999505 1354A 4.005342 1355A 4.016311 1356A 4.016362 1357A 4.017826 1358A 4.024377 1359A 4.024527 1360A 4.025314 1361A 4.033725 1362A 4.033856 1363A 4.034813 1364A 4.043344 1365A 4.043453 1366A 4.043792 1367A 4.047212 1368A 4.047427 1369A 4.051859 1370A 4.055837 1371A 4.057964 1372A 4.058114 1373A 4.066534 1374A 4.066779 1375A 4.072348 1376A 4.076119 1377A 4.076277 1378A 4.082437 1379A 4.094846 1380A 4.094985 1381A 4.104050 1382A 4.104235 1383A 4.130860 1384A 4.154529 1385A 4.155044 1386A 4.168845 1387A 4.179506 1388A 4.179660 1389A 4.192964 1390A 4.193278 1391A 4.195361 1392A 4.212572 1393A 4.215842 1394A 4.216042 1395A 4.218492 1396A 4.226618 1397A 4.227637 1398A 4.227909 1399A 4.239355 1400A 4.248689 1401A 4.248973 1402A 4.253693 1403A 4.254458 1404A 4.254731 1405A 4.256865 1406A 4.270803 1407A 4.271053 1408A 4.271411 1409A 4.272302 1410A 4.275086 1411A 4.275394 1412A 4.280729 1413A 4.284802 1414A 4.284966 1415A 4.293642 1416A 4.294157 1417A 4.297520 1418A 4.304060 1419A 4.304541 1420A 4.304700 1421A 4.312595 1422A 4.312869 1423A 4.312924 1424A 4.331114 1425A 4.331372 1426A 4.331470 1427A 4.335574 1428A 4.335723 1429A 4.337781 1430A 4.349599 1431A 4.349693 1432A 4.351836 1433A 4.352759 1434A 4.353786 1435A 4.353879 1436A 4.363989 1437A 4.364385 1438A 4.367697 1439A 4.367947 1440A 4.368694 1441A 4.384703 1442A 4.384961 1443A 4.385275 1444A 4.388864 1445A 4.388955 1446A 4.389858 1447A 4.397135 1448A 4.442806 1449A 4.442903 1450A 4.448613 1451A 4.459601 1452A 4.459761 1453A 4.466065 1454A 4.510782 1455A 4.513696 1456A 4.513799 1457A 4.522768 1458A 4.523057 1459A 4.540363 1460A 4.574398 1461A 4.574841 1462A 4.575440 1463A 4.583511 1464A 4.583746 1465A 4.584887 1466A 4.591888 1467A 4.597881 1468A 4.598100 1469A 4.618991 1470A 4.634277 1471A 4.635216 1472A 4.635523 1473A 4.645074 1474A 4.647377 1475A 4.647514 1476A 4.657611 1477A 4.658061 1478A 4.658595 1479A 4.659813 1480A 4.660126 1481A 4.662382 1482A 4.670318 1483A 4.670386 1484A 4.671050 1485A 4.672046 1486A 4.672584 1487A 4.676855 1488A 4.688058 1489A 4.703721 1490A 4.704266 1491A 4.719805 1492A 4.720076 1493A 4.722286 1494A 4.722667 1495A 4.722813 1496A 4.735785 1497A 4.737766 1498A 4.737965 1499A 4.741334 1500A 4.741488 1501A 4.744396 1502A 4.780657 1503A 4.792144 1504A 4.792252 1505A 4.807545 1506A 4.807682 1507A 4.818283 1508A 4.818368 1509A 4.819340 1510A 4.824795 1511A 4.824980 1512A 4.825113 1513A 4.830486 1514A 4.831248 1515A 4.831476 1516A 4.870775 1517A 4.875592 1518A 4.875879 1519A 4.892173 1520A 4.898303 1521A 4.898391 1522A 4.906522 1523A 4.906840 1524A 4.908969 1525A 4.917001 1526A 4.921159 1527A 4.921280 1528A 4.929136 1529A 4.933957 1530A 4.935684 1531A 4.936261 1532A 4.936299 1533A 4.943703 1534A 4.944094 1535A 4.959256 1536A 4.959441 1537A 4.960846 1538A 4.964675 1539A 4.976117 1540A 4.976451 1541A 4.997278 1542A 4.997899 1543A 5.001167 1544A 5.010324 1545A 5.010512 1546A 5.011194 1547A 5.026990 1548A 5.035970 1549A 5.036437 1550A 5.048872 1551A 5.048899 1552A 5.056503 1553A 5.057133 1554A 5.057278 1555A 5.066788 1556A 5.080550 1557A 5.080970 1558A 5.101072 1559A 5.142783 1560A 5.142971 1561A 5.155348 1562A 5.155790 1563A 5.163657 1564A 5.168375 1565A 5.203736 1566A 5.213961 1567A 5.214345 1568A 5.230126 1569A 5.230534 1570A 5.267988 1571A 5.276445 1572A 5.277133 1573A 5.278432 1574A 5.291048 1575A 5.291281 1576A 5.298536 1577A 5.299329 1578A 5.310119 1579A 5.313421 1580A 5.313770 1581A 5.344097 1582A 5.344628 1583A 5.354835 1584A 5.369976 1585A 5.370226 1586A 5.382128 1587A 5.388510 1588A 5.389265 1589A 5.391496 1590A 5.421245 1591A 5.426961 1592A 5.427236 1593A 5.442332 1594A 5.443359 1595A 5.443736 1596A 5.460835 1597A 5.461681 1598A 5.468536 1599A 5.507372 1600A 5.507816 1601A 5.508114 1602A 5.546186 1603A 5.546272 1604A 5.546569 1605A 5.646610 1606A 5.647028 1607A 5.649835 1608A 5.664310 1609A 5.665545 1610A 5.665682 1611A 5.753736 1612A 5.754218 1613A 5.754526 1614A 5.828726 1615A 5.833550 1616A 5.833997 1617A 5.858475 1618A 5.859600 1619A 5.859729 1620A 5.892160 1621A 5.953753 1622A 5.955291 1623A 5.955797 1624A 5.978915 1625A 5.979232 1626A 6.089169 1627A 6.089571 1628A 6.120921 1629A 6.156910 1630A 6.157126 1631A 6.171115 1632A 6.351683 1633A 6.353640 1634A 6.354003 1635A 6.365031 1636A 6.365373 1637A 6.369195 1638A 6.426011 1639A 6.734011 1640A 6.736594 1641A 6.738208 1642A 7.567248 1643A 7.570566 1644A 7.574400 1645A 7.637276 1646A 7.638285 1647A 7.643344 1648A 7.648981 1649A 7.651362 1650A 7.659218 1651A 18.045386 1652A 18.045499 1653A 18.045528 1654A 18.056566 1655A 18.056891 1656A 18.056934 1657A 18.058146 1658A 18.058162 1659A 18.058250 1660A 18.157109 1661A 18.157197 1662A 18.157253 1663A 18.169835 1664A 18.169848 1665A 18.169945 1666A 18.186964 1667A 18.187032 1668A 18.187269 1669A 18.197316 1670A 18.197633 1671A 18.197716 1672A 18.249809 1673A 18.249933 1674A 18.251096 1675A 18.251247 1676A 18.257847 1677A 18.262928 1678A 18.306312 1679A 18.306612 1680A 18.306838 1681A 18.310415 1682A 18.310664 1683A 18.310960 1684A 18.380711 1685A 18.381059 1686A 18.381157 1687A 18.392580 1688A 18.392819 1689A 18.392823 1690A 18.395733 1691A 18.395838 1692A 18.395938 1693A 18.409713 1694A 18.409731 1695A 18.409826 1696A 18.481646 1697A 18.481976 1698A 18.493080 1699A 18.493114 1700A 18.498372 1701A 18.506374 1702A 18.506953 1703A 18.507153 1704A 18.513152 1705A 18.537159 1706A 18.537263 1707A 18.537476 1708A 18.548337 1709A 18.548664 1710A 18.548729 1711A 18.726242 1712A 18.726411 1713A 18.726597 1714A 18.752352 1715A 18.752814 1716A 18.752994 1717A 18.873222 1718A 18.873506 1719A 18.877349 1720A 18.878949 1721A 18.879042 1722A 18.882743 1723A 19.163055 1724A 19.165489 1725A 19.165949 1726A 25.085265 1727A 25.085620 1728A 25.085818 1729A 25.087565 1730A 25.087786 1731A 25.088022 1732A 25.274487 1733A 25.274689 1734A 25.274709 1735A 25.298875 1736A 25.303789 1737A 25.377953 1738A 25.378233 1739A 25.378341 1740A 25.379449 1741A 25.379559 1742A 25.380807 1743A 25.523605 1744A 25.523880 1745A 25.524588 1746A 25.526962 1747A 25.527202 1748A 25.528075 1749A 33.421580 1750A 33.421735 1751A 33.421851 Final Occupation by Irrep: A DOCC [ 9 ] @DF-RHF Final Energy: -459.57354917940160 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -641.1297163668039047 Two-Electron Energy = 181.5561671874022807 Total Energy = -459.5735491794016525 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.3098 Y: -0.1292 Z: 15.1132 Electronic Dipole Moment: [e a0] X: -0.3280 Y: 0.1368 Z: -16.0021 Dipole Moment: [e a0] X: -0.0182 Y: 0.0076 Z: -0.8890 Total: 0.8892 Dipole Moment: [D] X: -0.0463 Y: 0.0193 Z: -2.2595 Total: 2.2601 *** tstop() called on c04n11-ib at Fri Jun 12 03:48:37 2020 Module time: user time = 1868.11 seconds = 31.14 minutes system time = 142.11 seconds = 2.37 minutes total time = 266 seconds = 4.43 minutes Total time: user time = 33867.60 seconds = 564.46 minutes system time = 1205.53 seconds = 20.09 minutes total time = 2928 seconds = 48.80 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (ANONYMOUS5D6BB23E AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1-2, 60-77, 86, 89, 92 entry N line 197 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-ri.gbs atoms 3, 6, 9, 12, 15, 18, 21, 23, 25, 27, 29, 31, 33-36, 38, 40, 42-45, 47, 49, 51-54, 56, 58, 78-84, 87, 90, 93-95, 97, 100, 103, 110-112, 114, 117, 120, 127-129, 131, 134, 137, 144-146, 148, 151, 154, 161-163, 165, 168, 171, 178-180, 182, 185, 188 entry C line 159 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-ri.gbs atoms 4-5, 7-8, 10-11, 13-14, 16-17, 19-20, 37, 41, 48, 50, 57, 59, 96, 98-99, 101-102, 104-109, 113, 115-116, 118-119, 121-126, 130, 132-133, 135-136, 138-143, 147, 149-150, 152-153, 155-160, 164, 166-167, 169-170, 172-177, 181, 183-184, 186-187, 189-194 entry H line 19 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-ri.gbs atoms 22, 24, 26, 28, 30, 32, 39, 46, 55 entry H line 30 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-ri.gbs atoms 85, 88, 91 entry O line 235 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/cc-pvdz-ri.gbs atoms 195 entry CL line 708 file /gpfsdata1/chem/mfang/psi4conda/share/psi4/basis/jun-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< exec(content) File "", line 233, in File "/gpfsdata1/chem/mfang/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/gpfsdata1/chem/mfang/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 3404, in run_sapt e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn) RuntimeError: Fatal Error: PSIO Error Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/error.cc on line: 128 The most recent 5 function calls were: psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int) Printing out the relevant lines from the Psithon --> Python processed input file: mol.set_basis_by_symbol("Cl", "jun-cc-pvtz", role=role) mol.set_basis_by_label("H1", "jun-cc-pvtz", role=role) return basstrings qcdb.libmintsbasisset.basishorde['ANONYMOUS5D6BB23E'] = basisspec_psi4_yo__anonymous5d6bb23e core.set_global_option("BASIS", "anonymous5d6bb23e") --> energy('sapt0') Psi4 stopped on: Friday, 12 June 2020 04:01AM Psi4 wall time for execution: 1:01:50.99 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.