----------------------------------------------------------------------- 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: Sunday, 20 September 2020 09:13PM Process ID: 110 Host: DESKTOP-2IURKBG PSIDATADIR: /mnt/d/QC/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 16 ==> Input File <== -------------------------------------------------------------------------- # [Pt(bt)(u-pyt)]-FIB X-ray KEA_41 {Pt - I} memory 20 GB molecule mol { 0 1 I 11.083992 2.990391 1.814147 F 11.705767 -0.066589 2.713241 F 11.100741 2.285679 -1.350636 C 11.404201 1.188795 0.725054 C 11.675391 -0.000182 1.364807 C 11.379141 1.154010 -0.649384 I 12.211608 -2.990391 -1.814147 F 11.589833 0.066589 -2.713241 F 12.194859 -2.285679 1.350636 C 11.891399 -1.188795 -0.725054 C 11.620209 0.000182 -1.364807 C 11.916459 -1.154010 0.649384 -- 0 1 Pt 12.455030 -7.638824 -5.615382 Pt 12.386927 -5.650882 -3.571886 S 11.149660 -8.887332 -4.245760 S 11.356619 -4.339348 -5.118025 S 16.255719 -6.378586 -7.663280 S 15.802959 -7.392835 -1.227638 N 13.815860 -6.745303 -6.902455 N 10.452214 -6.512716 -3.136854 N 10.653039 -6.673177 -6.297097 N 13.509761 -6.648930 -2.139390 C 14.138625 -8.518648 -4.977693 C 15.315881 -8.062910 -5.596808 C 14.199206 -4.908922 -3.989859 C 15.063796 -7.096778 -6.645178 C 12.605452 -5.281544 -8.532794 H 11.760432 -5.491800 -8.208102 C 14.309570 -9.481602 -3.970597 H 13.562401 -9.809239 -3.523458 C 14.817246 -6.456323 -2.298984 C 13.751256 -5.842492 -7.960456 C 15.568425 -9.955956 -3.629395 H 15.649474 -10.610789 -2.974508 C 14.558310 -3.958561 -4.946049 H 13.892706 -3.519403 -5.426208 C 15.248814 -5.521867 -3.297824 C 10.102165 -7.797816 -3.390004 C 14.388800 -8.095737 -0.526936 C 13.232460 -7.560012 -1.137798 C 10.337178 -5.382671 -6.071464 C 9.191709 -4.814919 -6.645178 H 8.982101 -3.924656 -6.478705 C 15.003019 -5.523193 -8.495647 C 9.567938 -5.712192 -2.486095 H 9.801831 -4.824797 -2.332004 C 11.984254 -7.962208 -0.692034 H 11.211931 -7.609232 -1.071759 C 9.800331 -7.415778 -7.053795 H 9.996925 -8.315337 -7.181745 C 16.590920 -8.505641 -5.230842 H 17.348451 -8.157025 -5.643586 C 12.758051 -4.409695 -9.582540 H 12.001222 -4.025259 -9.963640 C 16.708860 -9.465652 -4.251263 H 17.547567 -9.783604 -4.007744 C 8.676512 -6.915094 -7.634388 H 8.120353 -7.459211 -8.142063 C 14.289534 -9.044680 0.489790 H 15.052016 -9.402825 0.883272 C 15.897993 -3.653434 -5.196447 H 16.111526 -3.000310 -5.823818 C 11.899637 -8.897543 0.321940 H 11.063745 -9.167231 0.625995 C 8.880835 -8.307004 -2.923603 H 8.661589 -9.197600 -3.070815 C 13.038233 -9.437533 0.894279 H 12.953372 -10.079044 1.562924 C 8.379617 -5.569039 -7.448653 H 7.641421 -5.187683 -7.865525 C 8.355810 -6.146890 -2.049962 H 7.766968 -5.564955 -1.626211 C 14.005248 -4.085894 -10.092966 H 14.073935 -3.488050 -10.802886 C 16.604177 -5.244903 -3.559229 H 17.275031 -5.683918 -3.087325 C 15.138071 -4.641836 -9.560527 H 15.977849 -4.433121 -9.903104 C 8.014462 -7.489009 -2.249455 H 7.208331 -7.821854 -1.928890 C 16.920967 -4.317324 -4.516795 H 17.811689 -4.130263 -4.712161 symmetry c1 no_reorient no_com } basis { assign jun-cc-pvdz assign Pt def2-tzvp assign I def2-tzvp } df_basis_scf { assign jun-cc-pvdz-jkfit assign Pt def2-tzvp-jkfit assign I def2-tzvp-jkfit } df_basis_sapt { assign jun-cc-pvdz-ri assign Pt def2-tzvp-jkfit assign I def2-tzvp-jkfit } #df_basis_elst(sapt) { # assign jun-cc-pvdz-jkfit # assign Pd def2-tzvp-jkfit # assign I def2-tzvp-jkfit #} set { guess sad freeze_core true } energy('sapt0') -------------------------------------------------------------------------- Memory set to 18.626 GiB by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS19A9798A Role: ORBITAL Keyword: BASIS atoms 1, 7 entry I line 2204 (ECP: line 3442) file /mnt/d/QC/psi4conda/share/psi4/basis/def2-tzvp.gbs atoms 2-3, 8-9 entry F line 266 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 4-6, 10-12, 23-27, 29, 31-33, 35, 37-42, 44-45, 47, 49, 51, 53, 55, 57, 59, 61, 63, 65, 67, 69, 71, 73, 75, 77, 79, 81 entry C line 164 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 13-14 entry PT line 2634 (ECP: line 3700) file /mnt/d/QC/psi4conda/share/psi4/basis/def2-tzvp.gbs atoms 15-18 entry S line 664 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 19-22 entry N line 198 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 28, 30, 34, 36, 43, 46, 48, 50, 52, 54, 56, 58, 60, 62, 64, 66, 68, 70, 72, 74, 76, 78, 80, 82 entry H line 36 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- I 11.083992000000 2.990391000000 1.814147000000 126.904471900000 F 11.705767000000 -0.066589000000 2.713241000000 18.998403162730 F 11.100741000000 2.285679000000 -1.350636000000 18.998403162730 C 11.404201000000 1.188795000000 0.725054000000 12.000000000000 C 11.675391000000 -0.000182000000 1.364807000000 12.000000000000 C 11.379141000000 1.154010000000 -0.649384000000 12.000000000000 I 12.211608000000 -2.990391000000 -1.814147000000 126.904471900000 F 11.589833000000 0.066589000000 -2.713241000000 18.998403162730 F 12.194859000000 -2.285679000000 1.350636000000 18.998403162730 C 11.891399000000 -1.188795000000 -0.725054000000 12.000000000000 C 11.620209000000 0.000182000000 -1.364807000000 12.000000000000 C 11.916459000000 -1.154010000000 0.649384000000 12.000000000000 PT 12.455030000000 -7.638824000000 -5.615382000000 194.964791700000 PT 12.386927000000 -5.650882000000 -3.571886000000 194.964791700000 S 11.149660000000 -8.887332000000 -4.245760000000 31.972071174400 S 11.356619000000 -4.339348000000 -5.118025000000 31.972071174400 S 16.255719000000 -6.378586000000 -7.663280000000 31.972071174400 S 15.802959000000 -7.392835000000 -1.227638000000 31.972071174400 N 13.815860000000 -6.745303000000 -6.902455000000 14.003074004430 N 10.452214000000 -6.512716000000 -3.136854000000 14.003074004430 N 10.653039000000 -6.673177000000 -6.297097000000 14.003074004430 N 13.509761000000 -6.648930000000 -2.139390000000 14.003074004430 C 14.138625000000 -8.518648000000 -4.977693000000 12.000000000000 C 15.315881000000 -8.062910000000 -5.596808000000 12.000000000000 C 14.199206000000 -4.908922000000 -3.989859000000 12.000000000000 C 15.063796000000 -7.096778000000 -6.645178000000 12.000000000000 C 12.605452000000 -5.281544000000 -8.532794000000 12.000000000000 H 11.760432000000 -5.491800000000 -8.208102000000 1.007825032230 C 14.309570000000 -9.481602000000 -3.970597000000 12.000000000000 H 13.562401000000 -9.809239000000 -3.523458000000 1.007825032230 C 14.817246000000 -6.456323000000 -2.298984000000 12.000000000000 C 13.751256000000 -5.842492000000 -7.960456000000 12.000000000000 C 15.568425000000 -9.955956000000 -3.629395000000 12.000000000000 H 15.649474000000 -10.610789000000 -2.974508000000 1.007825032230 C 14.558310000000 -3.958561000000 -4.946049000000 12.000000000000 H 13.892706000000 -3.519403000000 -5.426208000000 1.007825032230 C 15.248814000000 -5.521867000000 -3.297824000000 12.000000000000 C 10.102165000000 -7.797816000000 -3.390004000000 12.000000000000 C 14.388800000000 -8.095737000000 -0.526936000000 12.000000000000 C 13.232460000000 -7.560012000000 -1.137798000000 12.000000000000 C 10.337178000000 -5.382671000000 -6.071464000000 12.000000000000 C 9.191709000000 -4.814919000000 -6.645178000000 12.000000000000 H 8.982101000000 -3.924656000000 -6.478705000000 1.007825032230 C 15.003019000000 -5.523193000000 -8.495647000000 12.000000000000 C 9.567938000000 -5.712192000000 -2.486095000000 12.000000000000 H 9.801831000000 -4.824797000000 -2.332004000000 1.007825032230 C 11.984254000000 -7.962208000000 -0.692034000000 12.000000000000 H 11.211931000000 -7.609232000000 -1.071759000000 1.007825032230 C 9.800331000000 -7.415778000000 -7.053795000000 12.000000000000 H 9.996925000000 -8.315337000000 -7.181745000000 1.007825032230 C 16.590920000000 -8.505641000000 -5.230842000000 12.000000000000 H 17.348451000000 -8.157025000000 -5.643586000000 1.007825032230 C 12.758051000000 -4.409695000000 -9.582540000000 12.000000000000 H 12.001222000000 -4.025259000000 -9.963640000000 1.007825032230 C 16.708860000000 -9.465652000000 -4.251263000000 12.000000000000 H 17.547567000000 -9.783604000000 -4.007744000000 1.007825032230 C 8.676512000000 -6.915094000000 -7.634388000000 12.000000000000 H 8.120353000000 -7.459211000000 -8.142063000000 1.007825032230 C 14.289534000000 -9.044680000000 0.489790000000 12.000000000000 H 15.052016000000 -9.402825000000 0.883272000000 1.007825032230 C 15.897993000000 -3.653434000000 -5.196447000000 12.000000000000 H 16.111526000000 -3.000310000000 -5.823818000000 1.007825032230 C 11.899637000000 -8.897543000000 0.321940000000 12.000000000000 H 11.063745000000 -9.167231000000 0.625995000000 1.007825032230 C 8.880835000000 -8.307004000000 -2.923603000000 12.000000000000 H 8.661589000000 -9.197600000000 -3.070815000000 1.007825032230 C 13.038233000000 -9.437533000000 0.894279000000 12.000000000000 H 12.953372000000 -10.079044000000 1.562924000000 1.007825032230 C 8.379617000000 -5.569039000000 -7.448653000000 12.000000000000 H 7.641421000000 -5.187683000000 -7.865525000000 1.007825032230 C 8.355810000000 -6.146890000000 -2.049962000000 12.000000000000 H 7.766968000000 -5.564955000000 -1.626211000000 1.007825032230 C 14.005248000000 -4.085894000000 -10.092966000000 12.000000000000 H 14.073935000000 -3.488050000000 -10.802886000000 1.007825032230 C 16.604177000000 -5.244903000000 -3.559229000000 12.000000000000 H 17.275031000000 -5.683918000000 -3.087325000000 1.007825032230 C 15.138071000000 -4.641836000000 -9.560527000000 12.000000000000 H 15.977849000000 -4.433121000000 -9.903104000000 1.007825032230 C 8.014462000000 -7.489009000000 -2.249455000000 12.000000000000 H 7.208331000000 -7.821854000000 -1.928890000000 1.007825032230 C 16.920967000000 -4.317324000000 -4.516795000000 12.000000000000 H 17.811689000000 -4.130263000000 -4.712161000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00070 B = 0.00006 C = 0.00006 [cm^-1] Rotational constants: A = 21.04962 B = 1.74598 C = 1.67573 [MHz] Nuclear repulsion = 11804.134049058953678 Charge = 0 Multiplicity = 1 Electrons = 490 Nalpha = 245 Nbeta = 245 ==> 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: ANONYMOUS19A9798A Blend: DEF2-TZVP + JUN-CC-PVDZ Number of shells: 572 Number of basis function: 1288 Number of Cartesian functions: 1372 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS19A9798A Number of shells: 16 Number of ECP primitives: 78 Number of ECP core electrons: 176 Max angular momentum: 3 => Loading Basis Set <= Name: ANONYMOUSA592E501 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 7 entry I line 4985 file /mnt/d/QC/psi4conda/share/psi4/basis/def2-tzvp-jkfit.gbs atoms 2-3, 8-9 entry F line 314 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 4-6, 10-12, 23-27, 29, 31-33, 35, 37-42, 44-45, 47, 49, 51, 53, 55, 57, 59, 61, 63, 65, 67, 69, 71, 73, 75, 77, 79, 81 entry C line 146 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 13-14 entry PT line 6047 file /mnt/d/QC/psi4conda/share/psi4/basis/def2-tzvp-jkfit.gbs atoms 15-18 entry S line 666 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 19-22 entry N line 202 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 28, 30, 34, 36, 43, 46, 48, 50, 52, 54, 56, 58, 60, 62, 64, 66, 68, 70, 72, 74, 76, 78, 80, 82 entry H line 70 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1288 1288 0 0 0 0 ------------------------------------------------------- Total 1288 1288 245 245 245 0 ------------------------------------------------------- ==> Integral Setup <==