----------------------------------------------------------------------- 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 04:36PM Process ID: 41 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: ANONYMOUS07CBB615 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: ANONYMOUS07CBB615 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: ANONYMOUS07CBB615 Number of shells: 16 Number of ECP primitives: 78 Number of ECP core electrons: 176 Max angular momentum: 3 => Loading Basis Set <= Name: ANONYMOUSA1132C10 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 <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory [MiB]: 14305 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: ANONYMOUSA1132C10 Blend: DEF2-TZVP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 1904 Number of basis function: 5876 Number of Cartesian functions: 7010 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 8.4559347300E-07. 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: -4638.57430844127521 -4.63857e+03 0.00000e+00 @DF-RHF iter 1: -4639.17391312988639 -5.99605e-01 2.00352e-03 DIIS @DF-RHF iter 2: -4622.86946200078819 1.63045e+01 5.05262e-03 DIIS @DF-RHF iter 3: -4641.81280110262196 -1.89433e+01 7.23561e-04 DIIS @DF-RHF iter 4: -4641.99536248130153 -1.82561e-01 6.98582e-04 DIIS @DF-RHF iter 5: -4642.41142552465590 -4.16063e-01 2.36489e-04 DIIS @DF-RHF iter 6: -4642.45436818667167 -4.29427e-02 1.87714e-04 DIIS @DF-RHF iter 7: -4642.49078585603093 -3.64177e-02 9.16965e-05 DIIS @DF-RHF iter 8: -4642.50734010096312 -1.65542e-02 6.84003e-05 DIIS @DF-RHF iter 9: -4642.51745650798239 -1.01164e-02 5.62068e-05 DIIS @DF-RHF iter 10: -4642.52755857470765 -1.01021e-02 4.33433e-05 DIIS @DF-RHF iter 11: -4642.53793807165766 -1.03795e-02 1.73881e-05 DIIS @DF-RHF iter 12: -4642.54080643806810 -2.86837e-03 8.13835e-06 DIIS @DF-RHF iter 13: -4642.54123968049953 -4.33242e-04 5.16413e-06 DIIS @DF-RHF iter 14: -4642.54144994971102 -2.10269e-04 3.94131e-06 DIIS @DF-RHF iter 15: -4642.54156483887618 -1.14889e-04 2.74981e-06 DIIS @DF-RHF iter 16: -4642.54160315102035 -3.83121e-05 2.08181e-06 DIIS @DF-RHF iter 17: -4642.54163020968645 -2.70587e-05 2.46801e-06 DIIS @DF-RHF iter 18: -4642.54164528014917 -1.50705e-05 1.17127e-06 DIIS @DF-RHF iter 19: -4642.54165494123299 -9.66108e-06 5.22033e-07 DIIS @DF-RHF iter 20: -4642.54165772947363 -2.78824e-06 3.81810e-07 DIIS @DF-RHF iter 21: -4642.54165886347437 -1.13400e-06 2.45000e-07 DIIS @DF-RHF iter 22: -4642.54165915379053 -2.90316e-07 1.02697e-07 DIIS @DF-RHF iter 23: -4642.54165929937153 -1.45581e-07 6.85242e-08 DIIS @DF-RHF iter 24: -4642.54165937257221 -7.32007e-08 4.48691e-08 DIIS @DF-RHF iter 25: -4642.54165919300976 1.79562e-07 2.42166e-08 DIIS @DF-RHF iter 26: -4642.54165926585392 -7.28442e-08 1.86032e-08 DIIS @DF-RHF iter 27: -4642.54165934692719 -8.10733e-08 1.14655e-08 DIIS @DF-RHF iter 28: -4642.54165959818238 -2.51255e-07 7.58820e-09 DIIS @DF-RHF iter 29: -4642.54165931700754 2.81175e-07 5.51435e-09 DIIS @DF-RHF iter 30: -4642.54165932987416 -1.28666e-08 3.55743e-09 DIIS @DF-RHF iter 31: -4642.54165945438126 -1.24507e-07 2.48494e-09 DIIS @DF-RHF iter 32: -4642.54165927043141 1.83950e-07 1.88857e-09 DIIS @DF-RHF iter 33: -4642.54165944822307 -1.77792e-07 1.54815e-09 DIIS @DF-RHF iter 34: -4642.54165935890796 8.93151e-08 1.89710e-09 DIIS @DF-RHF iter 35: -4642.54165948403261 -1.25125e-07 1.26132e-09 DIIS @DF-RHF iter 36: -4642.54165947794445 6.08816e-09 1.19979e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -92.155291 2A -92.151046 3A -92.032937 4A -92.031375 5A -26.377891 6A -26.377182 7A -26.374493 8A -26.369744 9A -15.806596 10A -15.803396 11A -15.704550 12A -15.702805 13A -11.499298 14A -11.496808 15A -11.477673 16A -11.475029 17A 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2.538620 1132A 2.542681 1133A 2.558657 1134A 2.563049 1135A 2.569990 1136A 2.575673 1137A 2.585104 1138A 2.599007 1139A 2.607009 1140A 2.607480 1141A 2.612236 1142A 2.617607 1143A 2.623353 1144A 2.629837 1145A 2.631650 1146A 2.642457 1147A 2.655261 1148A 2.658759 1149A 2.665436 1150A 2.675890 1151A 2.680404 1152A 2.697605 1153A 2.712497 1154A 2.714431 1155A 2.723096 1156A 2.739606 1157A 2.748983 1158A 2.786261 1159A 2.790385 1160A 2.803010 1161A 2.811310 1162A 2.820451 1163A 2.839066 1164A 2.870524 1165A 2.901751 1166A 2.907352 1167A 2.911714 1168A 2.921269 1169A 2.937045 1170A 2.940550 1171A 2.952870 1172A 2.968945 1173A 2.976632 1174A 2.982707 1175A 2.990117 1176A 2.992439 1177A 3.006027 1178A 3.015178 1179A 3.022060 1180A 3.029859 1181A 3.031713 1182A 3.059674 1183A 3.062615 1184A 3.078210 1185A 3.085035 1186A 3.099064 1187A 3.114333 1188A 3.121424 1189A 3.124944 1190A 3.148076 1191A 3.178266 1192A 3.181941 1193A 3.185433 1194A 3.212141 1195A 3.218557 1196A 3.225368 1197A 3.231782 1198A 3.241393 1199A 3.243007 1200A 3.247552 1201A 3.253623 1202A 3.302470 1203A 3.307283 1204A 3.307983 1205A 3.322803 1206A 3.338556 1207A 3.346405 1208A 3.350990 1209A 3.388151 1210A 3.397336 1211A 3.402328 1212A 3.420821 1213A 3.429714 1214A 3.431833 1215A 3.437461 1216A 3.440028 1217A 3.440705 1218A 3.441538 1219A 3.445527 1220A 3.447850 1221A 3.451622 1222A 3.462388 1223A 3.463332 1224A 3.466676 1225A 3.474454 1226A 3.502807 1227A 3.526847 1228A 3.529510 1229A 3.580530 1230A 3.614718 1231A 3.624679 1232A 3.635829 1233A 3.646278 1234A 3.657444 1235A 3.667426 1236A 3.673073 1237A 3.729218 1238A 3.748863 1239A 3.770996 1240A 3.902927 1241A 3.924190 1242A 3.927498 1243A 3.940947 1244A 3.955037 1245A 3.956460 1246A 3.972236 1247A 4.002033 1248A 4.050046 1249A 4.084077 1250A 4.099586 1251A 4.166628 1252A 4.171769 1253A 4.177256 1254A 4.182385 1255A 4.189933 1256A 4.204616 1257A 4.206816 1258A 4.207645 1259A 4.222098 1260A 4.257690 1261A 4.452016 1262A 4.456407 1263A 4.540987 1264A 4.554976 1265A 4.703539 1266A 4.777219 1267A 4.831196 1268A 5.109201 1269A 30.132527 1270A 30.762627 1271A 31.983643 1272A 32.129804 1273A 33.789279 1274A 33.895705 1275A 35.186396 1276A 35.246771 1277A 35.302352 1278A 35.333424 1279A 35.391175 1280A 35.560791 1281A 43.576364 1282A 43.815796 1283A 52.762274 1284A 52.967996 1285A 118.671334 1286A 118.712977 1287A 285.138692 1288A 285.242661 Final Occupation by Irrep: A DOCC [ 245 ] @DF-RHF Final Energy: -4642.54165947794445 => Energetics <= Nuclear Repulsion Energy = 11804.1340490589536785 One-Electron Energy = -30183.9213869454979431 Two-Electron Energy = 13737.2456784086007247 Total Energy = -4642.5416594779435400 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: 11712.0979 Y: -4661.6146 Z: -3188.1384 Electronic Dipole Moment: [e a0] X: -11720.6054 Y: 4663.3840 Z: 3188.9981 Dipole Moment: [e a0] X: -8.5075 Y: 1.7694 Z: 0.8596 Total: 8.7320 Dipole Moment: [D] X: -21.6240 Y: 4.4972 Z: 2.1850 Total: 22.1945 *** tstop() called on DESKTOP-2IURKBG at Sun Sep 20 18:10:24 2020 Module time: user time = 50010.89 seconds = 833.51 minutes system time = 1269.61 seconds = 21.16 minutes total time = 5651 seconds = 94.18 minutes Total time: user time = 50010.89 seconds = 833.51 minutes system time = 1269.61 seconds = 21.16 minutes total time = 5651 seconds = 94.18 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS07CBB615 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 Gh(PT) 12.455030000000 -7.638824000000 -5.615382000000 194.964791700000 Gh(PT) 12.386927000000 -5.650882000000 -3.571886000000 194.964791700000 Gh(S) 11.149660000000 -8.887332000000 -4.245760000000 31.972071174400 Gh(S) 11.356619000000 -4.339348000000 -5.118025000000 31.972071174400 Gh(S) 16.255719000000 -6.378586000000 -7.663280000000 31.972071174400 Gh(S) 15.802959000000 -7.392835000000 -1.227638000000 31.972071174400 Gh(N) 13.815860000000 -6.745303000000 -6.902455000000 14.003074004430 Gh(N) 10.452214000000 -6.512716000000 -3.136854000000 14.003074004430 Gh(N) 10.653039000000 -6.673177000000 -6.297097000000 14.003074004430 Gh(N) 13.509761000000 -6.648930000000 -2.139390000000 14.003074004430 Gh(C) 14.138625000000 -8.518648000000 -4.977693000000 12.000000000000 Gh(C) 15.315881000000 -8.062910000000 -5.596808000000 12.000000000000 Gh(C) 14.199206000000 -4.908922000000 -3.989859000000 12.000000000000 Gh(C) 15.063796000000 -7.096778000000 -6.645178000000 12.000000000000 Gh(C) 12.605452000000 -5.281544000000 -8.532794000000 12.000000000000 Gh(H) 11.760432000000 -5.491800000000 -8.208102000000 1.007825032230 Gh(C) 14.309570000000 -9.481602000000 -3.970597000000 12.000000000000 Gh(H) 13.562401000000 -9.809239000000 -3.523458000000 1.007825032230 Gh(C) 14.817246000000 -6.456323000000 -2.298984000000 12.000000000000 Gh(C) 13.751256000000 -5.842492000000 -7.960456000000 12.000000000000 Gh(C) 15.568425000000 -9.955956000000 -3.629395000000 12.000000000000 Gh(H) 15.649474000000 -10.610789000000 -2.974508000000 1.007825032230 Gh(C) 14.558310000000 -3.958561000000 -4.946049000000 12.000000000000 Gh(H) 13.892706000000 -3.519403000000 -5.426208000000 1.007825032230 Gh(C) 15.248814000000 -5.521867000000 -3.297824000000 12.000000000000 Gh(C) 10.102165000000 -7.797816000000 -3.390004000000 12.000000000000 Gh(C) 14.388800000000 -8.095737000000 -0.526936000000 12.000000000000 Gh(C) 13.232460000000 -7.560012000000 -1.137798000000 12.000000000000 Gh(C) 10.337178000000 -5.382671000000 -6.071464000000 12.000000000000 Gh(C) 9.191709000000 -4.814919000000 -6.645178000000 12.000000000000 Gh(H) 8.982101000000 -3.924656000000 -6.478705000000 1.007825032230 Gh(C) 15.003019000000 -5.523193000000 -8.495647000000 12.000000000000 Gh(C) 9.567938000000 -5.712192000000 -2.486095000000 12.000000000000 Gh(H) 9.801831000000 -4.824797000000 -2.332004000000 1.007825032230 Gh(C) 11.984254000000 -7.962208000000 -0.692034000000 12.000000000000 Gh(H) 11.211931000000 -7.609232000000 -1.071759000000 1.007825032230 Gh(C) 9.800331000000 -7.415778000000 -7.053795000000 12.000000000000 Gh(H) 9.996925000000 -8.315337000000 -7.181745000000 1.007825032230 Gh(C) 16.590920000000 -8.505641000000 -5.230842000000 12.000000000000 Gh(H) 17.348451000000 -8.157025000000 -5.643586000000 1.007825032230 Gh(C) 12.758051000000 -4.409695000000 -9.582540000000 12.000000000000 Gh(H) 12.001222000000 -4.025259000000 -9.963640000000 1.007825032230 Gh(C) 16.708860000000 -9.465652000000 -4.251263000000 12.000000000000 Gh(H) 17.547567000000 -9.783604000000 -4.007744000000 1.007825032230 Gh(C) 8.676512000000 -6.915094000000 -7.634388000000 12.000000000000 Gh(H) 8.120353000000 -7.459211000000 -8.142063000000 1.007825032230 Gh(C) 14.289534000000 -9.044680000000 0.489790000000 12.000000000000 Gh(H) 15.052016000000 -9.402825000000 0.883272000000 1.007825032230 Gh(C) 15.897993000000 -3.653434000000 -5.196447000000 12.000000000000 Gh(H) 16.111526000000 -3.000310000000 -5.823818000000 1.007825032230 Gh(C) 11.899637000000 -8.897543000000 0.321940000000 12.000000000000 Gh(H) 11.063745000000 -9.167231000000 0.625995000000 1.007825032230 Gh(C) 8.880835000000 -8.307004000000 -2.923603000000 12.000000000000 Gh(H) 8.661589000000 -9.197600000000 -3.070815000000 1.007825032230 Gh(C) 13.038233000000 -9.437533000000 0.894279000000 12.000000000000 Gh(H) 12.953372000000 -10.079044000000 1.562924000000 1.007825032230 Gh(C) 8.379617000000 -5.569039000000 -7.448653000000 12.000000000000 Gh(H) 7.641421000000 -5.187683000000 -7.865525000000 1.007825032230 Gh(C) 8.355810000000 -6.146890000000 -2.049962000000 12.000000000000 Gh(H) 7.766968000000 -5.564955000000 -1.626211000000 1.007825032230 Gh(C) 14.005248000000 -4.085894000000 -10.092966000000 12.000000000000 Gh(H) 14.073935000000 -3.488050000000 -10.802886000000 1.007825032230 Gh(C) 16.604177000000 -5.244903000000 -3.559229000000 12.000000000000 Gh(H) 17.275031000000 -5.683918000000 -3.087325000000 1.007825032230 Gh(C) 15.138071000000 -4.641836000000 -9.560527000000 12.000000000000 Gh(H) 15.977849000000 -4.433121000000 -9.903104000000 1.007825032230 Gh(C) 8.014462000000 -7.489009000000 -2.249455000000 12.000000000000 Gh(H) 7.208331000000 -7.821854000000 -1.928890000000 1.007825032230 Gh(C) 16.920967000000 -4.317324000000 -4.516795000000 12.000000000000 Gh(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 = 1054.122011794389664 Charge = 0 Multiplicity = 1 Electrons = 122 Nalpha = 61 Nbeta = 61 ==> 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: ANONYMOUS07CBB615 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: ANONYMOUS07CBB615 Number of shells: 16 Number of ECP primitives: 78 Number of ECP core electrons: 56 Max angular momentum: 3 => Loading Basis Set <= Name: ANONYMOUSA1132C10 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 61 61 61 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]: 14305 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: ANONYMOUSA1132C10 Blend: DEF2-TZVP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 1904 Number of basis function: 5876 Number of Cartesian functions: 7010 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 8.4559347300E-07. 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: -1212.37123317529040 -1.21237e+03 0.00000e+00 @DF-RHF iter 1: -1217.98856695048016 -5.61733e+00 5.21272e-04 DIIS @DF-RHF iter 2: -1218.05283067011260 -6.42637e-02 4.40891e-04 DIIS @DF-RHF iter 3: -1218.65757337397554 -6.04743e-01 1.87228e-04 DIIS @DF-RHF iter 4: -1218.68280804017945 -2.52347e-02 6.86446e-05 DIIS @DF-RHF iter 5: -1218.68909418660996 -6.28615e-03 4.52876e-05 DIIS @DF-RHF iter 6: -1218.69277373155023 -3.67954e-03 1.37087e-05 DIIS @DF-RHF iter 7: -1218.69391395591106 -1.14022e-03 1.18021e-05 DIIS @DF-RHF iter 8: -1218.69444270121130 -5.28745e-04 5.92990e-06 DIIS @DF-RHF iter 9: -1218.69463461560758 -1.91914e-04 2.41970e-06 DIIS @DF-RHF iter 10: -1218.69465554230101 -2.09267e-05 1.05138e-06 DIIS @DF-RHF iter 11: -1218.69466076078038 -5.21848e-06 4.12072e-07 DIIS @DF-RHF iter 12: -1218.69466148331708 -7.22537e-07 2.49441e-07 DIIS @DF-RHF iter 13: -1218.69466176477522 -2.81458e-07 1.56912e-07 DIIS @DF-RHF iter 14: -1218.69466193914013 -1.74365e-07 8.11189e-08 DIIS @DF-RHF iter 15: -1218.69466199771523 -5.85751e-08 3.86719e-08 DIIS @DF-RHF iter 16: -1218.69466201031196 -1.25967e-08 2.29764e-08 DIIS @DF-RHF iter 17: -1218.69466200229772 8.01424e-09 1.79597e-08 DIIS @DF-RHF iter 18: -1218.69466200998863 -7.69091e-09 1.38929e-08 DIIS @DF-RHF iter 19: -1218.69466202911190 -1.91233e-08 9.05744e-09 DIIS @DF-RHF iter 20: -1218.69466201527916 1.38327e-08 3.96653e-09 DIIS @DF-RHF iter 21: -1218.69466203173124 -1.64521e-08 1.91305e-09 DIIS @DF-RHF iter 22: -1218.69466202062904 1.11022e-08 1.22892e-09 DIIS @DF-RHF iter 23: -1218.69466201125533 9.37371e-09 8.44810e-10 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.550471 2A -26.547661 3A -26.544498 4A -26.539376 5A -11.619275 6A -11.616912 7A -11.613191 8A -11.606175 9A -11.603935 10A -11.601029 11A -8.051258 12A -7.992137 13A -5.903019 14A -5.902894 15A -5.889253 16A -5.847389 17A -5.838590 18A -5.833273 19A -2.603337 20A -2.602260 21A -2.587379 22A -2.586808 23A -2.582354 24A -2.544374 25A -2.540895 26A -2.535181 27A -2.525129 28A -2.524562 29A -1.860738 30A -1.859426 31A -1.843521 32A -1.840042 33A -1.477349 34A -1.348857 35A -1.295657 36A -1.198520 37A -1.134209 38A -1.128516 39A -1.088841 40A -1.037108 41A -0.988377 42A -0.977085 43A -0.944278 44A -0.937398 45A -0.919807 46A -0.918626 47A -0.894220 48A -0.889573 49A -0.875912 50A -0.870811 51A -0.845959 52A -0.821759 53A -0.778717 54A -0.758555 55A -0.741148 56A -0.648813 57A -0.630424 58A -0.612866 59A -0.599502 60A -0.591824 61A -0.565811 Virtual: 62A -0.433625 63A -0.379646 64A -0.289584 65A -0.157717 66A -0.142076 67A -0.135975 68A -0.093933 69A -0.079852 70A -0.041694 71A -0.034905 72A -0.030750 73A -0.002824 74A 0.002452 75A 0.005177 76A 0.005738 77A 0.007518 78A 0.021774 79A 0.025263 80A 0.029157 81A 0.035786 82A 0.040170 83A 0.051122 84A 0.053562 85A 0.057534 86A 0.059551 87A 0.062086 88A 0.064490 89A 0.066222 90A 0.066416 91A 0.067968 92A 0.071187 93A 0.075139 94A 0.076359 95A 0.078245 96A 0.080528 97A 0.084000 98A 0.088674 99A 0.090056 100A 0.090528 101A 0.095371 102A 0.096796 103A 0.099884 104A 0.100462 105A 0.101512 106A 0.103071 107A 0.103763 108A 0.107154 109A 0.110569 110A 0.112198 111A 0.113036 112A 0.120267 113A 0.120908 114A 0.122321 115A 0.124626 116A 0.125179 117A 0.127071 118A 0.129899 119A 0.131279 120A 0.131630 121A 0.134782 122A 0.136808 123A 0.137655 124A 0.139732 125A 0.140021 126A 0.142588 127A 0.145153 128A 0.146910 129A 0.149777 130A 0.150021 131A 0.153410 132A 0.154474 133A 0.157003 134A 0.158048 135A 0.160785 136A 0.161875 137A 0.163402 138A 0.164636 139A 0.167143 140A 0.167484 141A 0.168966 142A 0.170450 143A 0.170590 144A 0.173599 145A 0.174249 146A 0.177194 147A 0.179020 148A 0.180675 149A 0.182088 150A 0.183450 151A 0.184748 152A 0.185928 153A 0.187104 154A 0.190145 155A 0.191916 156A 0.194028 157A 0.195825 158A 0.196835 159A 0.198308 160A 0.198934 161A 0.201749 162A 0.203532 163A 0.203928 164A 0.207182 165A 0.208124 166A 0.210263 167A 0.210673 168A 0.212329 169A 0.214310 170A 0.217239 171A 0.219482 172A 0.220092 173A 0.220488 174A 0.222938 175A 0.223660 176A 0.225715 177A 0.226798 178A 0.227548 179A 0.229293 180A 0.231182 181A 0.231972 182A 0.235130 183A 0.235766 184A 0.237865 185A 0.239209 186A 0.241683 187A 0.243844 188A 0.244236 189A 0.246113 190A 0.247548 191A 0.248253 192A 0.249166 193A 0.249756 194A 0.251985 195A 0.253736 196A 0.256124 197A 0.256155 198A 0.256608 199A 0.258106 200A 0.261184 201A 0.263157 202A 0.264454 203A 0.264799 204A 0.268383 205A 0.269146 206A 0.270688 207A 0.271748 208A 0.274273 209A 0.275564 210A 0.277862 211A 0.279086 212A 0.280522 213A 0.282705 214A 0.283964 215A 0.284812 216A 0.285550 217A 0.289215 218A 0.289573 219A 0.290280 220A 0.292062 221A 0.294256 222A 0.294893 223A 0.297329 224A 0.299990 225A 0.300253 226A 0.304780 227A 0.306253 228A 0.307084 229A 0.309088 230A 0.310897 231A 0.313041 232A 0.313685 233A 0.315306 234A 0.316375 235A 0.317105 236A 0.319818 237A 0.322597 238A 0.323763 239A 0.324733 240A 0.327724 241A 0.328010 242A 0.330453 243A 0.331982 244A 0.333695 245A 0.334838 246A 0.338560 247A 0.339897 248A 0.342060 249A 0.343480 250A 0.345111 251A 0.345870 252A 0.349155 253A 0.350109 254A 0.352135 255A 0.353281 256A 0.355233 257A 0.356043 258A 0.359968 259A 0.360947 260A 0.362888 261A 0.364220 262A 0.365687 263A 0.367282 264A 0.369658 265A 0.372360 266A 0.376207 267A 0.376676 268A 0.379869 269A 0.380662 270A 0.382723 271A 0.384202 272A 0.386477 273A 0.387774 274A 0.390086 275A 0.391534 276A 0.392988 277A 0.394494 278A 0.398009 279A 0.400397 280A 0.402042 281A 0.405123 282A 0.408033 283A 0.408698 284A 0.410088 285A 0.412337 286A 0.415502 287A 0.419680 288A 0.422433 289A 0.423646 290A 0.428933 291A 0.430590 292A 0.432392 293A 0.433795 294A 0.436943 295A 0.437875 296A 0.437962 297A 0.441677 298A 0.447026 299A 0.450115 300A 0.452097 301A 0.457195 302A 0.459094 303A 0.464698 304A 0.468038 305A 0.471815 306A 0.472282 307A 0.474367 308A 0.479223 309A 0.479577 310A 0.481768 311A 0.486910 312A 0.490480 313A 0.491910 314A 0.494697 315A 0.496831 316A 0.499390 317A 0.502523 318A 0.502835 319A 0.507598 320A 0.509141 321A 0.512998 322A 0.514215 323A 0.516043 324A 0.520109 325A 0.521142 326A 0.525951 327A 0.528575 328A 0.529717 329A 0.531222 330A 0.534408 331A 0.536582 332A 0.540425 333A 0.543445 334A 0.545281 335A 0.546903 336A 0.550451 337A 0.551252 338A 0.554380 339A 0.555754 340A 0.560261 341A 0.560571 342A 0.562441 343A 0.567387 344A 0.570116 345A 0.570883 346A 0.573721 347A 0.578111 348A 0.580731 349A 0.585735 350A 0.585965 351A 0.587888 352A 0.590068 353A 0.592157 354A 0.594380 355A 0.599028 356A 0.600505 357A 0.602568 358A 0.604209 359A 0.606872 360A 0.610884 361A 0.614065 362A 0.614819 363A 0.616455 364A 0.619151 365A 0.621559 366A 0.623335 367A 0.625420 368A 0.628958 369A 0.630647 370A 0.634335 371A 0.636444 372A 0.638301 373A 0.640486 374A 0.644134 375A 0.647104 376A 0.651891 377A 0.653318 378A 0.655767 379A 0.657775 380A 0.661073 381A 0.663334 382A 0.665423 383A 0.669323 384A 0.670363 385A 0.673357 386A 0.673923 387A 0.675974 388A 0.677851 389A 0.680001 390A 0.682444 391A 0.686685 392A 0.688268 393A 0.691049 394A 0.692577 395A 0.694187 396A 0.696369 397A 0.700716 398A 0.701404 399A 0.705102 400A 0.705917 401A 0.708600 402A 0.715287 403A 0.716417 404A 0.720479 405A 0.722182 406A 0.724545 407A 0.728670 408A 0.729165 409A 0.730335 410A 0.732773 411A 0.735856 412A 0.737525 413A 0.740449 414A 0.744443 415A 0.746388 416A 0.748822 417A 0.751320 418A 0.752960 419A 0.756891 420A 0.761493 421A 0.763634 422A 0.766832 423A 0.768322 424A 0.772758 425A 0.773398 426A 0.775459 427A 0.777125 428A 0.781891 429A 0.787645 430A 0.790247 431A 0.792734 432A 0.796310 433A 0.798134 434A 0.801559 435A 0.801763 436A 0.806248 437A 0.808016 438A 0.809881 439A 0.811110 440A 0.814117 441A 0.817162 442A 0.822740 443A 0.825666 444A 0.827276 445A 0.830408 446A 0.832622 447A 0.836910 448A 0.838387 449A 0.840940 450A 0.845670 451A 0.848155 452A 0.850117 453A 0.853350 454A 0.853998 455A 0.856936 456A 0.859635 457A 0.864171 458A 0.869886 459A 0.872996 460A 0.874519 461A 0.876423 462A 0.880828 463A 0.881764 464A 0.882548 465A 0.887908 466A 0.888259 467A 0.892814 468A 0.894067 469A 0.895934 470A 0.897312 471A 0.899578 472A 0.901542 473A 0.904652 474A 0.905641 475A 0.909136 476A 0.912735 477A 0.913845 478A 0.916021 479A 0.919537 480A 0.922511 481A 0.924062 482A 0.930929 483A 0.933249 484A 0.935390 485A 0.941589 486A 0.947396 487A 0.950683 488A 0.954893 489A 0.956198 490A 0.961750 491A 0.964236 492A 0.970143 493A 0.974257 494A 0.976215 495A 0.978902 496A 0.981680 497A 0.985289 498A 0.987182 499A 0.991023 500A 0.992858 501A 1.002660 502A 1.003451 503A 1.006265 504A 1.007953 505A 1.011804 506A 1.015597 507A 1.017105 508A 1.021200 509A 1.032191 510A 1.033849 511A 1.037202 512A 1.041313 513A 1.044878 514A 1.051679 515A 1.056782 516A 1.060971 517A 1.062551 518A 1.072420 519A 1.077931 520A 1.078918 521A 1.081137 522A 1.084973 523A 1.094403 524A 1.097137 525A 1.101667 526A 1.108033 527A 1.110779 528A 1.120478 529A 1.122357 530A 1.135106 531A 1.138950 532A 1.140949 533A 1.143431 534A 1.144427 535A 1.156538 536A 1.160802 537A 1.162070 538A 1.163660 539A 1.165403 540A 1.173717 541A 1.177069 542A 1.185931 543A 1.186681 544A 1.192513 545A 1.196329 546A 1.198533 547A 1.207328 548A 1.212939 549A 1.233624 550A 1.235479 551A 1.254493 552A 1.258275 553A 1.264555 554A 1.267295 555A 1.280502 556A 1.282794 557A 1.291397 558A 1.298416 559A 1.300857 560A 1.318784 561A 1.329068 562A 1.335225 563A 1.341519 564A 1.347781 565A 1.354361 566A 1.356149 567A 1.365381 568A 1.377349 569A 1.384127 570A 1.394389 571A 1.400790 572A 1.403825 573A 1.408693 574A 1.415161 575A 1.425994 576A 1.439182 577A 1.439763 578A 1.454533 579A 1.457816 580A 1.462470 581A 1.475485 582A 1.479901 583A 1.492756 584A 1.498959 585A 1.509594 586A 1.517725 587A 1.540577 588A 1.546743 589A 1.555658 590A 1.563627 591A 1.576187 592A 1.582656 593A 1.588174 594A 1.602376 595A 1.606335 596A 1.611902 597A 1.615931 598A 1.620879 599A 1.627479 600A 1.632827 601A 1.648314 602A 1.653045 603A 1.666768 604A 1.672219 605A 1.675047 606A 1.685943 607A 1.692479 608A 1.693985 609A 1.701520 610A 1.703132 611A 1.706782 612A 1.708083 613A 1.717241 614A 1.727206 615A 1.731798 616A 1.741004 617A 1.748000 618A 1.749458 619A 1.753291 620A 1.756668 621A 1.760948 622A 1.765113 623A 1.765393 624A 1.770230 625A 1.772300 626A 1.779653 627A 1.781990 628A 1.788204 629A 1.789778 630A 1.792344 631A 1.796117 632A 1.798137 633A 1.802979 634A 1.806287 635A 1.810884 636A 1.812351 637A 1.815350 638A 1.820167 639A 1.824006 640A 1.827781 641A 1.833480 642A 1.837715 643A 1.840503 644A 1.842655 645A 1.846003 646A 1.849781 647A 1.856102 648A 1.859856 649A 1.866311 650A 1.866457 651A 1.874049 652A 1.879452 653A 1.881876 654A 1.883511 655A 1.887884 656A 1.888772 657A 1.892186 658A 1.894857 659A 1.896089 660A 1.899489 661A 1.902070 662A 1.904531 663A 1.908004 664A 1.910791 665A 1.912197 666A 1.913795 667A 1.915258 668A 1.916820 669A 1.919230 670A 1.923160 671A 1.926925 672A 1.929688 673A 1.932406 674A 1.933266 675A 1.934757 676A 1.938878 677A 1.941429 678A 1.946461 679A 1.950738 680A 1.955664 681A 1.958089 682A 1.960566 683A 1.964025 684A 1.966227 685A 1.969073 686A 1.973524 687A 1.977698 688A 1.979255 689A 1.984485 690A 1.986857 691A 1.991073 692A 1.994037 693A 1.996902 694A 2.001209 695A 2.001521 696A 2.003813 697A 2.007094 698A 2.008122 699A 2.012277 700A 2.018716 701A 2.020195 702A 2.022941 703A 2.029014 704A 2.030312 705A 2.031265 706A 2.038193 707A 2.044138 708A 2.044965 709A 2.048866 710A 2.052100 711A 2.054285 712A 2.060617 713A 2.064186 714A 2.066856 715A 2.075606 716A 2.079779 717A 2.083843 718A 2.087507 719A 2.090515 720A 2.091953 721A 2.093653 722A 2.097692 723A 2.100940 724A 2.106269 725A 2.110186 726A 2.112143 727A 2.116658 728A 2.121543 729A 2.122491 730A 2.127096 731A 2.131587 732A 2.133507 733A 2.134188 734A 2.140318 735A 2.144763 736A 2.149985 737A 2.151658 738A 2.157989 739A 2.160435 740A 2.168385 741A 2.170300 742A 2.174482 743A 2.176447 744A 2.178805 745A 2.179605 746A 2.182318 747A 2.184007 748A 2.189627 749A 2.192144 750A 2.194508 751A 2.199225 752A 2.200304 753A 2.203174 754A 2.206293 755A 2.209517 756A 2.209929 757A 2.212483 758A 2.215722 759A 2.220523 760A 2.224182 761A 2.226876 762A 2.231623 763A 2.233609 764A 2.236515 765A 2.241403 766A 2.246231 767A 2.249152 768A 2.250803 769A 2.252472 770A 2.252875 771A 2.255397 772A 2.262867 773A 2.264622 774A 2.269722 775A 2.271545 776A 2.276396 777A 2.279989 778A 2.287693 779A 2.289858 780A 2.290845 781A 2.296816 782A 2.302644 783A 2.303662 784A 2.306586 785A 2.311081 786A 2.313013 787A 2.315089 788A 2.317340 789A 2.319786 790A 2.328209 791A 2.328401 792A 2.333217 793A 2.334259 794A 2.341216 795A 2.344929 796A 2.348278 797A 2.350943 798A 2.353049 799A 2.359460 800A 2.361378 801A 2.364588 802A 2.367009 803A 2.373046 804A 2.376286 805A 2.376497 806A 2.383408 807A 2.384510 808A 2.387524 809A 2.388824 810A 2.394374 811A 2.396823 812A 2.398863 813A 2.400290 814A 2.405867 815A 2.409619 816A 2.412666 817A 2.417480 818A 2.421390 819A 2.423597 820A 2.424789 821A 2.427386 822A 2.434878 823A 2.438069 824A 2.440298 825A 2.444997 826A 2.447294 827A 2.450323 828A 2.457203 829A 2.458794 830A 2.463366 831A 2.464439 832A 2.468993 833A 2.473503 834A 2.479322 835A 2.483799 836A 2.487266 837A 2.495697 838A 2.500614 839A 2.509864 840A 2.512500 841A 2.516979 842A 2.519326 843A 2.522942 844A 2.526895 845A 2.532113 846A 2.532672 847A 2.538740 848A 2.545360 849A 2.546854 850A 2.553083 851A 2.556539 852A 2.558987 853A 2.561239 854A 2.567943 855A 2.569977 856A 2.575161 857A 2.578454 858A 2.581333 859A 2.583340 860A 2.588922 861A 2.591860 862A 2.597454 863A 2.602957 864A 2.606063 865A 2.607765 866A 2.612970 867A 2.619829 868A 2.622802 869A 2.624492 870A 2.625246 871A 2.633328 872A 2.642843 873A 2.644042 874A 2.647179 875A 2.650728 876A 2.655483 877A 2.659634 878A 2.663409 879A 2.664613 880A 2.670739 881A 2.675354 882A 2.681664 883A 2.691009 884A 2.695521 885A 2.696404 886A 2.704142 887A 2.710013 888A 2.713109 889A 2.720091 890A 2.725384 891A 2.731268 892A 2.732391 893A 2.740214 894A 2.748254 895A 2.751198 896A 2.758166 897A 2.763634 898A 2.777014 899A 2.787139 900A 2.798846 901A 2.804000 902A 2.809079 903A 2.811289 904A 2.814812 905A 2.818853 906A 2.826908 907A 2.835534 908A 2.841921 909A 2.845049 910A 2.852194 911A 2.863402 912A 2.864354 913A 2.867426 914A 2.867655 915A 2.870890 916A 2.874866 917A 2.884629 918A 2.890533 919A 2.896462 920A 2.908942 921A 2.915681 922A 2.923318 923A 2.926787 924A 2.930166 925A 2.938131 926A 2.947865 927A 2.954450 928A 2.957117 929A 2.961443 930A 2.975691 931A 2.978415 932A 2.995711 933A 3.001100 934A 3.008926 935A 3.015875 936A 3.017527 937A 3.026178 938A 3.032217 939A 3.038777 940A 3.042178 941A 3.049852 942A 3.057600 943A 3.061614 944A 3.070485 945A 3.075349 946A 3.089588 947A 3.091006 948A 3.091736 949A 3.102074 950A 3.105336 951A 3.114359 952A 3.120193 953A 3.126729 954A 3.129923 955A 3.130932 956A 3.138800 957A 3.141577 958A 3.157300 959A 3.163115 960A 3.167926 961A 3.173346 962A 3.174760 963A 3.179336 964A 3.186503 965A 3.194777 966A 3.195505 967A 3.196694 968A 3.202738 969A 3.204376 970A 3.208743 971A 3.212489 972A 3.214411 973A 3.219026 974A 3.225149 975A 3.228005 976A 3.229852 977A 3.232432 978A 3.234946 979A 3.239520 980A 3.241815 981A 3.245466 982A 3.247652 983A 3.251794 984A 3.255514 985A 3.257139 986A 3.260598 987A 3.262773 988A 3.273960 989A 3.276524 990A 3.280946 991A 3.284917 992A 3.288085 993A 3.294427 994A 3.300897 995A 3.301276 996A 3.308796 997A 3.310882 998A 3.316922 999A 3.324456 1000A 3.325978 1001A 3.329167 1002A 3.334509 1003A 3.339491 1004A 3.346645 1005A 3.352948 1006A 3.364132 1007A 3.368250 1008A 3.373183 1009A 3.374853 1010A 3.380797 1011A 3.393097 1012A 3.399220 1013A 3.404576 1014A 3.406783 1015A 3.409490 1016A 3.424393 1017A 3.428627 1018A 3.432608 1019A 3.437803 1020A 3.442930 1021A 3.450010 1022A 3.461757 1023A 3.465775 1024A 3.475568 1025A 3.478767 1026A 3.482219 1027A 3.489623 1028A 3.499529 1029A 3.503872 1030A 3.508293 1031A 3.517219 1032A 3.523668 1033A 3.531864 1034A 3.542935 1035A 3.546588 1036A 3.552153 1037A 3.561954 1038A 3.570350 1039A 3.582586 1040A 3.585428 1041A 3.588698 1042A 3.596313 1043A 3.612659 1044A 3.617994 1045A 3.634148 1046A 3.635774 1047A 3.654909 1048A 3.666477 1049A 3.667287 1050A 3.683899 1051A 3.693156 1052A 3.697552 1053A 3.707358 1054A 3.709775 1055A 3.717080 1056A 3.726816 1057A 3.731032 1058A 3.740633 1059A 3.749947 1060A 3.761148 1061A 3.761783 1062A 3.763202 1063A 3.764576 1064A 3.769799 1065A 3.772483 1066A 3.777868 1067A 3.789751 1068A 3.792773 1069A 3.794152 1070A 3.809159 1071A 3.817829 1072A 3.832446 1073A 3.838309 1074A 3.844237 1075A 3.863792 1076A 3.882197 1077A 3.885616 1078A 3.886106 1079A 3.894332 1080A 3.919475 1081A 3.934705 1082A 3.941767 1083A 3.956638 1084A 3.973172 1085A 3.976807 1086A 3.995978 1087A 4.000492 1088A 4.005955 1089A 4.019465 1090A 4.040949 1091A 4.051346 1092A 4.055399 1093A 4.062168 1094A 4.089498 1095A 4.090029 1096A 4.109522 1097A 4.115005 1098A 4.149019 1099A 4.165956 1100A 4.190386 1101A 4.216547 1102A 4.220372 1103A 4.253957 1104A 4.267900 1105A 4.283407 1106A 4.288379 1107A 4.350647 1108A 4.374287 1109A 4.388123 1110A 4.394208 1111A 4.404697 1112A 4.412175 1113A 4.429628 1114A 4.446631 1115A 4.464726 1116A 4.498808 1117A 4.523116 1118A 4.534902 1119A 4.594663 1120A 4.600071 1121A 4.609950 1122A 4.617533 1123A 4.631175 1124A 4.637075 1125A 4.639895 1126A 4.651880 1127A 4.671136 1128A 4.692344 1129A 4.696539 1130A 4.701529 1131A 4.724840 1132A 4.732252 1133A 4.743898 1134A 4.758104 1135A 4.790781 1136A 4.793721 1137A 4.834170 1138A 4.850230 1139A 4.865063 1140A 4.872353 1141A 4.919547 1142A 4.922374 1143A 4.924925 1144A 4.928881 1145A 4.995020 1146A 5.043172 1147A 5.064234 1148A 5.095030 1149A 5.128039 1150A 5.170847 1151A 5.192352 1152A 5.233541 1153A 5.260176 1154A 5.314797 1155A 5.507519 1156A 5.546952 1157A 5.611796 1158A 5.621851 1159A 5.659675 1160A 5.728050 1161A 5.768872 1162A 5.815679 1163A 5.830858 1164A 5.836230 1165A 5.870531 1166A 5.899771 1167A 5.918017 1168A 5.942981 1169A 5.966300 1170A 6.005481 1171A 6.017030 1172A 6.031371 1173A 6.044286 1174A 6.051586 1175A 6.066399 1176A 6.084687 1177A 6.094311 1178A 6.116011 1179A 6.135925 1180A 6.174808 1181A 6.209337 1182A 6.225777 1183A 6.242123 1184A 6.259802 1185A 6.267327 1186A 6.277796 1187A 6.283925 1188A 6.294395 1189A 6.315849 1190A 6.343747 1191A 6.372157 1192A 6.381758 1193A 6.391197 1194A 6.418282 1195A 6.421306 1196A 6.436365 1197A 6.460451 1198A 6.546169 1199A 6.649467 1200A 6.689828 1201A 6.730628 1202A 6.733947 1203A 6.758573 1204A 6.773271 1205A 6.786005 1206A 6.838545 1207A 6.855148 1208A 6.866736 1209A 6.897906 1210A 6.940199 1211A 9.326449 1212A 9.467065 1213A 17.932126 1214A 17.962069 1215A 17.985451 1216A 17.988664 1217A 18.000812 1218A 18.016858 1219A 18.081744 1220A 18.107179 1221A 18.111286 1222A 18.117009 1223A 18.141121 1224A 18.145348 1225A 18.146877 1226A 18.151223 1227A 18.177749 1228A 18.182565 1229A 18.356635 1230A 18.383905 1231A 18.385709 1232A 18.450709 1233A 18.584965 1234A 18.589144 1235A 18.593745 1236A 18.617093 1237A 18.632766 1238A 18.642635 1239A 18.651683 1240A 18.678390 1241A 18.749996 1242A 18.811285 1243A 19.037947 1244A 19.066422 1245A 19.266954 1246A 19.276496 1247A 19.310542 1248A 19.399058 1249A 20.568273 1250A 20.578864 1251A 20.645721 1252A 20.714111 1253A 20.801713 1254A 20.848348 1255A 20.991214 1256A 21.001091 1257A 21.009636 1258A 21.023627 1259A 21.032451 1260A 21.071121 1261A 25.353811 1262A 25.367936 1263A 25.419803 1264A 25.432740 1265A 34.976752 1266A 35.038675 1267A 35.056096 1268A 35.097765 1269A 35.182811 1270A 35.321594 1271A 43.367778 1272A 43.570100 1273A 44.774246 1274A 45.596943 1275A 47.505255 1276A 47.719260 1277A 50.270762 1278A 50.414498 1279A 78.419460 1280A 78.631154 1281A 118.461827 1282A 118.472859 1283A 137.956058 1284A 137.984749 1285A 137.988686 1286A 138.063989 1287A 378.841591 1288A 378.981340 Final Occupation by Irrep: A DOCC [ 61 ] @DF-RHF Final Energy: -1218.69466201125533 => Energetics <= Nuclear Repulsion Energy = 1054.1220117943896639 One-Electron Energy = -3972.3196204179548658 Two-Electron Energy = 1699.5029466123100974 Total Energy = -1218.6946620112553319 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: 2685.3605 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: -2689.4005 Y: 23.1749 Z: 15.8349 Dipole Moment: [e a0] X: -4.0399 Y: 23.1749 Z: 15.8349 Total: 28.3574 Dipole Moment: [D] X: -10.2684 Y: 58.9047 Z: 40.2484 Total: 72.0773 *** tstop() called on DESKTOP-2IURKBG at Sun Sep 20 18:48:22 2020 Module time: user time = 19513.27 seconds = 325.22 minutes system time = 768.27 seconds = 12.80 minutes total time = 2278 seconds = 37.97 minutes Total time: user time = 69524.16 seconds = 1158.74 minutes system time = 2037.89 seconds = 33.96 minutes total time = 7929 seconds = 132.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS07CBB615 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 ------------ ----------------- ----------------- ----------------- ----------------- Gh(I) 11.083992000000 2.990391000000 1.814147000000 126.904471900000 Gh(F) 11.705767000000 -0.066589000000 2.713241000000 18.998403162730 Gh(F) 11.100741000000 2.285679000000 -1.350636000000 18.998403162730 Gh(C) 11.404201000000 1.188795000000 0.725054000000 12.000000000000 Gh(C) 11.675391000000 -0.000182000000 1.364807000000 12.000000000000 Gh(C) 11.379141000000 1.154010000000 -0.649384000000 12.000000000000 Gh(I) 12.211608000000 -2.990391000000 -1.814147000000 126.904471900000 Gh(F) 11.589833000000 0.066589000000 -2.713241000000 18.998403162730 Gh(F) 12.194859000000 -2.285679000000 1.350636000000 18.998403162730 Gh(C) 11.891399000000 -1.188795000000 -0.725054000000 12.000000000000 Gh(C) 11.620209000000 0.000182000000 -1.364807000000 12.000000000000 Gh(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 = 7887.431698389001212 Charge = 0 Multiplicity = 1 Electrons = 368 Nalpha = 184 Nbeta = 184 ==> 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: ANONYMOUS07CBB615 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: ANONYMOUS07CBB615 Number of shells: 16 Number of ECP primitives: 78 Number of ECP core electrons: 120 Max angular momentum: 3 => Loading Basis Set <= Name: ANONYMOUSA1132C10 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 184 184 184 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]: 14305 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: ANONYMOUSA1132C10 Blend: DEF2-TZVP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 1904 Number of basis function: 5876 Number of Cartesian functions: 7010 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 8.4559347300E-07. 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: -3426.03534757703710 -3.42604e+03 0.00000e+00 @DF-RHF iter 1: -3421.02517027626482 5.01018e+00 1.94761e-03 DIIS @DF-RHF iter 2: -3403.57466901084081 1.74505e+01 5.17475e-03 DIIS @DF-RHF iter 3: -3423.64411988335632 -2.00695e+01 6.47772e-04 DIIS @DF-RHF iter 4: -3423.75814302201252 -1.14023e-01 6.77323e-04 DIIS @DF-RHF iter 5: -3424.15519594194438 -3.97053e-01 2.19562e-04 DIIS @DF-RHF iter 6: -3424.18729296805395 -3.20970e-02 1.93697e-04 DIIS @DF-RHF iter 7: -3424.22871954873153 -4.14266e-02 9.13005e-05 DIIS @DF-RHF iter 8: -3424.24499437204486 -1.62748e-02 6.94930e-05 DIIS @DF-RHF iter 9: -3424.25641551701165 -1.14211e-02 5.68403e-05 DIIS @DF-RHF iter 10: -3424.26744503128793 -1.10295e-02 4.09304e-05 DIIS @DF-RHF iter 11: -3424.27670825838504 -9.26323e-03 1.67740e-05 DIIS @DF-RHF iter 12: -3424.27839015553218 -1.68190e-03 1.34033e-05 DIIS @DF-RHF iter 13: -3424.27898493267730 -5.94777e-04 5.50366e-06 DIIS @DF-RHF iter 14: -3424.27920974605649 -2.24813e-04 3.62161e-06 DIIS @DF-RHF iter 15: -3424.27935635793119 -1.46612e-04 2.31969e-06 DIIS @DF-RHF iter 16: -3424.27940739814585 -5.10402e-05 1.59349e-06 DIIS @DF-RHF iter 17: -3424.27943193253486 -2.45344e-05 1.69035e-06 DIIS @DF-RHF iter 18: -3424.27944121960627 -9.28707e-06 1.47674e-06 DIIS @DF-RHF iter 19: -3424.27944837487394 -7.15527e-06 6.64860e-07 DIIS @DF-RHF iter 20: -3424.27945101070418 -2.63583e-06 3.55640e-07 DIIS @DF-RHF iter 21: -3424.27945236482219 -1.35412e-06 1.79289e-07 DIIS @DF-RHF iter 22: -3424.27945222260814 1.42214e-07 1.00290e-07 DIIS @DF-RHF iter 23: -3424.27945243455588 -2.11948e-07 8.06672e-08 DIIS @DF-RHF iter 24: -3424.27945267214136 -2.37585e-07 5.28390e-08 DIIS @DF-RHF iter 25: -3424.27945245825231 2.13889e-07 3.55413e-08 DIIS @DF-RHF iter 26: -3424.27945252360450 -6.53522e-08 1.92117e-08 DIIS @DF-RHF iter 27: -3424.27945250045150 2.31530e-08 1.13240e-08 DIIS @DF-RHF iter 28: -3424.27945261728973 -1.16838e-07 6.94042e-09 DIIS @DF-RHF iter 29: -3424.27945257720512 4.00846e-08 5.19819e-09 DIIS @DF-RHF iter 30: -3424.27945250900893 6.81962e-08 4.14874e-09 DIIS @DF-RHF iter 31: -3424.27945245648334 5.25256e-08 2.67197e-09 DIIS @DF-RHF iter 32: -3424.27945233283299 1.23650e-07 2.01643e-09 DIIS @DF-RHF iter 33: -3424.27945242530950 -9.24765e-08 1.79890e-09 DIIS @DF-RHF iter 34: -3424.27945254025553 -1.14946e-07 1.46075e-09 DIIS @DF-RHF iter 35: -3424.27945245074488 8.95106e-08 1.36960e-09 DIIS @DF-RHF iter 36: -3424.27945260400293 -1.53258e-07 1.34704e-09 DIIS @DF-RHF iter 37: -3424.27945240823692 1.95766e-07 1.20785e-09 DIIS @DF-RHF iter 38: -3424.27945261521654 -2.06980e-07 1.41805e-09 DIIS @DF-RHF iter 39: -3424.27945262632238 -1.11058e-08 1.56024e-09 DIIS @DF-RHF iter 40: -3424.27945261579089 1.05315e-08 1.33651e-09 DIIS @DF-RHF iter 41: -3424.27945246459694 1.51194e-07 1.05482e-09 DIIS @DF-RHF iter 42: -3424.27945254287397 -7.82770e-08 1.58839e-09 DIIS @DF-RHF iter 43: -3424.27945254859196 -5.71799e-09 1.11696e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -92.158504 2A -92.153962 3A -92.036440 4A -92.036269 5A -15.810074 6A -15.806193 7A -15.708463 8A -15.706578 9A -11.502392 10A -11.499690 11A -11.480586 12A -11.478152 13A -11.471223 14A -11.465009 15A -11.443114 16A -11.442287 17A -11.416622 18A -11.414050 19A -11.413010 20A -11.410636 21A -11.409525 22A -11.407317 23A -11.405201 24A -11.402036 25A -11.382314 26A -11.378443 27A -11.376098 28A -11.374344 29A -11.371924 30A -11.370950 31A -11.370466 32A -11.366963 33A -11.361779 34A -11.358962 35A -11.358034 36A -11.357112 37A -11.344241 38A -11.342275 39A -11.332148 40A -11.328182 41A -11.311108 42A -11.308076 43A -11.304309 44A -11.300580 45A -9.159550 46A -9.155149 47A -9.038315 48A -9.038149 49A -6.840726 50A -6.839710 51A -6.837708 52A -6.836302 53A -6.835242 54A -6.833244 55A -6.720425 56A -6.720276 57A -6.718535 58A -6.718447 59A -6.716794 60A -6.716665 61A -4.671870 62A -4.666551 63A -2.760135 64A -2.759073 65A -2.755328 66A -2.754890 67A -2.750662 68A -2.749292 69A -1.487867 70A -1.486018 71A -1.377779 72A -1.372545 73A -1.336500 74A -1.334045 75A -1.313185 76A -1.311654 77A -1.251045 78A -1.247176 79A -1.225432 80A -1.222759 81A -1.194142 82A -1.192924 83A -1.185092 84A -1.183222 85A -1.171052 86A -1.169652 87A -1.167500 88A -1.164082 89A -1.150232 90A -1.148188 91A -1.055116 92A -1.052490 93A -1.050124 94A -1.047565 95A -1.009872 96A -1.007394 97A -1.002010 98A -1.000574 99A -0.984725 100A -0.982985 101A -0.982056 102A -0.979876 103A -0.945759 104A -0.943078 105A -0.940539 106A -0.933016 107A -0.894455 108A -0.878712 109A -0.873429 110A -0.868726 111A -0.864737 112A -0.862593 113A -0.859277 114A -0.839848 115A -0.836724 116A -0.828274 117A -0.826374 118A -0.802690 119A -0.798438 120A -0.787627 121A -0.783467 122A -0.782392 123A -0.780068 124A -0.775308 125A -0.772701 126A -0.768688 127A -0.767466 128A -0.765848 129A -0.764739 130A -0.756091 131A -0.755607 132A -0.752295 133A -0.738985 134A -0.735908 135A -0.732306 136A -0.727622 137A -0.709841 138A -0.705899 139A -0.702198 140A -0.698828 141A -0.697058 142A -0.689978 143A -0.683779 144A -0.677873 145A -0.675380 146A -0.673281 147A -0.664821 148A -0.660706 149A -0.648833 150A -0.648035 151A -0.644293 152A -0.643269 153A -0.637253 154A -0.635246 155A -0.633818 156A -0.632894 157A -0.630535 158A -0.619284 159A -0.616491 160A -0.609023 161A -0.597133 162A -0.592277 163A -0.581996 164A -0.576055 165A -0.570233 166A -0.561657 167A -0.546580 168A -0.542738 169A -0.539521 170A -0.533341 171A -0.509587 172A -0.501662 173A -0.483449 174A -0.481753 175A -0.477274 176A -0.471885 177A -0.469288 178A -0.466705 179A -0.461055 180A -0.457408 181A -0.452685 182A -0.443025 183A -0.393234 184A -0.387605 Virtual: 185A -0.252468 186A -0.243857 187A -0.179356 188A -0.087827 189A -0.082934 190A -0.037823 191A -0.031950 192A -0.016565 193A -0.013489 194A -0.006882 195A -0.005243 196A 0.001986 197A 0.002889 198A 0.004570 199A 0.007178 200A 0.012566 201A 0.015609 202A 0.017077 203A 0.019620 204A 0.022588 205A 0.025994 206A 0.026790 207A 0.029992 208A 0.031945 209A 0.033390 210A 0.035578 211A 0.037728 212A 0.038202 213A 0.042049 214A 0.043489 215A 0.046016 216A 0.046536 217A 0.048180 218A 0.050359 219A 0.052946 220A 0.054626 221A 0.055710 222A 0.058399 223A 0.058686 224A 0.060342 225A 0.064694 226A 0.066556 227A 0.068514 228A 0.070129 229A 0.071590 230A 0.072188 231A 0.075020 232A 0.077395 233A 0.079878 234A 0.081076 235A 0.083217 236A 0.086343 237A 0.087269 238A 0.089806 239A 0.091745 240A 0.093231 241A 0.093993 242A 0.097947 243A 0.099951 244A 0.103920 245A 0.104962 246A 0.106721 247A 0.107776 248A 0.109552 249A 0.111114 250A 0.111588 251A 0.113801 252A 0.116692 253A 0.118883 254A 0.119475 255A 0.124154 256A 0.124950 257A 0.126319 258A 0.127786 259A 0.129209 260A 0.132054 261A 0.134773 262A 0.135577 263A 0.136967 264A 0.138152 265A 0.139543 266A 0.141250 267A 0.143391 268A 0.144146 269A 0.144871 270A 0.145810 271A 0.146943 272A 0.149057 273A 0.149428 274A 0.153109 275A 0.153946 276A 0.156150 277A 0.157007 278A 0.159092 279A 0.160525 280A 0.161305 281A 0.162567 282A 0.164829 283A 0.166155 284A 0.166553 285A 0.167640 286A 0.170149 287A 0.170919 288A 0.172526 289A 0.175091 290A 0.176001 291A 0.177429 292A 0.179269 293A 0.179936 294A 0.181505 295A 0.182655 296A 0.185430 297A 0.187098 298A 0.188272 299A 0.189429 300A 0.191058 301A 0.192652 302A 0.193143 303A 0.194520 304A 0.196704 305A 0.197937 306A 0.198988 307A 0.199901 308A 0.203511 309A 0.203665 310A 0.205385 311A 0.206958 312A 0.208374 313A 0.210266 314A 0.211542 315A 0.211968 316A 0.213798 317A 0.214353 318A 0.215855 319A 0.216977 320A 0.219555 321A 0.220862 322A 0.222084 323A 0.222923 324A 0.223388 325A 0.224958 326A 0.227223 327A 0.228105 328A 0.229284 329A 0.231230 330A 0.233804 331A 0.234918 332A 0.235631 333A 0.236661 334A 0.238613 335A 0.239622 336A 0.239941 337A 0.241347 338A 0.242556 339A 0.244556 340A 0.244657 341A 0.247816 342A 0.247863 343A 0.249980 344A 0.251027 345A 0.252524 346A 0.253814 347A 0.254882 348A 0.257242 349A 0.258316 350A 0.259195 351A 0.260599 352A 0.261200 353A 0.262400 354A 0.263966 355A 0.265085 356A 0.265943 357A 0.267644 358A 0.268712 359A 0.268730 360A 0.270080 361A 0.272939 362A 0.274569 363A 0.275740 364A 0.276082 365A 0.276525 366A 0.278966 367A 0.280400 368A 0.283595 369A 0.284651 370A 0.287544 371A 0.288052 372A 0.289748 373A 0.290961 374A 0.293405 375A 0.295956 376A 0.296526 377A 0.297821 378A 0.299258 379A 0.300674 380A 0.301400 381A 0.302510 382A 0.302816 383A 0.304284 384A 0.305427 385A 0.307658 386A 0.308402 387A 0.312028 388A 0.314914 389A 0.315665 390A 0.317137 391A 0.317510 392A 0.319702 393A 0.321684 394A 0.322760 395A 0.324886 396A 0.325549 397A 0.328215 398A 0.329455 399A 0.330777 400A 0.332998 401A 0.335716 402A 0.337750 403A 0.338500 404A 0.340955 405A 0.342748 406A 0.343670 407A 0.345846 408A 0.346692 409A 0.348817 410A 0.349188 411A 0.351787 412A 0.352939 413A 0.354118 414A 0.355486 415A 0.357951 416A 0.360930 417A 0.363593 418A 0.364504 419A 0.367009 420A 0.368520 421A 0.369774 422A 0.372898 423A 0.374842 424A 0.376244 425A 0.379853 426A 0.381772 427A 0.381957 428A 0.385263 429A 0.387018 430A 0.388217 431A 0.389658 432A 0.390920 433A 0.392784 434A 0.393010 435A 0.396494 436A 0.397177 437A 0.397760 438A 0.399896 439A 0.402394 440A 0.405273 441A 0.407236 442A 0.408552 443A 0.409831 444A 0.412334 445A 0.413762 446A 0.414942 447A 0.416324 448A 0.419445 449A 0.419979 450A 0.422619 451A 0.423722 452A 0.425736 453A 0.427227 454A 0.431783 455A 0.433158 456A 0.436528 457A 0.438691 458A 0.439135 459A 0.441890 460A 0.442654 461A 0.444033 462A 0.446077 463A 0.446996 464A 0.450129 465A 0.453766 466A 0.455175 467A 0.455855 468A 0.457909 469A 0.459336 470A 0.462967 471A 0.465758 472A 0.467747 473A 0.469937 474A 0.472666 475A 0.473679 476A 0.475248 477A 0.477555 478A 0.479558 479A 0.482890 480A 0.484759 481A 0.492000 482A 0.493577 483A 0.495845 484A 0.500563 485A 0.501423 486A 0.507203 487A 0.510668 488A 0.511414 489A 0.512261 490A 0.517930 491A 0.520301 492A 0.522257 493A 0.525292 494A 0.533017 495A 0.533737 496A 0.537299 497A 0.541985 498A 0.547867 499A 0.548147 500A 0.554159 501A 0.555725 502A 0.559732 503A 0.565640 504A 0.575405 505A 0.580353 506A 0.586408 507A 0.590549 508A 0.593912 509A 0.602104 510A 0.609209 511A 0.610018 512A 0.615501 513A 0.624422 514A 0.629186 515A 0.638833 516A 0.639405 517A 0.643599 518A 0.645412 519A 0.647333 520A 0.650690 521A 0.654705 522A 0.658603 523A 0.661142 524A 0.662560 525A 0.667975 526A 0.672179 527A 0.676591 528A 0.678023 529A 0.683198 530A 0.684926 531A 0.687536 532A 0.689859 533A 0.690624 534A 0.692668 535A 0.694868 536A 0.698794 537A 0.704183 538A 0.707263 539A 0.710424 540A 0.714711 541A 0.716768 542A 0.720790 543A 0.723389 544A 0.729692 545A 0.732032 546A 0.736748 547A 0.740005 548A 0.744565 549A 0.751057 550A 0.753630 551A 0.755540 552A 0.758567 553A 0.762119 554A 0.764527 555A 0.767657 556A 0.770957 557A 0.775423 558A 0.778968 559A 0.783395 560A 0.784780 561A 0.785557 562A 0.790483 563A 0.795976 564A 0.797228 565A 0.799620 566A 0.799730 567A 0.804282 568A 0.807320 569A 0.810745 570A 0.813118 571A 0.813423 572A 0.818190 573A 0.820482 574A 0.823439 575A 0.825213 576A 0.826273 577A 0.828432 578A 0.829709 579A 0.835050 580A 0.836124 581A 0.837078 582A 0.838943 583A 0.841613 584A 0.844707 585A 0.846502 586A 0.851613 587A 0.855533 588A 0.856234 589A 0.858387 590A 0.862120 591A 0.863793 592A 0.865057 593A 0.869521 594A 0.871392 595A 0.873490 596A 0.875118 597A 0.877196 598A 0.877560 599A 0.881735 600A 0.883633 601A 0.885977 602A 0.888650 603A 0.891036 604A 0.895188 605A 0.897803 606A 0.899709 607A 0.902593 608A 0.904818 609A 0.906984 610A 0.907682 611A 0.913698 612A 0.915207 613A 0.918652 614A 0.920115 615A 0.923092 616A 0.924810 617A 0.927618 618A 0.932061 619A 0.933204 620A 0.933577 621A 0.937543 622A 0.941052 623A 0.943219 624A 0.944273 625A 0.947253 626A 0.948676 627A 0.950014 628A 0.952197 629A 0.954046 630A 0.957568 631A 0.960157 632A 0.961089 633A 0.964072 634A 0.965816 635A 0.970944 636A 0.971641 637A 0.975131 638A 0.978821 639A 0.980580 640A 0.982364 641A 0.984545 642A 0.988064 643A 0.989796 644A 0.993122 645A 0.995837 646A 0.998714 647A 1.000180 648A 1.001890 649A 1.003107 650A 1.006234 651A 1.008634 652A 1.010979 653A 1.012780 654A 1.014818 655A 1.018387 656A 1.022829 657A 1.023974 658A 1.025413 659A 1.029156 660A 1.031718 661A 1.031788 662A 1.037172 663A 1.039695 664A 1.040483 665A 1.044665 666A 1.046043 667A 1.050178 668A 1.053600 669A 1.055732 670A 1.057085 671A 1.060970 672A 1.066894 673A 1.068906 674A 1.069251 675A 1.077940 676A 1.078885 677A 1.080126 678A 1.080356 679A 1.085679 680A 1.086595 681A 1.089059 682A 1.090635 683A 1.093506 684A 1.097307 685A 1.098086 686A 1.099258 687A 1.104060 688A 1.107446 689A 1.110192 690A 1.114148 691A 1.116507 692A 1.118633 693A 1.124395 694A 1.129340 695A 1.132025 696A 1.134304 697A 1.137349 698A 1.139992 699A 1.142770 700A 1.144668 701A 1.148559 702A 1.150690 703A 1.155027 704A 1.158442 705A 1.160167 706A 1.161954 707A 1.165257 708A 1.166886 709A 1.168659 710A 1.169299 711A 1.172866 712A 1.178001 713A 1.179241 714A 1.180475 715A 1.183949 716A 1.185103 717A 1.190752 718A 1.192115 719A 1.193094 720A 1.196745 721A 1.198608 722A 1.200004 723A 1.202919 724A 1.206031 725A 1.207387 726A 1.209831 727A 1.213250 728A 1.213661 729A 1.217294 730A 1.220416 731A 1.223059 732A 1.224761 733A 1.225875 734A 1.227881 735A 1.230140 736A 1.232444 737A 1.241571 738A 1.246705 739A 1.249912 740A 1.251417 741A 1.255353 742A 1.260929 743A 1.262211 744A 1.265916 745A 1.269612 746A 1.270369 747A 1.274104 748A 1.280074 749A 1.282238 750A 1.285031 751A 1.288325 752A 1.294473 753A 1.295695 754A 1.297672 755A 1.301661 756A 1.305781 757A 1.310348 758A 1.312432 759A 1.317729 760A 1.319436 761A 1.321411 762A 1.324309 763A 1.330193 764A 1.332879 765A 1.333174 766A 1.343384 767A 1.346040 768A 1.347070 769A 1.351039 770A 1.354041 771A 1.362426 772A 1.364806 773A 1.367827 774A 1.380170 775A 1.382609 776A 1.389194 777A 1.391192 778A 1.398587 779A 1.400397 780A 1.403450 781A 1.407341 782A 1.412146 783A 1.415085 784A 1.417164 785A 1.427680 786A 1.427898 787A 1.432447 788A 1.433702 789A 1.437086 790A 1.443438 791A 1.447029 792A 1.447847 793A 1.449564 794A 1.457303 795A 1.457553 796A 1.473922 797A 1.475265 798A 1.478668 799A 1.479559 800A 1.489972 801A 1.497647 802A 1.503765 803A 1.508460 804A 1.513825 805A 1.523811 806A 1.525204 807A 1.535080 808A 1.543816 809A 1.547802 810A 1.551466 811A 1.557822 812A 1.561363 813A 1.567432 814A 1.573722 815A 1.577290 816A 1.583243 817A 1.586976 818A 1.592365 819A 1.593402 820A 1.601161 821A 1.603644 822A 1.605311 823A 1.620900 824A 1.624398 825A 1.626743 826A 1.630908 827A 1.638236 828A 1.642696 829A 1.648643 830A 1.654843 831A 1.659177 832A 1.660144 833A 1.662695 834A 1.664212 835A 1.667310 836A 1.669468 837A 1.674766 838A 1.678422 839A 1.683166 840A 1.688625 841A 1.689357 842A 1.692200 843A 1.696955 844A 1.706001 845A 1.709436 846A 1.711235 847A 1.720801 848A 1.725203 849A 1.729186 850A 1.735741 851A 1.742859 852A 1.745023 853A 1.745903 854A 1.750695 855A 1.754777 856A 1.757778 857A 1.766204 858A 1.768814 859A 1.774512 860A 1.778984 861A 1.779588 862A 1.781250 863A 1.786555 864A 1.789318 865A 1.794392 866A 1.798124 867A 1.799929 868A 1.803234 869A 1.804975 870A 1.807253 871A 1.814320 872A 1.822832 873A 1.825856 874A 1.826949 875A 1.835496 876A 1.840345 877A 1.843534 878A 1.848136 879A 1.855135 880A 1.861140 881A 1.863059 882A 1.866157 883A 1.868679 884A 1.869946 885A 1.875862 886A 1.877205 887A 1.878707 888A 1.881624 889A 1.886987 890A 1.888360 891A 1.889440 892A 1.894708 893A 1.896858 894A 1.898226 895A 1.901471 896A 1.906940 897A 1.908189 898A 1.910880 899A 1.914946 900A 1.917730 901A 1.921219 902A 1.923561 903A 1.925818 904A 1.932391 905A 1.939687 906A 1.942407 907A 1.946391 908A 1.947150 909A 1.949829 910A 1.954715 911A 1.956834 912A 1.958627 913A 1.962137 914A 1.963645 915A 1.966516 916A 1.968847 917A 1.971144 918A 1.973502 919A 1.973764 920A 1.976041 921A 1.977682 922A 1.980126 923A 1.982869 924A 1.984429 925A 1.989828 926A 1.990093 927A 1.991337 928A 1.993013 929A 1.995258 930A 1.998942 931A 2.002037 932A 2.003993 933A 2.006254 934A 2.007823 935A 2.011906 936A 2.013516 937A 2.015388 938A 2.019124 939A 2.023306 940A 2.025858 941A 2.027500 942A 2.028123 943A 2.034122 944A 2.037279 945A 2.043377 946A 2.044600 947A 2.048474 948A 2.052673 949A 2.054987 950A 2.062212 951A 2.062841 952A 2.067890 953A 2.069141 954A 2.073371 955A 2.076505 956A 2.079589 957A 2.084598 958A 2.085773 959A 2.089395 960A 2.094728 961A 2.096185 962A 2.101028 963A 2.103032 964A 2.108367 965A 2.108765 966A 2.112109 967A 2.115530 968A 2.119651 969A 2.122412 970A 2.124838 971A 2.128314 972A 2.131680 973A 2.136464 974A 2.137677 975A 2.139906 976A 2.141033 977A 2.142145 978A 2.143797 979A 2.147375 980A 2.151786 981A 2.153846 982A 2.156399 983A 2.159973 984A 2.165219 985A 2.168712 986A 2.168895 987A 2.173278 988A 2.174589 989A 2.177836 990A 2.179952 991A 2.186728 992A 2.187950 993A 2.195653 994A 2.199348 995A 2.202087 996A 2.203894 997A 2.209245 998A 2.210348 999A 2.213722 1000A 2.217801 1001A 2.220291 1002A 2.221668 1003A 2.226867 1004A 2.229297 1005A 2.237365 1006A 2.239352 1007A 2.251388 1008A 2.251831 1009A 2.256249 1010A 2.261927 1011A 2.264241 1012A 2.266531 1013A 2.269727 1014A 2.275450 1015A 2.283165 1016A 2.287884 1017A 2.289713 1018A 2.293920 1019A 2.298264 1020A 2.302439 1021A 2.310083 1022A 2.311869 1023A 2.319209 1024A 2.323814 1025A 2.334061 1026A 2.342690 1027A 2.343416 1028A 2.351167 1029A 2.352834 1030A 2.357415 1031A 2.361623 1032A 2.367341 1033A 2.375411 1034A 2.376411 1035A 2.380875 1036A 2.387354 1037A 2.393542 1038A 2.399627 1039A 2.404435 1040A 2.405791 1041A 2.411932 1042A 2.417099 1043A 2.420408 1044A 2.430032 1045A 2.440804 1046A 2.451456 1047A 2.455333 1048A 2.466426 1049A 2.467776 1050A 2.479183 1051A 2.484603 1052A 2.496413 1053A 2.497863 1054A 2.507284 1055A 2.508051 1056A 2.510745 1057A 2.515771 1058A 2.520620 1059A 2.523099 1060A 2.525072 1061A 2.535882 1062A 2.545296 1063A 2.555704 1064A 2.560533 1065A 2.572357 1066A 2.577831 1067A 2.581068 1068A 2.585177 1069A 2.597928 1070A 2.603561 1071A 2.609659 1072A 2.613353 1073A 2.615412 1074A 2.621111 1075A 2.625548 1076A 2.628309 1077A 2.638691 1078A 2.647979 1079A 2.650711 1080A 2.661324 1081A 2.669769 1082A 2.673548 1083A 2.676818 1084A 2.690583 1085A 2.698824 1086A 2.711073 1087A 2.715864 1088A 2.725483 1089A 2.739824 1090A 2.742162 1091A 2.746089 1092A 2.763581 1093A 2.763762 1094A 2.785743 1095A 2.789244 1096A 2.801374 1097A 2.809115 1098A 2.818593 1099A 2.840833 1100A 2.869545 1101A 2.889424 1102A 2.899050 1103A 2.905595 1104A 2.910046 1105A 2.920259 1106A 2.934274 1107A 2.940812 1108A 2.953095 1109A 2.973976 1110A 2.979705 1111A 2.986086 1112A 2.990543 1113A 3.002478 1114A 3.012168 1115A 3.017112 1116A 3.024833 1117A 3.037746 1118A 3.056569 1119A 3.059233 1120A 3.075292 1121A 3.083100 1122A 3.090922 1123A 3.097972 1124A 3.123733 1125A 3.136799 1126A 3.142943 1127A 3.145304 1128A 3.156255 1129A 3.175151 1130A 3.179203 1131A 3.183224 1132A 3.188218 1133A 3.193980 1134A 3.209289 1135A 3.215283 1136A 3.218209 1137A 3.222482 1138A 3.228457 1139A 3.231375 1140A 3.238231 1141A 3.240739 1142A 3.244866 1143A 3.248907 1144A 3.253950 1145A 3.265590 1146A 3.300014 1147A 3.305235 1148A 3.306974 1149A 3.320439 1150A 3.336778 1151A 3.344287 1152A 3.350486 1153A 3.352821 1154A 3.385944 1155A 3.397465 1156A 3.405655 1157A 3.429335 1158A 3.431476 1159A 3.434730 1160A 3.441638 1161A 3.446438 1162A 3.462889 1163A 3.467957 1164A 3.609917 1165A 3.620357 1166A 3.639347 1167A 3.643159 1168A 3.654612 1169A 3.664064 1170A 3.667296 1171A 3.709540 1172A 3.756811 1173A 3.862521 1174A 3.897472 1175A 4.005818 1176A 4.054331 1177A 4.163403 1178A 4.174321 1179A 4.179237 1180A 4.186549 1181A 4.200909 1182A 4.203480 1183A 4.261438 1184A 4.365901 1185A 4.395813 1186A 4.449897 1187A 4.497447 1188A 4.564013 1189A 4.588483 1190A 4.628347 1191A 4.801080 1192A 4.997927 1193A 5.008324 1194A 5.354883 1195A 5.746862 1196A 5.753951 1197A 5.764270 1198A 5.774865 1199A 5.777663 1200A 5.801188 1201A 5.818121 1202A 5.838521 1203A 5.946794 1204A 5.957854 1205A 6.022023 1206A 6.051572 1207A 6.071722 1208A 6.120933 1209A 6.332204 1210A 6.444884 1211A 6.584230 1212A 6.619982 1213A 6.768789 1214A 6.815119 1215A 7.211821 1216A 7.216808 1217A 7.257125 1218A 7.296164 1219A 7.405514 1220A 7.444178 1221A 7.456708 1222A 7.547147 1223A 7.624962 1224A 7.638606 1225A 7.857780 1226A 8.003213 1227A 10.136642 1228A 10.152199 1229A 10.153562 1230A 10.158722 1231A 10.178398 1232A 10.194610 1233A 10.196469 1234A 10.197577 1235A 10.204297 1236A 10.205657 1237A 10.217976 1238A 10.239581 1239A 10.242311 1240A 10.246803 1241A 10.281911 1242A 10.305431 1243A 10.315073 1244A 10.347149 1245A 10.550717 1246A 10.656604 1247A 12.579556 1248A 12.620542 1249A 12.632551 1250A 12.646035 1251A 12.681450 1252A 12.727222 1253A 12.801848 1254A 12.817612 1255A 12.825009 1256A 12.970210 1257A 17.170203 1258A 17.388155 1259A 17.939826 1260A 18.099245 1261A 18.149562 1262A 18.545162 1263A 18.647503 1264A 19.270910 1265A 30.132022 1266A 30.765049 1267A 31.980972 1268A 32.128502 1269A 33.787724 1270A 33.896898 1271A 42.927358 1272A 42.939295 1273A 42.950352 1274A 42.964830 1275A 52.759168 1276A 52.965591 1277A 84.131604 1278A 84.202088 1279A 84.246283 1280A 84.285690 1281A 84.378049 1282A 84.561322 1283A 88.384829 1284A 88.652594 1285A 285.135477 1286A 285.240180 1287A 289.136461 1288A 289.323513 Final Occupation by Irrep: A DOCC [ 184 ] @DF-RHF Final Energy: -3424.27945254859196 => Energetics <= Nuclear Repulsion Energy = 7887.4316983890012125 One-Electron Energy = -20462.2300888008248876 Two-Electron Energy = 9150.5189378632312582 Total Energy = -3424.2794525485915074 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: 9026.7374 Y: -4661.6146 Z: -3188.1384 Electronic Dipole Moment: [e a0] X: -9035.1537 Y: 4662.2534 Z: 3188.3606 Dipole Moment: [e a0] X: -8.4164 Y: 0.6388 Z: 0.2222 Total: 8.4435 Dipole Moment: [D] X: -21.3923 Y: 1.6236 Z: 0.5647 Total: 21.4613 *** tstop() called on DESKTOP-2IURKBG at Sun Sep 20 20:18:49 2020 Module time: user time = 46072.01 seconds = 767.87 minutes system time = 1400.30 seconds = 23.34 minutes total time = 5427 seconds = 90.45 minutes Total time: user time = 115596.17 seconds = 1926.60 minutes system time = 3438.19 seconds = 57.30 minutes total time = 13356 seconds = 222.60 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: ANONYMOUS3641F703 Role: RIFIT Keyword: DF_BASIS_SAPT 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 232 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.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 100 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.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 488 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 19-22 entry N line 144 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.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 30 file /mnt/d/QC/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< exec(content) File "", line 138, in File "/mnt/d/QC/psi4conda/lib//python3.7/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/mnt/d/QC/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: return basstrings qcdb.libmintsbasisset.basishorde['ANONYMOUS3641F703'] = basisspec_psi4_yo__anonymous3641f703 core.set_global_option("DF_BASIS_SAPT", "anonymous3641f703") core.set_global_option("GUESS", "sad") core.set_global_option("FREEZE_CORE", "true") --> energy('sapt0') Psi4 stopped on: Sunday, 20 September 2020 08:29PM Psi4 wall time for execution: 3:53:37.48 *** Psi4 encountered an error. 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