----------------------------------------------------------------------- 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: Saturday, 15 May 2021 06:04PM Process ID: 33552 Host: lesc.ifi.unicamp.br PSIDATADIR: /home/sw/anaconda3/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- molecule cf4_dimer { C 0.00000000 0.00000000 0.00000000 F 0.00000000 1.31819810 0.00000000 F -0.62140450 -0.43939940 1.07630420 F -0.62140450 -0.43939940 -1.07630420 F 1.24280900 -0.43939940 0.00000000 -- C 0.00000000 4.86800000 -0.00000000 F 0.00000000 3.54980190 -0.00000000 F -0.62140450 5.30739940 -1.07630420 F -0.62140450 5.30739940 1.07630420 F 1.24280900 5.30739940 0.00000000 } set basis jun-cc-pVDZ energy('sSAPT0') -------------------------------------------------------------------------- SAPT does not make use of molecular symmetry, further calculations in C1 point group. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 164 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz.gbs atoms 2-5, 7-10 entry F line 266 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: D1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.000000000000 2.434000000000 0.000000000000 12.000000000000 F -0.000000000000 1.115801900000 0.000000000000 18.998403162730 F 1.076304200000 2.873399400000 -0.621404500000 18.998403162730 F -1.076304200000 2.873399400000 -0.621404500000 18.998403162730 F -0.000000000000 2.873399400000 1.242809000000 18.998403162730 C 0.000000000000 -2.434000000000 0.000000000000 12.000000000000 F 0.000000000000 -1.115801900000 0.000000000000 18.998403162730 F -1.076304200000 -2.873399400000 -0.621404500000 18.998403162730 F 1.076304200000 -2.873399400000 -0.621404500000 18.998403162730 F 0.000000000000 -2.873399400000 1.242809000000 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09575 B = 0.01383 C = 0.01383 [cm^-1] Rotational constants: A = 2870.38437 B = 414.69457 C = 414.69457 [MHz] Nuclear repulsion = 608.879292753651384 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 80 Number of basis function: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 6 entry C line 146 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2-5, 7-10 entry F line 314 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 180 180 0 0 0 0 ------------------------------------------------------- Total 180 180 42 42 42 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 270 Number of basis function: 790 Number of Cartesian functions: 910 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.1754783369E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -870.39541971964150 -8.70395e+02 0.00000e+00 @DF-RHF iter 1: -871.06968283149558 -6.74263e-01 4.78581e-03 DIIS @DF-RHF iter 2: -871.26397238342281 -1.94290e-01 2.90941e-03 DIIS @DF-RHF iter 3: -871.34741307095999 -8.34407e-02 2.74215e-04 DIIS @DF-RHF iter 4: -871.34941499440026 -2.00192e-03 7.67268e-05 DIIS @DF-RHF iter 5: -871.34955220530230 -1.37211e-04 1.72516e-05 DIIS @DF-RHF iter 6: -871.34956019197102 -7.98667e-06 4.30657e-06 DIIS @DF-RHF iter 7: -871.34956040330758 -2.11337e-07 8.36265e-07 DIIS @DF-RHF iter 8: -871.34956041435510 -1.10475e-08 8.34011e-08 DIIS @DF-RHF iter 9: -871.34956041453211 -1.77010e-10 1.10621e-08 DIIS @DF-RHF iter 10: -871.34956041453552 -3.41061e-12 2.25765e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.391572 2A -26.391572 3A -26.391571 4A -26.391571 5A -26.391542 6A -26.391542 7A -26.389014 8A -26.389005 9A -11.620904 10A -11.620903 11A -1.821686 12A -1.820060 13A -1.697360 14A -1.693185 15A -1.693185 16A -1.693175 17A -1.693175 18A -1.687843 19A -1.029775 20A -1.014816 21A -0.913223 22A -0.899502 23A -0.899502 24A -0.898227 25A -0.898227 26A -0.884501 27A -0.773638 28A -0.773638 29A -0.770194 30A -0.770194 31A -0.727438 32A -0.718953 33A -0.718953 34A -0.715278 35A -0.715278 36A -0.703643 37A -0.691121 38A -0.691121 39A -0.688671 40A -0.688670 41A -0.684597 42A -0.684597 Virtual: 43A 0.073146 44A 0.080284 45A 0.081234 46A 0.081234 47A 0.102241 48A 0.108006 49A 0.108006 50A 0.152672 51A 0.228817 52A 0.228817 53A 0.246381 54A 0.246381 55A 0.262743 56A 0.262743 57A 0.273940 58A 0.293626 59A 0.307495 60A 0.307495 61A 0.334582 62A 0.334582 63A 0.337802 64A 0.341391 65A 0.348152 66A 0.355542 67A 0.355920 68A 0.355920 69A 0.364258 70A 0.367927 71A 0.367927 72A 0.394244 73A 0.420514 74A 0.432469 75A 0.432469 76A 0.437648 77A 0.437648 78A 0.438487 79A 0.462448 80A 0.470436 81A 0.470436 82A 0.494672 83A 0.502466 84A 0.517777 85A 0.517777 86A 0.545644 87A 0.545644 88A 0.570141 89A 0.674938 90A 0.734885 91A 0.857198 92A 0.857198 93A 0.901667 94A 0.920108 95A 0.929853 96A 0.929853 97A 1.344095 98A 1.344095 99A 1.358458 100A 1.358458 101A 1.441599 102A 1.520467 103A 1.554896 104A 1.615943 105A 1.615943 106A 1.669738 107A 1.669738 108A 1.670092 109A 1.670092 110A 1.688008 111A 1.688008 112A 1.757533 113A 1.757533 114A 1.776201 115A 1.779773 116A 1.792515 117A 1.792515 118A 1.792805 119A 1.796334 120A 1.796334 121A 1.817834 122A 1.825004 123A 1.825541 124A 1.825541 125A 1.834353 126A 2.014171 127A 2.101673 128A 2.101673 129A 2.128881 130A 2.128881 131A 2.131626 132A 2.323047 133A 2.694536 134A 2.694536 135A 2.721340 136A 2.794037 137A 2.794037 138A 2.803689 139A 3.242984 140A 3.383709 141A 3.853485 142A 3.853485 143A 3.855076 144A 3.855121 145A 3.857876 146A 3.857876 147A 3.888974 148A 3.888974 149A 3.890457 150A 3.890457 151A 3.891044 152A 3.891056 153A 3.891916 154A 3.891916 155A 3.892832 156A 3.892832 157A 3.922796 158A 3.922796 159A 3.930977 160A 3.931039 161A 3.931039 162A 3.933639 163A 4.228462 164A 4.228462 165A 4.237513 166A 4.237513 167A 4.238080 168A 4.239098 169A 4.553654 170A 4.559742 171A 4.574918 172A 4.574918 173A 4.577620 174A 4.577620 175A 4.592221 176A 4.592221 177A 4.596154 178A 4.605071 179A 4.605071 180A 4.657978 Final Occupation by Irrep: A DOCC [ 42 ] @DF-RHF Final Energy: -871.34956041453552 => Energetics <= Nuclear Repulsion Energy = 608.8792927536513844 One-Electron Energy = -2426.2124562977960522 Two-Electron Energy = 945.9836031296090368 Total Energy = -871.3495604145355173 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on lesc.ifi.unicamp.br at Sat May 15 18:04:52 2021 Module time: user time = 13.09 seconds = 0.22 minutes system time = 0.30 seconds = 0.01 minutes total time = 13 seconds = 0.22 minutes Total time: user time = 13.09 seconds = 0.22 minutes system time = 0.30 seconds = 0.01 minutes total time = 13 seconds = 0.22 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 164 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz.gbs atoms 2-5, 7-10 entry F line 266 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.000000000000 2.434000000000 0.000000000000 12.000000000000 F -0.000000000000 1.115801900000 0.000000000000 18.998403162730 F 1.076304200000 2.873399400000 -0.621404500000 18.998403162730 F -1.076304200000 2.873399400000 -0.621404500000 18.998403162730 F -0.000000000000 2.873399400000 1.242809000000 18.998403162730 Gh(C) 0.000000000000 -2.434000000000 0.000000000000 12.000000000000 Gh(F) 0.000000000000 -1.115801900000 0.000000000000 18.998403162730 Gh(F) -1.076304200000 -2.873399400000 -0.621404500000 18.998403162730 Gh(F) 1.076304200000 -2.873399400000 -0.621404500000 18.998403162730 Gh(F) 0.000000000000 -2.873399400000 1.242809000000 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09575 B = 0.01383 C = 0.01383 [cm^-1] Rotational constants: A = 2870.38437 B = 414.69457 C = 414.69457 [MHz] Nuclear repulsion = 206.184719000834605 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 80 Number of basis function: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 6 entry C line 146 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2-5, 7-10 entry F line 314 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 180 180 0 0 0 0 ------------------------------------------------------- Total 180 180 21 21 21 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 270 Number of basis function: 790 Number of Cartesian functions: 910 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.1754783369E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -435.18532733924263 -4.35185e+02 0.00000e+00 @DF-RHF iter 1: -435.53849930711363 -3.53172e-01 3.37710e-03 DIIS @DF-RHF iter 2: -435.63582426027358 -9.73250e-02 2.04235e-03 DIIS @DF-RHF iter 3: -435.67698716631821 -4.11629e-02 1.94085e-04 DIIS @DF-RHF iter 4: -435.67799294595829 -1.00578e-03 5.42493e-05 DIIS @DF-RHF iter 5: -435.67806248566274 -6.95397e-05 1.15550e-05 DIIS @DF-RHF iter 6: -435.67806632779002 -3.84213e-06 9.35120e-07 DIIS @DF-RHF iter 7: -435.67806634998010 -2.21901e-08 1.31680e-07 DIIS @DF-RHF iter 8: -435.67806635036948 -3.89377e-10 3.48196e-08 DIIS @DF-RHF iter 9: -435.67806635038562 -1.61435e-11 1.29975e-08 DIIS @DF-RHF iter 10: -435.67806635038704 -1.42109e-12 1.11832e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.392886 2A -26.392780 3A -26.392780 4A -26.392748 5A -11.623131 6A -1.822259 7A -1.694323 8A -1.694323 9A -1.694258 10A -1.022379 11A -0.900268 12A -0.900171 13A -0.900171 14A -0.773176 15A -0.773176 16A -0.718340 17A -0.718303 18A -0.718303 19A -0.689744 20A -0.689708 21A -0.689708 Virtual: 22A 0.047181 23A 0.073870 24A 0.073870 25A 0.075240 26A 0.095551 27A 0.101735 28A 0.101735 29A 0.137513 30A 0.215084 31A 0.216664 32A 0.216664 33A 0.233992 34A 0.233992 35A 0.250217 36A 0.250217 37A 0.250393 38A 0.262311 39A 0.262311 40A 0.283317 41A 0.298363 42A 0.298363 43A 0.310971 44A 0.331817 45A 0.344255 46A 0.344255 47A 0.345220 48A 0.345370 49A 0.359804 50A 0.359804 51A 0.364449 52A 0.407657 53A 0.426817 54A 0.431329 55A 0.431329 56A 0.438351 57A 0.438351 58A 0.473344 59A 0.473344 60A 0.495666 61A 0.519919 62A 0.533610 63A 0.533610 64A 0.572002 65A 0.651000 66A 0.682662 67A 0.682662 68A 0.714663 69A 0.818036 70A 0.888359 71A 0.888359 72A 0.904234 73A 1.002458 74A 1.002458 75A 1.036122 76A 1.041364 77A 1.041364 78A 1.079670 79A 1.202206 80A 1.222413 81A 1.222413 82A 1.284591 83A 1.331315 84A 1.331315 85A 1.347290 86A 1.347290 87A 1.390441 88A 1.411892 89A 1.411892 90A 1.546335 91A 1.647025 92A 1.647025 93A 1.677709 94A 1.677709 95A 1.724746 96A 1.777104 97A 1.780296 98A 1.780296 99A 1.802512 100A 1.802512 101A 1.814346 102A 1.833058 103A 1.981767 104A 2.114235 105A 2.114235 106A 2.177588 107A 2.248719 108A 2.369561 109A 2.369561 110A 2.502210 111A 2.502210 112A 2.613656 113A 2.745645 114A 2.745645 115A 2.804997 116A 3.282244 117A 3.398778 118A 3.398778 119A 3.498534 120A 3.854009 121A 3.854216 122A 3.854216 123A 3.888369 124A 3.888369 125A 3.889998 126A 3.890758 127A 3.890758 128A 3.924721 129A 3.924721 130A 3.931934 131A 4.224095 132A 4.224095 133A 4.234098 134A 4.261440 135A 4.261440 136A 4.295177 137A 4.555071 138A 4.574933 139A 4.574933 140A 4.597488 141A 4.597488 142A 4.623224 143A 4.695842 144A 5.740901 145A 5.741995 146A 5.741995 147A 5.746131 148A 5.746131 149A 5.755171 150A 5.756809 151A 5.756809 152A 5.765164 153A 5.765164 154A 5.772190 155A 6.127412 156A 6.127412 157A 6.131151 158A 6.312588 159A 6.482915 160A 6.482915 161A 6.800734 162A 6.800734 163A 6.834883 164A 7.059398 165A 7.059398 166A 7.273972 167A 7.301451 168A 7.301451 169A 7.325355 170A 7.325355 171A 7.338149 172A 7.542258 173A 7.696624 174A 7.696624 175A 7.782710 176A 18.603545 177A 42.919692 178A 42.919692 179A 42.924314 180A 42.953493 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RHF Final Energy: -435.67806635038704 => Energetics <= Nuclear Repulsion Energy = 206.1847190008346047 One-Electron Energy = -1016.5397041867570351 Two-Electron Energy = 374.6769188355354459 Total Energy = -435.6780663503870414 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 193.1829 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: -193.1848 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: -0.0019 Z: 0.0000 Total: 0.0019 Dipole Moment: [D] X: 0.0000 Y: -0.0047 Z: 0.0000 Total: 0.0047 *** tstop() called on lesc.ifi.unicamp.br at Sat May 15 18:05:02 2021 Module time: user time = 9.57 seconds = 0.16 minutes system time = 0.12 seconds = 0.00 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 22.67 seconds = 0.38 minutes system time = 0.42 seconds = 0.01 minutes total time = 23 seconds = 0.38 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: JUN-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 6 entry C line 164 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz.gbs atoms 2-5, 7-10 entry F line 266 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -0.000000000000 2.434000000000 0.000000000000 12.000000000000 Gh(F) -0.000000000000 1.115801900000 0.000000000000 18.998403162730 Gh(F) 1.076304200000 2.873399400000 -0.621404500000 18.998403162730 Gh(F) -1.076304200000 2.873399400000 -0.621404500000 18.998403162730 Gh(F) -0.000000000000 2.873399400000 1.242809000000 18.998403162730 C 0.000000000000 -2.434000000000 0.000000000000 12.000000000000 F 0.000000000000 -1.115801900000 0.000000000000 18.998403162730 F -1.076304200000 -2.873399400000 -0.621404500000 18.998403162730 F 1.076304200000 -2.873399400000 -0.621404500000 18.998403162730 F 0.000000000000 -2.873399400000 1.242809000000 18.998403162730 Running in c1 symmetry. Rotational constants: A = 0.09575 B = 0.01383 C = 0.01383 [cm^-1] Rotational constants: A = 2870.38437 B = 414.69457 C = 414.69457 [MHz] Nuclear repulsion = 206.184719000834576 Charge = 0 Multiplicity = 1 Electrons = 42 Nalpha = 21 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: JUN-CC-PVDZ Blend: JUN-CC-PVDZ Number of shells: 80 Number of basis function: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 6 entry C line 146 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2-5, 7-10 entry F line 314 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 180 180 0 0 0 0 ------------------------------------------------------- Total 180 180 21 21 21 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory [MiB]: 375 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (JUN-CC-PVDZ AUX) Blend: JUN-CC-PVDZ-JKFIT Number of shells: 270 Number of basis function: 790 Number of Cartesian functions: 910 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.1754783369E-04. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -435.18532733890567 -4.35185e+02 0.00000e+00 @DF-RHF iter 1: -435.53849930676603 -3.53172e-01 3.37710e-03 DIIS @DF-RHF iter 2: -435.63582425992729 -9.73250e-02 2.04235e-03 DIIS @DF-RHF iter 3: -435.67698716597209 -4.11629e-02 1.94085e-04 DIIS @DF-RHF iter 4: -435.67799294561166 -1.00578e-03 5.42493e-05 DIIS @DF-RHF iter 5: -435.67806248531730 -6.95397e-05 1.15550e-05 DIIS @DF-RHF iter 6: -435.67806632744367 -3.84213e-06 9.35120e-07 DIIS @DF-RHF iter 7: -435.67806634963472 -2.21910e-08 1.31680e-07 DIIS @DF-RHF iter 8: -435.67806635002296 -3.88241e-10 3.48196e-08 DIIS @DF-RHF iter 9: -435.67806635004030 -1.73372e-11 1.29975e-08 DIIS @DF-RHF iter 10: -435.67806635004155 -1.25056e-12 1.11832e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -26.392886 2A -26.392780 3A -26.392780 4A -26.392748 5A -11.623131 6A -1.822259 7A -1.694323 8A -1.694323 9A -1.694258 10A -1.022379 11A -0.900268 12A -0.900171 13A -0.900171 14A -0.773176 15A -0.773176 16A -0.718340 17A -0.718303 18A -0.718303 19A -0.689744 20A -0.689708 21A -0.689708 Virtual: 22A 0.047181 23A 0.073870 24A 0.073870 25A 0.075240 26A 0.095551 27A 0.101735 28A 0.101735 29A 0.137513 30A 0.215084 31A 0.216664 32A 0.216664 33A 0.233992 34A 0.233992 35A 0.250217 36A 0.250217 37A 0.250393 38A 0.262311 39A 0.262311 40A 0.283317 41A 0.298363 42A 0.298363 43A 0.310971 44A 0.331817 45A 0.344255 46A 0.344255 47A 0.345220 48A 0.345370 49A 0.359804 50A 0.359804 51A 0.364449 52A 0.407657 53A 0.426817 54A 0.431329 55A 0.431329 56A 0.438351 57A 0.438351 58A 0.473344 59A 0.473344 60A 0.495666 61A 0.519919 62A 0.533610 63A 0.533610 64A 0.572002 65A 0.651000 66A 0.682662 67A 0.682662 68A 0.714663 69A 0.818036 70A 0.888359 71A 0.888359 72A 0.904234 73A 1.002458 74A 1.002458 75A 1.036122 76A 1.041364 77A 1.041364 78A 1.079670 79A 1.202206 80A 1.222413 81A 1.222413 82A 1.284591 83A 1.331315 84A 1.331315 85A 1.347290 86A 1.347290 87A 1.390441 88A 1.411892 89A 1.411892 90A 1.546335 91A 1.647025 92A 1.647025 93A 1.677709 94A 1.677709 95A 1.724746 96A 1.777104 97A 1.780296 98A 1.780296 99A 1.802512 100A 1.802512 101A 1.814346 102A 1.833058 103A 1.981767 104A 2.114235 105A 2.114235 106A 2.177588 107A 2.248719 108A 2.369561 109A 2.369561 110A 2.502210 111A 2.502210 112A 2.613656 113A 2.745645 114A 2.745645 115A 2.804997 116A 3.282244 117A 3.398778 118A 3.398778 119A 3.498534 120A 3.854009 121A 3.854216 122A 3.854216 123A 3.888369 124A 3.888369 125A 3.889998 126A 3.890758 127A 3.890758 128A 3.924721 129A 3.924721 130A 3.931934 131A 4.224095 132A 4.224095 133A 4.234098 134A 4.261440 135A 4.261440 136A 4.295177 137A 4.555071 138A 4.574933 139A 4.574933 140A 4.597488 141A 4.597488 142A 4.623224 143A 4.695842 144A 5.740901 145A 5.741995 146A 5.741995 147A 5.746131 148A 5.746131 149A 5.755171 150A 5.756809 151A 5.756809 152A 5.765164 153A 5.765164 154A 5.772190 155A 6.127412 156A 6.127412 157A 6.131151 158A 6.312588 159A 6.482915 160A 6.482915 161A 6.800734 162A 6.800734 163A 6.834883 164A 7.059398 165A 7.059398 166A 7.273972 167A 7.301451 168A 7.301451 169A 7.325355 170A 7.325355 171A 7.338149 172A 7.542258 173A 7.696624 174A 7.696624 175A 7.782710 176A 18.603545 177A 42.919692 178A 42.919692 179A 42.924314 180A 42.953493 Final Occupation by Irrep: A DOCC [ 21 ] @DF-RHF Final Energy: -435.67806635004155 => Energetics <= Nuclear Repulsion Energy = 206.1847190008345763 One-Electron Energy = -1016.5397041867531698 Two-Electron Energy = 374.6769188358770748 Total Energy = -435.6780663500415471 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.0000 Y: -193.1829 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0000 Y: 193.1848 Z: 0.0000 Dipole Moment: [e a0] X: -0.0000 Y: 0.0019 Z: 0.0000 Total: 0.0019 Dipole Moment: [D] X: -0.0000 Y: 0.0047 Z: 0.0000 Total: 0.0047 *** tstop() called on lesc.ifi.unicamp.br at Sat May 15 18:05:10 2021 Module time: user time = 7.70 seconds = 0.13 minutes system time = 0.09 seconds = 0.00 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 30.37 seconds = 0.51 minutes system time = 0.51 seconds = 0.01 minutes total time = 31 seconds = 0.52 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (JUN-CC-PVDZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 6 entry C line 100 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 2-5, 7-10 entry F line 232 file /home/sw/anaconda3/envs/p4env/share/psi4/basis/jun-cc-pvdz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SSAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<