----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.4a2.dev458 Git: Rev {master} 79a9c7a dirty 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: Tuesday, 10 March 2020 07:59AM Process ID: 27086 Host: e50 PSIDATADIR: /home/kruse/Progs/psi4.bin/share/psi4 Memory: 500.0 MiB Threads: 16 ==> Input File <== -------------------------------------------------------------------------- memory 60 Gb molecule water_dimer { 0 1 O -0.003244 1.511274 0.000000 H 0.070125 0.540684 0.000000 H 0.900899 1.845934 0.000000 -- 0 1 O -0.003244 -1.375885 0.000000 H -0.459556 -1.734864 0.771839 H -0.459556 -1.734864 -0.771839 units angstrom no_reorient symmetry c1 } set globals { basis aug-cc-pVTZ } energy('sapt2+(3)dmp2') -------------------------------------------------------------------------- Memory set to 55.879 GiB by Python driver. Scratch directory: /scratch/kruse/TMP/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 331 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 40 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 57220 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.001815483074 1.481459550992 0.000000000000 15.994914619570 H 0.071553516926 0.510869550992 0.000000000000 1.007825032230 H 0.902327516926 1.816119550992 0.000000000000 1.007825032230 O -0.001815483074 -1.405699449008 0.000000000000 15.994914619570 H -0.458127483074 -1.764678449008 0.771839000000 1.007825032230 H -0.458127483074 -1.764678449008 -0.771839000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 7.31669 B = 0.21661 C = 0.21634 [cm^-1] Rotational constants: A = 219348.73461 B = 6493.94377 C = 6485.81054 [MHz] Nuclear repulsion = 36.609406631903532 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> 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]: 42915 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.3481532312E-04. Reciprocal condition number of the overlap matrix is 2.5921045080E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 184 184 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -151.02000575508595 -1.51020e+02 0.00000e+00 @DF-RHF iter 1: -151.96977030687765 -9.49765e-01 3.45858e-03 DIIS @DF-RHF iter 2: -152.07088684547389 -1.01117e-01 2.27812e-03 DIIS @DF-RHF iter 3: -152.12450691660018 -5.36201e-02 1.68366e-04 DIIS @DF-RHF iter 4: -152.12533517454773 -8.28258e-04 4.06079e-05 DIIS @DF-RHF iter 5: -152.12538457243392 -4.93979e-05 1.30481e-05 DIIS @DF-RHF iter 6: -152.12538941662123 -4.84419e-06 5.84969e-06 DIIS @DF-RHF iter 7: -152.12539016389985 -7.47279e-07 1.15109e-06 DIIS @DF-RHF iter 8: -152.12539022656429 -6.26644e-08 2.01660e-07 DIIS @DF-RHF iter 9: -152.12539022838030 -1.81601e-09 3.28576e-08 DIIS @DF-RHF iter 10: -152.12539022842239 -4.20926e-11 9.22773e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.593521 2A -20.534239 3A -1.376919 4A -1.315780 5A -0.742638 6A -0.692740 7A -0.611472 8A -0.553788 9A -0.529828 10A -0.478350 Virtual: 11A 0.022466 12A 0.045156 13A 0.047085 14A 0.076035 15A 0.122680 16A 0.141683 17A 0.163764 18A 0.169205 19A 0.176760 20A 0.187027 21A 0.214494 22A 0.220732 23A 0.236487 24A 0.244430 25A 0.268755 26A 0.273642 27A 0.300133 28A 0.312653 29A 0.367406 30A 0.370269 31A 0.372658 32A 0.413972 33A 0.414211 34A 0.437625 35A 0.441012 36A 0.454533 37A 0.485590 38A 0.581435 39A 0.595416 40A 0.608018 41A 0.674614 42A 0.704827 43A 0.712045 44A 0.730560 45A 0.754893 46A 0.776746 47A 0.781479 48A 0.793960 49A 0.829361 50A 0.830714 51A 0.864852 52A 0.895692 53A 0.904107 54A 0.935058 55A 0.944232 56A 0.961915 57A 0.968946 58A 0.972863 59A 0.985177 60A 1.002325 61A 1.016310 62A 1.019712 63A 1.035591 64A 1.053329 65A 1.067993 66A 1.130186 67A 1.156001 68A 1.182888 69A 1.184609 70A 1.226517 71A 1.238242 72A 1.247722 73A 1.298796 74A 1.326569 75A 1.399193 76A 1.431128 77A 1.480386 78A 1.504489 79A 1.562732 80A 1.580664 81A 1.644984 82A 1.662742 83A 1.713954 84A 1.720926 85A 1.820063 86A 1.822113 87A 1.943581 88A 1.992403 89A 2.046160 90A 2.076311 91A 2.132785 92A 2.258785 93A 2.312047 94A 2.316407 95A 2.321660 96A 2.418430 97A 2.451092 98A 2.456762 99A 2.476428 100A 2.498018 101A 2.502976 102A 2.511512 103A 2.554615 104A 2.628656 105A 2.657228 106A 2.697635 107A 2.746662 108A 2.754698 109A 2.787496 110A 2.834277 111A 2.858833 112A 2.915677 113A 2.931752 114A 3.010092 115A 3.020976 116A 3.027826 117A 3.741646 118A 3.751708 119A 3.793525 120A 4.025752 121A 4.081669 122A 4.085965 123A 4.195131 124A 4.226678 125A 4.242522 126A 4.246575 127A 4.268405 128A 4.306568 129A 4.352598 130A 4.414614 131A 4.419090 132A 4.469693 133A 4.476799 134A 4.493000 135A 4.499793 136A 4.547102 137A 4.615514 138A 4.718076 139A 4.743381 140A 4.825495 141A 4.863878 142A 5.022492 143A 5.090537 144A 5.144643 145A 5.154508 146A 5.234730 147A 5.291373 148A 5.294733 149A 5.359759 150A 5.419593 151A 5.584082 152A 5.614703 153A 5.741561 154A 5.782994 155A 6.213595 156A 6.345746 157A 6.524410 158A 6.578674 159A 6.789166 160A 6.810646 161A 6.898572 162A 6.973829 163A 7.159141 164A 7.166907 165A 7.272040 166A 7.305917 167A 7.313288 168A 7.326590 169A 7.356282 170A 7.365445 171A 7.389699 172A 7.432735 173A 7.467305 174A 7.556708 175A 7.585095 176A 7.736422 177A 7.896274 178A 7.936255 179A 7.992874 180A 8.091958 181A 8.834053 182A 8.878460 183A 15.680258 184A 16.790329 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12539022842239 => Energetics <= Nuclear Repulsion Energy = 36.6094066319035321 One-Electron Energy = -282.6110400749047926 Two-Electron Energy = 93.8762432145788637 Total Energy = -152.1253902284223898 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: 0.0540 Y: -1.1268 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0391 Y: -0.0079 Z: -0.0000 Dipole Moment: [e a0] X: 0.0149 Y: -1.1347 Z: -0.0000 Total: 1.1348 Dipole Moment: [D] X: 0.0380 Y: -2.8841 Z: -0.0000 Total: 2.8843 *** tstop() called on e50 at Tue Mar 10 07:59:48 2020 Module time: user time = 39.64 seconds = 0.66 minutes system time = 2.02 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 39.64 seconds = 0.66 minutes system time = 2.02 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes *** tstart() called on e50 *** at Tue Mar 10 07:59:48 2020 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 16 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 10 10 174 174 0 -------------------------------------------------------- Will save fitting metric to file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1253902284223898 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1384713707991067 [Eh] Opposite-Spin Energy = -0.4330091090611894 [Eh] Correlation Energy = -0.5714804798602962 [Eh] Total Energy = -152.6968707082826882 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0461571235997022 [Eh] SCS Opposite-Spin Energy = -0.5196109308734274 [Eh] SCS Correlation Energy = -0.5657680544731296 [Eh] SCS Total Energy = -152.6911582828955147 [Eh] ----------------------------------------------------------- *** tstop() called on e50 at Tue Mar 10 07:59:49 2020 Module time: user time = 8.42 seconds = 0.14 minutes system time = 0.35 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 48.07 seconds = 0.80 minutes system time = 2.37 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 331 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 40 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 57220 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.001815483074 1.481459550992 0.000000000000 15.994914619570 H 0.071553516926 0.510869550992 0.000000000000 1.007825032230 H 0.902327516926 1.816119550992 0.000000000000 1.007825032230 Gh(O) -0.001815483074 -1.405699449008 0.000000000000 15.994914619570 Gh(H) -0.458127483074 -1.764678449008 0.771839000000 1.007825032230 Gh(H) -0.458127483074 -1.764678449008 -0.771839000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 7.31669 B = 0.21661 C = 0.21634 [cm^-1] Rotational constants: A = 219348.73461 B = 6493.94377 C = 6485.81054 [MHz] Nuclear repulsion = 9.082403142761605 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> 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]: 42915 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.3481532312E-04. Reciprocal condition number of the overlap matrix is 2.5921045080E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 184 184 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.46326385835486 -7.54633e+01 0.00000e+00 @DF-RHF iter 1: -75.97502532048885 -5.11761e-01 2.54166e-03 DIIS @DF-RHF iter 2: -76.02716501802067 -5.21397e-02 1.74811e-03 DIIS @DF-RHF iter 3: -76.05918539662819 -3.20204e-02 1.19024e-04 DIIS @DF-RHF iter 4: -76.05958916835417 -4.03772e-04 2.90928e-05 DIIS @DF-RHF iter 5: -76.05961553742510 -2.63691e-05 6.64481e-06 DIIS @DF-RHF iter 6: -76.05961772731362 -2.18989e-06 1.46983e-06 DIIS @DF-RHF iter 7: -76.05961784517480 -1.17861e-07 2.68500e-07 DIIS @DF-RHF iter 8: -76.05961784862139 -3.44659e-09 4.54333e-08 DIIS @DF-RHF iter 9: -76.05961784870026 -7.88702e-11 1.14874e-08 DIIS @DF-RHF iter 10: -76.05961784870505 -4.78906e-12 1.63427e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.568526 2A -1.346695 3A -0.714335 4A -0.579832 5A -0.508966 Virtual: 6A 0.021922 7A 0.042300 8A 0.050312 9A 0.072438 10A 0.103058 11A 0.122052 12A 0.149213 13A 0.156627 14A 0.174144 15A 0.178636 16A 0.198149 17A 0.223978 18A 0.245903 19A 0.256060 20A 0.266618 21A 0.287857 22A 0.292906 23A 0.312410 24A 0.322888 25A 0.347368 26A 0.373529 27A 0.377518 28A 0.390051 29A 0.397467 30A 0.441559 31A 0.442323 32A 0.466067 33A 0.556717 34A 0.621693 35A 0.640355 36A 0.700910 37A 0.709863 38A 0.724745 39A 0.746999 40A 0.759821 41A 0.769440 42A 0.791702 43A 0.805753 44A 0.808043 45A 0.846579 46A 0.862145 47A 0.885174 48A 0.890689 49A 0.891591 50A 0.925423 51A 0.943546 52A 0.953342 53A 0.964974 54A 0.978027 55A 1.005563 56A 1.009608 57A 1.019420 58A 1.038670 59A 1.051911 60A 1.084485 61A 1.103896 62A 1.149017 63A 1.152434 64A 1.206098 65A 1.224059 66A 1.233718 67A 1.253324 68A 1.280385 69A 1.320229 70A 1.421612 71A 1.427013 72A 1.448010 73A 1.541814 74A 1.566269 75A 1.595244 76A 1.613919 77A 1.709078 78A 1.733901 79A 1.790280 80A 1.797900 81A 1.809091 82A 1.901194 83A 1.946078 84A 1.958919 85A 2.062525 86A 2.131338 87A 2.258043 88A 2.294122 89A 2.391391 90A 2.404258 91A 2.443926 92A 2.461762 93A 2.462672 94A 2.487525 95A 2.522441 96A 2.533134 97A 2.566717 98A 2.582070 99A 2.645260 100A 2.683303 101A 2.738932 102A 2.745983 103A 2.825390 104A 2.877954 105A 2.954836 106A 2.977563 107A 2.991597 108A 3.126467 109A 3.175996 110A 3.193083 111A 3.285986 112A 3.317433 113A 3.423076 114A 3.541079 115A 3.677950 116A 3.729595 117A 4.037307 118A 4.066962 119A 4.196821 120A 4.216912 121A 4.256614 122A 4.317269 123A 4.365118 124A 4.391284 125A 4.422423 126A 4.448639 127A 4.532677 128A 4.535037 129A 4.593647 130A 4.653687 131A 4.660110 132A 4.764153 133A 4.798378 134A 4.898972 135A 4.980468 136A 5.013310 137A 5.124126 138A 5.136400 139A 5.172644 140A 5.278659 141A 5.338910 142A 5.432156 143A 5.450715 144A 5.535872 145A 5.677358 146A 5.737394 147A 5.745171 148A 5.828145 149A 6.190175 150A 6.244619 151A 6.416534 152A 6.550859 153A 6.649619 154A 6.769115 155A 6.902385 156A 7.016753 157A 7.160044 158A 7.277145 159A 7.321572 160A 7.331936 161A 7.382262 162A 7.508900 163A 7.689816 164A 7.739986 165A 7.846666 166A 7.963007 167A 8.033857 168A 8.117492 169A 8.169867 170A 8.293214 171A 8.730878 172A 8.765275 173A 8.800814 174A 9.785886 175A 9.988110 176A 9.997118 177A 10.252065 178A 11.172840 179A 11.823874 180A 12.229051 181A 13.449412 182A 13.839743 183A 16.445948 184A 65.210804 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.05961784870505 => Energetics <= Nuclear Repulsion Energy = 9.0824031427616045 One-Electron Energy = -122.8473338757452495 Two-Electron Energy = 37.7053128842785981 Total Energy = -76.0596178487050452 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: 1.8129 Y: 26.7938 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -1.1633 Y: -27.2148 Z: -0.0000 Dipole Moment: [e a0] X: 0.6496 Y: -0.4211 Z: -0.0000 Total: 0.7741 Dipole Moment: [D] X: 1.6512 Y: -1.0702 Z: -0.0000 Total: 1.9677 *** tstop() called on e50 at Tue Mar 10 07:59:51 2020 Module time: user time = 24.71 seconds = 0.41 minutes system time = 1.06 seconds = 0.02 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 72.82 seconds = 1.21 minutes system time = 3.43 seconds = 0.06 minutes total time = 6 seconds = 0.10 minutes *** tstart() called on e50 *** at Tue Mar 10 07:59:51 2020 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 16 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 5 5 179 179 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0596178487050452 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0685577852996209 [Eh] Opposite-Spin Energy = -0.2163320226970802 [Eh] Correlation Energy = -0.2848898079967011 [Eh] Total Energy = -76.3445076567017509 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0228525950998736 [Eh] SCS Opposite-Spin Energy = -0.2595984272364962 [Eh] SCS Correlation Energy = -0.2824510223363698 [Eh] SCS Total Energy = -76.3420688710414197 [Eh] ----------------------------------------------------------- *** tstop() called on e50 at Tue Mar 10 07:59:52 2020 Module time: user time = 3.77 seconds = 0.06 minutes system time = 0.21 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 76.60 seconds = 1.28 minutes system time = 3.64 seconds = 0.06 minutes total time = 7 seconds = 0.12 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 331 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 40 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 16 Threads, 57220 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) -0.001815483074 1.481459550992 0.000000000000 15.994914619570 Gh(H) 0.071553516926 0.510869550992 0.000000000000 1.007825032230 Gh(H) 0.902327516926 1.816119550992 0.000000000000 1.007825032230 O -0.001815483074 -1.405699449008 0.000000000000 15.994914619570 H -0.458127483074 -1.764678449008 0.771839000000 1.007825032230 H -0.458127483074 -1.764678449008 -0.771839000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 7.31669 B = 0.21661 C = 0.21634 [cm^-1] Rotational constants: A = 219348.73461 B = 6493.94377 C = 6485.81054 [MHz] Nuclear repulsion = 9.109211746315601 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> 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: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 64 Number of basis function: 184 Number of Cartesian functions: 210 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 4 entry O line 286 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> 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]: 42915 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 116 Number of basis function: 392 Number of Cartesian functions: 482 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 2.3481532312E-04. Reciprocal condition number of the overlap matrix is 2.5921045080E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 184 184 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -75.46655045831058 -7.54666e+01 0.00000e+00 @DF-RHF iter 1: -75.97554511677265 -5.08995e-01 2.54296e-03 DIIS @DF-RHF iter 2: -76.02777392064920 -5.22288e-02 1.74296e-03 DIIS @DF-RHF iter 3: -76.05956143779277 -3.17875e-02 1.18606e-04 DIIS @DF-RHF iter 4: -76.05996097694870 -3.99539e-04 2.88247e-05 DIIS @DF-RHF iter 5: -76.05998670329225 -2.57263e-05 6.55869e-06 DIIS @DF-RHF iter 6: -76.05998882756974 -2.12428e-06 1.45030e-06 DIIS @DF-RHF iter 7: -76.05998894200226 -1.14433e-07 2.66180e-07 DIIS @DF-RHF iter 8: -76.05998894539702 -3.39476e-09 4.49617e-08 DIIS @DF-RHF iter 9: -76.05998894547389 -7.68665e-11 1.12722e-08 DIIS @DF-RHF iter 10: -76.05998894547841 -4.51905e-12 1.58878e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567827 2A -1.347989 3A -0.716050 4A -0.580129 5A -0.509162 Virtual: 6A 0.026669 7A 0.045423 8A 0.047366 9A 0.069026 10A 0.124257 11A 0.142022 12A 0.142250 13A 0.156421 14A 0.166198 15A 0.182657 16A 0.200054 17A 0.227231 18A 0.231416 19A 0.250322 20A 0.279373 21A 0.290970 22A 0.305435 23A 0.318654 24A 0.363332 25A 0.373732 26A 0.375296 27A 0.396541 28A 0.397099 29A 0.426046 30A 0.441615 31A 0.467032 32A 0.473262 33A 0.536208 34A 0.612944 35A 0.655673 36A 0.689779 37A 0.700021 38A 0.729117 39A 0.745671 40A 0.787850 41A 0.792170 42A 0.818206 43A 0.819615 44A 0.827969 45A 0.851513 46A 0.857335 47A 0.877461 48A 0.897085 49A 0.908247 50A 0.925256 51A 0.935956 52A 0.971881 53A 0.975762 54A 1.009326 55A 1.023677 56A 1.026865 57A 1.032102 58A 1.052053 59A 1.053522 60A 1.080004 61A 1.132288 62A 1.149115 63A 1.171979 64A 1.199568 65A 1.215768 66A 1.249424 67A 1.293958 68A 1.305399 69A 1.338925 70A 1.425024 71A 1.491873 72A 1.508080 73A 1.591390 74A 1.610986 75A 1.654129 76A 1.668651 77A 1.718471 78A 1.742099 79A 1.817552 80A 1.829403 81A 1.852766 82A 1.857330 83A 1.899789 84A 2.040054 85A 2.069135 86A 2.128934 87A 2.193109 88A 2.309607 89A 2.371594 90A 2.437399 91A 2.466651 92A 2.485043 93A 2.509611 94A 2.510089 95A 2.555475 96A 2.557957 97A 2.614118 98A 2.621506 99A 2.691535 100A 2.694141 101A 2.737607 102A 2.741497 103A 2.756529 104A 2.798385 105A 2.886735 106A 2.974285 107A 3.022633 108A 3.044649 109A 3.211777 110A 3.216626 111A 3.350616 112A 3.485261 113A 3.496335 114A 3.622329 115A 3.792781 116A 3.805587 117A 3.881070 118A 4.076418 119A 4.226973 120A 4.249966 121A 4.300609 122A 4.416231 123A 4.452693 124A 4.466252 125A 4.484490 126A 4.518752 127A 4.554283 128A 4.610044 129A 4.612346 130A 4.657950 131A 4.716607 132A 4.777312 133A 4.873537 134A 4.905485 135A 4.933375 136A 4.952235 137A 5.126016 138A 5.164546 139A 5.227773 140A 5.307631 141A 5.311269 142A 5.327775 143A 5.472302 144A 5.619917 145A 5.632894 146A 5.696188 147A 5.791375 148A 5.872969 149A 6.126531 150A 6.350679 151A 6.534466 152A 6.556626 153A 6.696010 154A 6.869718 155A 6.971448 156A 7.075222 157A 7.208391 158A 7.315401 159A 7.362764 160A 7.377062 161A 7.395311 162A 7.461617 163A 7.632074 164A 7.716088 165A 7.834113 166A 7.924377 167A 7.977979 168A 8.082317 169A 8.228324 170A 8.313617 171A 8.835817 172A 8.859323 173A 8.981902 174A 9.689155 175A 9.861310 176A 10.117399 177A 10.351958 178A 11.238392 179A 11.773593 180A 12.167666 181A 13.584267 182A 13.981359 183A 16.089140 184A 66.040733 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.05998894547841 => Energetics <= Nuclear Repulsion Energy = 9.1092117463156015 One-Electron Energy = -122.8960876334804624 Two-Electron Energy = 37.7268869416864447 Total Energy = -76.0599889454784091 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: -1.7589 Y: -27.9206 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 1.1529 Y: 27.4435 Z: -0.0000 Dipole Moment: [e a0] X: -0.6060 Y: -0.4771 Z: -0.0000 Total: 0.7713 Dipole Moment: [D] X: -1.5402 Y: -1.2127 Z: -0.0000 Total: 1.9604 *** tstop() called on e50 at Tue Mar 10 07:59:54 2020 Module time: user time = 22.20 seconds = 0.37 minutes system time = 0.94 seconds = 0.02 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 98.85 seconds = 1.65 minutes system time = 4.58 seconds = 0.08 minutes total time = 9 seconds = 0.15 minutes *** tstart() called on e50 *** at Tue Mar 10 07:59:54 2020 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 16 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-RI Number of shells: 112 Number of basis function: 396 Number of Cartesian functions: 492 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 184, NAUX = 396 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 5 5 179 179 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0599889454784091 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0685237929438262 [Eh] Opposite-Spin Energy = -0.2161212882876816 [Eh] Correlation Energy = -0.2846450812315077 [Eh] Total Energy = -76.3446340267099117 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0228412643146087 [Eh] SCS Opposite-Spin Energy = -0.2593455459452179 [Eh] SCS Correlation Energy = -0.2821868102598266 [Eh] SCS Total Energy = -76.3421757557382392 [Eh] ----------------------------------------------------------- *** tstop() called on e50 at Tue Mar 10 07:59:55 2020 Module time: user time = 3.94 seconds = 0.07 minutes system time = 0.17 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 102.81 seconds = 1.71 minutes system time = 4.75 seconds = 0.08 minutes total time = 10 seconds = 0.17 minutes Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 4 entry O line 264 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/kruse/Progs/psi4.bin/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+(3)DMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<