----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3a1.dev234 Git: Rev {master} 538b41e 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, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Wednesday, 24 April 2019 06:06AM Process ID: 14349 Host: john-Precision-T5600 PSIDATADIR: /home/john/psi4/share/psi4 Memory: 500.0 MiB Threads: 30 ==> Input File <== -------------------------------------------------------------------------- molecule water_water { 0 1 O -0.066999140 0.000000000 1.494354740 H 0.815734270 0.000000000 1.865866390 H 0.068855100 0.000000000 0.539142770 -- 0 1 O 0.062547750 0.000000000 -1.422632080 H -0.406965400 -0.760178410 -1.771744500 H -0.406965400 0.760178410 -1.771744500 } set basis aug-cc-pVTZ set opt_coordinates both set geom_maxiter 2000 # set disp_size 0.001 set g_convergence interfrag_tight memory 100000mb # set molden_write true # optimize('mp2', molecule=water_water) set freeze_core true energy('mp2', bsse_type='cp', molecule=water_water) print("CP Corrected MP2 Binding Energy") print("CP_Corrected_2_Body_Interaction_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('cp-corrected 2-body interaction energy'))) energy('sapt2+(3)dmp2') print("SAPT2+(3)dmp2 Binding Energy") print("SAPT_Disp_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt disp energy'))) print("SAPT_Elst_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt elst energy'))) print("SAPT_Exch_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt exch energy'))) print("SAPT_Ind_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt ind energy'))) print("SAPT_Total_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt total energy'))) energy('sapt2+(3)-ct') print("SAPT2+(3) Charge Transfer Estimate|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('sapt ct energy'))) set t 298.15 energy, wavefunction = frequencies('MP2', molecule=water_water, return_wfn=True) electronic_energy = psi_hartree2kcalmol*(get_variable('enthalpy')-get_variable('enthalpy correction')) entropy = psi_hartree2kcalmol * (get_variable('enthalpy correction') - get_variable('gibbs free energy correction')) / get_global_option('t') print("Thermodynamic Analysis at 298.15K") print("Electronic_Energy|{}|kcal/mol".format(electronic_energy)) print("Zero_Point_Vibrational_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('zpve'))) print("Enthalpy_Correction|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('enthalpy correction'))) print("Enthalpy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('enthalpy'))) print("Thermal_Energy_Correction|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('thermal energy correction'))) print("Thermal_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('thermal energy'))) print("Gibbs_Free_Energy_Correction|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('gibbs free energy correction'))) print("Gibbs_Free_Energy|{}|kcal/mol".format(psi_hartree2kcalmol*get_variable('gibbs free energy'))) print("Entropy|{}|kcal/mol.K".format(entropy)) -------------------------------------------------------------------------- Memory set to 93.132 GiB by Python driver. ===> N-Body Interaction Abacus <=== BSSE Treatment: cp Number of 1-body computations: 2 Number of 2-body computations: 1 ==> N-Body: Now computing 1-body complexes <== N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2). SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:31 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) 0.066999469601 1.494360032957 0.000000000000 15.994914619560 Gh(H) -0.815733940399 1.865871682957 0.000000000000 1.007825032070 Gh(H) -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 9.174420065564160 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.5655 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -75.98845660823646 -7.59885e+01 4.80189e-02 @DF-RHF iter 1: -76.02850062808002 -4.00440e-02 8.49065e-03 @DF-RHF iter 2: -76.05184162860482 -2.33410e-02 4.92714e-03 DIIS @DF-RHF iter 3: -76.05996017496167 -8.11855e-03 9.95192e-04 DIIS @DF-RHF iter 4: -76.06045267367328 -4.92499e-04 2.44220e-04 DIIS @DF-RHF iter 5: -76.06054478427725 -9.21106e-05 9.06859e-05 DIIS @DF-RHF iter 6: -76.06055407210144 -9.28782e-06 1.60220e-05 DIIS @DF-RHF iter 7: -76.06055434096359 -2.68862e-07 2.37638e-06 DIIS @DF-RHF iter 8: -76.06055434626816 -5.30457e-09 3.32277e-07 DIIS @DF-RHF iter 9: -76.06055434646079 -1.92628e-10 9.09822e-08 DIIS @DF-RHF iter 10: -76.06055434646854 -7.74492e-12 1.27764e-08 DIIS @DF-RHF iter 11: -76.06055434646859 -5.68434e-14 2.49108e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.567239 2Ap -1.352227 1App -0.717248 3Ap -0.583846 4Ap -0.510084 Virtual: 5Ap 0.026674 6Ap 0.045250 2App 0.047499 7Ap 0.069316 8Ap 0.122923 3App 0.141867 9Ap 0.142174 10Ap 0.155826 11Ap 0.166804 4App 0.183149 12Ap 0.199400 13Ap 0.228370 5App 0.229901 14Ap 0.248998 6App 0.280376 15Ap 0.288756 16Ap 0.304956 7App 0.318682 17Ap 0.362664 18Ap 0.373385 8App 0.375074 9App 0.396088 19Ap 0.396155 20Ap 0.425292 21Ap 0.443370 10App 0.468608 22Ap 0.475551 23Ap 0.539373 11App 0.610631 24Ap 0.657085 25Ap 0.685478 12App 0.696573 13App 0.731355 26Ap 0.742924 27Ap 0.788429 28Ap 0.793641 14App 0.817545 29Ap 0.820268 30Ap 0.830423 15App 0.849872 31Ap 0.857237 32Ap 0.876430 16App 0.899027 33Ap 0.901454 17App 0.926155 34Ap 0.929964 35Ap 0.967073 18App 0.974324 36Ap 1.007657 37Ap 1.021903 19App 1.027734 38Ap 1.035249 20App 1.050304 39Ap 1.054054 21App 1.084862 22App 1.129345 40Ap 1.149839 41Ap 1.168423 23App 1.201024 42Ap 1.215225 24App 1.248534 43Ap 1.290561 44Ap 1.300172 25App 1.321451 45Ap 1.422238 46Ap 1.490441 26App 1.508479 47Ap 1.587061 48Ap 1.600637 27App 1.644355 49Ap 1.662139 50Ap 1.714424 28App 1.742101 51Ap 1.817692 29App 1.833974 52Ap 1.846825 30App 1.854108 53Ap 1.898799 54Ap 2.039917 31App 2.078799 55Ap 2.128120 56Ap 2.215706 57Ap 2.315560 32App 2.368916 58Ap 2.442149 33App 2.461917 59Ap 2.485601 60Ap 2.507055 34App 2.510257 61Ap 2.536593 35App 2.553323 62Ap 2.611597 36App 2.612465 63Ap 2.683408 37App 2.696949 38App 2.728168 64Ap 2.730269 65Ap 2.755706 66Ap 2.800005 39App 2.885551 40App 2.958792 67Ap 3.013873 68Ap 3.041709 69Ap 3.209760 41App 3.218897 70Ap 3.330004 42App 3.488050 71Ap 3.493831 72Ap 3.620088 73Ap 3.807240 43App 3.814907 74Ap 3.863127 44App 4.080707 75Ap 4.222418 45App 4.266855 76Ap 4.308230 46App 4.429165 77Ap 4.437889 78Ap 4.459312 47App 4.496182 79Ap 4.513366 80Ap 4.548704 48App 4.603211 81Ap 4.614560 49App 4.655329 82Ap 4.725726 83Ap 4.785260 50App 4.881951 51App 4.921656 52App 4.926645 84Ap 4.936038 85Ap 5.112924 53App 5.192923 54App 5.229848 55App 5.302498 86Ap 5.329316 87Ap 5.353249 88Ap 5.504277 89Ap 5.652208 56App 5.659043 57App 5.701372 90Ap 5.783009 91Ap 5.900168 92Ap 6.125185 93Ap 6.372888 58App 6.546837 94Ap 6.557975 95Ap 6.700324 96Ap 6.844243 97Ap 6.994386 98Ap 7.108913 99Ap 7.211623 59App 7.325511 60App 7.356574 100Ap 7.391743 61App 7.396931 101Ap 7.437246 102Ap 7.635333 62App 7.721341 103Ap 7.855058 63App 7.960828 104Ap 7.963906 64App 8.080924 105Ap 8.221777 65App 8.327250 106Ap 8.871201 66App 8.908831 107Ap 9.014672 108Ap 9.690341 67App 9.864662 68App 10.110043 109Ap 10.354499 110Ap 11.290224 69App 11.779326 111Ap 12.228276 112Ap 13.636574 113Ap 13.979443 114Ap 16.240825 115Ap 66.436607 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -76.06055434646859 => Energetics <= Nuclear Repulsion Energy = 9.1744200655641599 One-Electron Energy = -123.0086613748237312 Two-Electron Energy = 37.7736869627909897 Total Energy = -76.0605543464685780 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: 0.5925 Y: -28.2032 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0312 Y: 27.7391 Z: 0.0000 Dipole Moment: [e a0] X: 0.6237 Y: -0.4641 Z: 0.0000 Total: 0.7775 Dipole Moment: [D] X: 1.5854 Y: -1.1797 Z: 0.0000 Total: 1.9762 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:35 2019 Module time: user time = 64.29 seconds = 1.07 minutes system time = 4.06 seconds = 0.07 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 64.29 seconds = 1.07 minutes system time = 4.06 seconds = 0.07 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:35 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 1 5 4 179 179 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0605543464685923 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652097966152178 [Eh] Opposite-Spin Energy = -0.2035885058556860 [Eh] Correlation Energy = -0.2687983024709039 [Eh] Total Energy = -76.3293526489394907 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217365988717393 [Eh] SCS Opposite-Spin Energy = -0.2443062070268232 [Eh] SCS Correlation Energy = -0.2660428058985624 [Eh] SCS Total Energy = -76.3265971523671567 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:38 2019 Module time: user time = 18.24 seconds = 0.30 minutes system time = 6.16 seconds = 0.10 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 82.57 seconds = 1.38 minutes system time = 10.22 seconds = 0.17 minutes total time = 7 seconds = 0.12 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -76.32935264893949) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:38 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 Gh(O) -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 Gh(H) 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 Gh(H) 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 9.155609676063742 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.5655 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -75.95181444566998 -7.59518e+01 4.18059e-02 @DF-RHF iter 1: -76.02367780682809 -7.18634e-02 6.98585e-03 @DF-RHF iter 2: -76.05036585960463 -2.66881e-02 5.94164e-03 DIIS @DF-RHF iter 3: -76.05993363885429 -9.56778e-03 8.15264e-04 DIIS @DF-RHF iter 4: -76.06028906445937 -3.55426e-04 2.05381e-04 DIIS @DF-RHF iter 5: -76.06033716128638 -4.80968e-05 4.51975e-05 DIIS @DF-RHF iter 6: -76.06034046520654 -3.30392e-06 6.26882e-06 DIIS @DF-RHF iter 7: -76.06034054851554 -8.33090e-08 9.73457e-07 DIIS @DF-RHF iter 8: -76.06034054970976 -1.19422e-09 1.53265e-07 DIIS @DF-RHF iter 9: -76.06034054973563 -2.58638e-11 4.12553e-08 DIIS @DF-RHF iter 10: -76.06034054973688 -1.25056e-12 9.61070e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.567799 2Ap -1.351352 3Ap -0.716029 4Ap -0.583711 1App -0.509955 Virtual: 5Ap 0.022036 6Ap 0.042317 2App 0.050502 7Ap 0.072721 8Ap 0.102583 9Ap 0.122494 10Ap 0.148867 3App 0.156891 4App 0.173869 11Ap 0.178798 12Ap 0.197790 13Ap 0.223486 5App 0.245323 14Ap 0.255341 15Ap 0.265284 6App 0.287859 16Ap 0.293478 7App 0.312754 17Ap 0.322748 18Ap 0.347764 19Ap 0.372779 8App 0.377291 20Ap 0.390542 9App 0.397285 10App 0.442314 21Ap 0.445387 22Ap 0.468665 23Ap 0.557502 24Ap 0.619904 25Ap 0.640716 26Ap 0.703117 27Ap 0.714382 11App 0.725200 12App 0.747629 13App 0.756794 28Ap 0.768112 29Ap 0.787600 30Ap 0.804274 14App 0.808152 15App 0.846003 31Ap 0.859584 32Ap 0.880417 33Ap 0.891581 16App 0.891783 34Ap 0.923617 17App 0.943967 35Ap 0.952918 18App 0.964241 36Ap 0.978822 37Ap 1.002895 38Ap 1.009972 19App 1.020468 39Ap 1.039323 20App 1.051299 21App 1.084514 40Ap 1.102797 22App 1.149720 41Ap 1.152536 42Ap 1.204549 23App 1.220194 43Ap 1.233432 44Ap 1.252898 24App 1.284046 45Ap 1.305448 25App 1.407189 46Ap 1.418216 47Ap 1.456574 26App 1.539884 48Ap 1.565811 27App 1.596700 49Ap 1.611685 28App 1.707905 50Ap 1.725189 29App 1.791475 51Ap 1.796094 52Ap 1.807658 30App 1.895693 53Ap 1.946330 54Ap 1.962319 31App 2.076814 55Ap 2.131290 56Ap 2.258121 32App 2.294809 33App 2.387320 57Ap 2.403386 58Ap 2.445221 59Ap 2.462625 34App 2.463794 60Ap 2.484388 61Ap 2.512231 62Ap 2.539880 63Ap 2.568348 35App 2.574365 64Ap 2.632936 36App 2.676833 65Ap 2.738180 37App 2.744834 66Ap 2.824684 38App 2.876013 67Ap 2.951992 68Ap 2.968190 39App 2.984303 69Ap 3.124694 40App 3.176372 70Ap 3.194326 71Ap 3.303787 41App 3.317360 72Ap 3.409310 73Ap 3.537496 42App 3.679393 74Ap 3.737326 43App 4.045714 75Ap 4.061984 44App 4.197869 76Ap 4.211035 77Ap 4.269917 45App 4.311098 46App 4.367308 47App 4.394549 78Ap 4.404701 48App 4.451713 79Ap 4.529797 49App 4.553571 80Ap 4.608632 81Ap 4.662291 50App 4.664877 82Ap 4.761739 83Ap 4.802898 84Ap 4.899514 85Ap 4.976964 51App 5.012238 86Ap 5.127154 52App 5.151141 87Ap 5.197324 53App 5.284663 88Ap 5.332458 89Ap 5.446714 54App 5.488514 55App 5.559968 90Ap 5.705709 56App 5.728312 91Ap 5.740671 92Ap 5.855480 93Ap 6.213219 57App 6.248786 94Ap 6.443324 95Ap 6.543417 96Ap 6.646492 58App 6.770848 97Ap 6.930382 59App 7.045632 60App 7.165127 61App 7.282735 98Ap 7.333536 62App 7.339462 99Ap 7.385632 63App 7.497855 100Ap 7.690365 101Ap 7.733721 102Ap 7.865686 103Ap 7.981687 104Ap 8.027033 105Ap 8.127226 64App 8.171798 65App 8.298727 106Ap 8.761823 66App 8.807170 107Ap 8.849347 108Ap 9.785154 67App 9.990533 109Ap 9.996262 110Ap 10.238299 68App 11.233218 111Ap 11.852511 112Ap 12.277498 113Ap 13.500944 69App 13.829981 114Ap 16.651232 115Ap 65.494919 Final Occupation by Irrep: Ap App DOCC [ 4, 1 ] @DF-RHF Final Energy: -76.06034054973688 => Energetics <= Nuclear Repulsion Energy = 9.1556096760637420 One-Electron Energy = -122.9742089670941283 Two-Electron Energy = 37.7582587412935027 Total Energy = -76.0603405497368783 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: -0.6587 Y: 27.1363 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0186 Y: -27.5232 Z: 0.0000 Dipole Moment: [e a0] X: -0.6773 Y: -0.3869 Z: 0.0000 Total: 0.7800 Dipole Moment: [D] X: -1.7215 Y: -0.9835 Z: 0.0000 Total: 1.9827 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:42 2019 Module time: user time = 69.72 seconds = 1.16 minutes system time = 4.10 seconds = 0.07 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 152.56 seconds = 2.54 minutes system time = 14.34 seconds = 0.24 minutes total time = 11 seconds = 0.18 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:42 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 1 5 4 179 179 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0603405497368783 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652422058281001 [Eh] Opposite-Spin Energy = -0.2036293521979013 [Eh] Correlation Energy = -0.2688715580260014 [Eh] Total Energy = -76.3292121077628849 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217474019427000 [Eh] SCS Opposite-Spin Energy = -0.2443552226374816 [Eh] SCS Correlation Energy = -0.2661026245801816 [Eh] SCS Total Energy = -76.3264431743170633 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:44 2019 Module time: user time = 18.01 seconds = 0.30 minutes system time = 0.82 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 170.60 seconds = 2.84 minutes system time = 15.17 seconds = 0.25 minutes total time = 13 seconds = 0.22 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -76.32921210776288) ==> N-Body: Now computing 2-body complexes <== N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2). SCF Algorithm Type (re)set to DF. *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:44 2019 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 36.551239098585697 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.140 [GiB]; user supplied 69.849 [GiB]. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Memory (MB): 71525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.5655 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -151.93481342872585 -1.51935e+02 8.22510e-02 @DF-RHF iter 1: -152.06583278162589 -1.31019e-01 1.12271e-02 @DF-RHF iter 2: -152.11113429842334 -4.53015e-02 8.09651e-03 DIIS @DF-RHF iter 3: -152.12597495247689 -1.48407e-02 1.17974e-03 DIIS @DF-RHF iter 4: -152.12658681982188 -6.11867e-04 2.50308e-04 DIIS @DF-RHF iter 5: -152.12666817645695 -8.13566e-05 9.62478e-05 DIIS @DF-RHF iter 6: -152.12667587154220 -7.69509e-06 2.76777e-05 DIIS @DF-RHF iter 7: -152.12667641976333 -5.48221e-07 7.43799e-06 DIIS @DF-RHF iter 8: -152.12667649755963 -7.77963e-08 1.44266e-06 DIIS @DF-RHF iter 9: -152.12667650097606 -3.41643e-09 3.04927e-07 DIIS @DF-RHF iter 10: -152.12667650111666 -1.40602e-10 7.17507e-08 DIIS @DF-RHF iter 11: -152.12667650112471 -8.04334e-12 1.51157e-08 DIIS @DF-RHF iter 12: -152.12667650112499 -2.84217e-13 2.46625e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591589 2Ap -20.535985 3Ap -1.379424 4Ap -1.322490 1App -0.742369 5Ap -0.694845 6Ap -0.613606 7Ap -0.558552 8Ap -0.531207 2App -0.481492 Virtual: 9Ap 0.022956 3App 0.045568 10Ap 0.046722 11Ap 0.076233 12Ap 0.121679 13Ap 0.142562 14Ap 0.164038 4App 0.169286 5App 0.177451 15Ap 0.186650 16Ap 0.214930 6App 0.219554 17Ap 0.235372 18Ap 0.243593 7App 0.269821 19Ap 0.271869 20Ap 0.299453 8App 0.312904 9App 0.367594 21Ap 0.370126 22Ap 0.371909 10App 0.411678 23Ap 0.413538 24Ap 0.440830 25Ap 0.442749 11App 0.456963 26Ap 0.484933 27Ap 0.580596 12App 0.593425 28Ap 0.611733 29Ap 0.672283 13App 0.707217 30Ap 0.718633 31Ap 0.730828 14App 0.753964 15App 0.776348 32Ap 0.783791 33Ap 0.793089 34Ap 0.827766 16App 0.830982 35Ap 0.859439 36Ap 0.892133 17App 0.904902 37Ap 0.931533 18App 0.944716 38Ap 0.961599 19App 0.966309 39Ap 0.972374 40Ap 0.986833 41Ap 1.000162 20App 1.017484 42Ap 1.023568 21App 1.034442 43Ap 1.053325 22App 1.070149 23App 1.125887 44Ap 1.152410 45Ap 1.183994 24App 1.186386 25App 1.228617 46Ap 1.237629 47Ap 1.242073 48Ap 1.292438 26App 1.308609 49Ap 1.376346 50Ap 1.438605 27App 1.481099 51Ap 1.502417 28App 1.562260 52Ap 1.576247 29App 1.638390 53Ap 1.650401 30App 1.708576 54Ap 1.726616 55Ap 1.816105 31App 1.828504 56Ap 1.947854 57Ap 1.997448 32App 2.056425 58Ap 2.085845 59Ap 2.137053 60Ap 2.259091 33App 2.310766 34App 2.316497 61Ap 2.324175 62Ap 2.418773 35App 2.443155 63Ap 2.455763 64Ap 2.476233 65Ap 2.488080 66Ap 2.503823 36App 2.504356 37App 2.562282 67Ap 2.609890 68Ap 2.665259 38App 2.690940 69Ap 2.752614 39App 2.753210 70Ap 2.778358 71Ap 2.823555 40App 2.857792 41App 2.909858 72Ap 2.929249 73Ap 2.982205 42App 3.009957 74Ap 3.015811 75Ap 3.748136 43App 3.773202 76Ap 3.789626 44App 4.030259 77Ap 4.076625 45App 4.087813 78Ap 4.192056 79Ap 4.233804 46App 4.241041 80Ap 4.258883 47App 4.278450 81Ap 4.308769 48App 4.340695 82Ap 4.411013 49App 4.417564 50App 4.474581 83Ap 4.480837 51App 4.482148 84Ap 4.493629 85Ap 4.550951 52App 4.608854 86Ap 4.735423 87Ap 4.749423 88Ap 4.847198 53App 4.888075 89Ap 5.032290 54App 5.111570 55App 5.173031 90Ap 5.179971 56App 5.238786 57App 5.285670 91Ap 5.322749 92Ap 5.356670 93Ap 5.434594 58App 5.594210 94Ap 5.643758 95Ap 5.741986 96Ap 5.769217 97Ap 6.232786 98Ap 6.372470 59App 6.516187 99Ap 6.569602 60App 6.789756 100Ap 6.794783 101Ap 6.920167 102Ap 6.993171 61App 7.164511 103Ap 7.172534 62App 7.287102 63App 7.309473 64App 7.314028 104Ap 7.334297 65App 7.357201 105Ap 7.372751 106Ap 7.389079 66App 7.436358 107Ap 7.460392 67App 7.539704 108Ap 7.588867 109Ap 7.742081 110Ap 7.929111 68App 7.934385 111Ap 8.014851 112Ap 8.082684 69App 8.885591 113Ap 8.910679 114Ap 15.869605 115Ap 16.968785 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12667650112499 => Energetics <= Nuclear Repulsion Energy = 36.5512390985856968 One-Electron Energy = -282.4527148885309771 Two-Electron Energy = 93.7747992888202759 Total Energy = -152.1266765011249902 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: 0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: 0.0000 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: 0.0000 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:47 2019 Module time: user time = 52.74 seconds = 0.88 minutes system time = 2.59 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 223.56 seconds = 3.73 minutes system time = 17.76 seconds = 0.30 minutes total time = 16 seconds = 0.27 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:47 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266765011249902 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006479674777 [Eh] Opposite-Spin Energy = -0.4077206586462429 [Eh] Correlation Energy = -0.5394213066137206 [Eh] Total Energy = -152.6660978077387085 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002159891592 [Eh] SCS Opposite-Spin Energy = -0.4892647903754914 [Eh] SCS Correlation Energy = -0.5331650063646507 [Eh] SCS Total Energy = -152.6598415074896309 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:49 2019 Module time: user time = 18.66 seconds = 0.31 minutes system time = 0.70 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 242.25 seconds = 4.04 minutes system time = 18.46 seconds = 0.31 minutes total time = 18 seconds = 0.30 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -152.66609780773871) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -152.658564756702 0.000000000000 0.000000000000 2 -152.666097807739 -4.727061089275 -4.727061089275 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 130 file /home/john/psi4/share/psi4/basis/def2-svp.gbs atoms 2-3, 5-6 entry H line 15 file /home/john/psi4/share/psi4/basis/def2-svp.gbs SAPT does not make use of molecular symmetry, further calculations in C1 point group. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 36.551239098585697 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -152.06463433426416 -1.52065e+02 7.34358e-02 @DF-RHF iter 1: -152.06258092059903 2.05341e-03 1.15947e-02 @DF-RHF iter 2: -152.11125952402290 -4.86786e-02 6.28795e-03 DIIS @DF-RHF iter 3: -152.12528261052461 -1.40231e-02 1.18163e-03 DIIS @DF-RHF iter 4: -152.12647618791999 -1.19358e-03 3.48844e-04 DIIS @DF-RHF iter 5: -152.12666109246314 -1.84905e-04 9.47253e-05 DIIS @DF-RHF iter 6: -152.12667578235505 -1.46899e-05 3.09613e-05 DIIS @DF-RHF iter 7: -152.12667641379224 -6.31437e-07 9.16766e-06 DIIS @DF-RHF iter 8: -152.12667649702945 -8.32372e-08 1.57198e-06 DIIS @DF-RHF iter 9: -152.12667650095003 -3.92058e-09 3.30371e-07 DIIS @DF-RHF iter 10: -152.12667650111075 -1.60725e-10 8.04057e-08 DIIS @DF-RHF iter 11: -152.12667650111993 -9.18021e-12 1.38388e-08 DIIS @DF-RHF iter 12: -152.12667650112030 -3.69482e-13 3.67142e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.591589 2A -20.535985 3A -1.379424 4A -1.322490 5A -0.742369 6A -0.694845 7A -0.613606 8A -0.558552 9A -0.531207 10A -0.481492 Virtual: 11A 0.022956 12A 0.045568 13A 0.046722 14A 0.076233 15A 0.121679 16A 0.142562 17A 0.164038 18A 0.169286 19A 0.177451 20A 0.186650 21A 0.214930 22A 0.219554 23A 0.235372 24A 0.243593 25A 0.269821 26A 0.271869 27A 0.299453 28A 0.312904 29A 0.367594 30A 0.370126 31A 0.371909 32A 0.411678 33A 0.413538 34A 0.440830 35A 0.442749 36A 0.456963 37A 0.484933 38A 0.580596 39A 0.593425 40A 0.611733 41A 0.672283 42A 0.707217 43A 0.718633 44A 0.730828 45A 0.753964 46A 0.776348 47A 0.783791 48A 0.793089 49A 0.827766 50A 0.830982 51A 0.859439 52A 0.892133 53A 0.904902 54A 0.931533 55A 0.944716 56A 0.961599 57A 0.966309 58A 0.972374 59A 0.986833 60A 1.000162 61A 1.017484 62A 1.023568 63A 1.034442 64A 1.053325 65A 1.070149 66A 1.125887 67A 1.152410 68A 1.183994 69A 1.186386 70A 1.228617 71A 1.237629 72A 1.242073 73A 1.292438 74A 1.308609 75A 1.376346 76A 1.438605 77A 1.481099 78A 1.502417 79A 1.562260 80A 1.576247 81A 1.638390 82A 1.650401 83A 1.708576 84A 1.726616 85A 1.816105 86A 1.828504 87A 1.947854 88A 1.997448 89A 2.056425 90A 2.085845 91A 2.137053 92A 2.259091 93A 2.310766 94A 2.316497 95A 2.324175 96A 2.418773 97A 2.443155 98A 2.455763 99A 2.476233 100A 2.488080 101A 2.503823 102A 2.504356 103A 2.562282 104A 2.609890 105A 2.665259 106A 2.690940 107A 2.752614 108A 2.753210 109A 2.778358 110A 2.823555 111A 2.857792 112A 2.909858 113A 2.929249 114A 2.982205 115A 3.009957 116A 3.015811 117A 3.748136 118A 3.773202 119A 3.789626 120A 4.030259 121A 4.076625 122A 4.087813 123A 4.192056 124A 4.233804 125A 4.241041 126A 4.258883 127A 4.278450 128A 4.308769 129A 4.340695 130A 4.411013 131A 4.417564 132A 4.474581 133A 4.480837 134A 4.482148 135A 4.493629 136A 4.550951 137A 4.608854 138A 4.735423 139A 4.749423 140A 4.847198 141A 4.888075 142A 5.032290 143A 5.111570 144A 5.173031 145A 5.179971 146A 5.238786 147A 5.285670 148A 5.322749 149A 5.356670 150A 5.434594 151A 5.594210 152A 5.643758 153A 5.741986 154A 5.769217 155A 6.232786 156A 6.372470 157A 6.516187 158A 6.569602 159A 6.789756 160A 6.794783 161A 6.920167 162A 6.993171 163A 7.164511 164A 7.172534 165A 7.287102 166A 7.309473 167A 7.314028 168A 7.334297 169A 7.357201 170A 7.372751 171A 7.389079 172A 7.436358 173A 7.460392 174A 7.539704 175A 7.588867 176A 7.742081 177A 7.929111 178A 7.934385 179A 8.014851 180A 8.082684 181A 8.885591 182A 8.910679 183A 15.869605 184A 16.968785 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12667650112030 => Energetics <= Nuclear Repulsion Energy = 36.5512390985856968 One-Electron Energy = -282.4527148885521228 Two-Electron Energy = 93.7747992888461255 Total Energy = -152.1266765011203006 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: -0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: -0.0000 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: -0.0000 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:54 2019 Module time: user time = 58.52 seconds = 0.98 minutes system time = 3.60 seconds = 0.06 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 306.26 seconds = 5.10 minutes system time = 22.36 seconds = 0.37 minutes total time = 23 seconds = 0.38 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:54 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- Will save fitting metric to file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266765011203006 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006478733944 [Eh] Opposite-Spin Energy = -0.4077206586429092 [Eh] Correlation Energy = -0.5394213065163036 [Eh] Total Energy = -152.6660978076366177 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002159577981 [Eh] SCS Opposite-Spin Energy = -0.4892647903714911 [Eh] SCS Correlation Energy = -0.5331650063292892 [Eh] SCS Total Energy = -152.6598415074495847 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:56 2019 Module time: user time = 18.21 seconds = 0.30 minutes system time = 0.79 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 324.51 seconds = 5.41 minutes system time = 23.15 seconds = 0.39 minutes total time = 25 seconds = 0.42 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 Gh(O) -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 Gh(H) 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 Gh(H) 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 9.155609676063742 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -76.01656039908366 -7.60166e+01 5.13648e-02 @DF-RHF iter 1: -76.02305700336140 -6.49660e-03 8.76227e-03 @DF-RHF iter 2: -76.05060902670380 -2.75520e-02 5.00883e-03 DIIS @DF-RHF iter 3: -76.05952729452409 -8.91827e-03 6.17915e-04 DIIS @DF-RHF iter 4: -76.06020861783752 -6.81323e-04 1.95997e-04 DIIS @DF-RHF iter 5: -76.06033002659166 -1.21409e-04 7.24433e-05 DIIS @DF-RHF iter 6: -76.06034021430045 -1.01877e-05 1.34067e-05 DIIS @DF-RHF iter 7: -76.06034053791353 -3.23613e-07 2.56482e-06 DIIS @DF-RHF iter 8: -76.06034054927238 -1.13588e-08 5.42300e-07 DIIS @DF-RHF iter 9: -76.06034054970901 -4.36629e-10 1.32857e-07 DIIS @DF-RHF iter 10: -76.06034054973472 -2.57074e-11 2.08106e-08 DIIS @DF-RHF iter 11: -76.06034054973519 -4.68958e-13 4.89189e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567799 2A -1.351352 3A -0.716029 4A -0.583711 5A -0.509955 Virtual: 6A 0.022036 7A 0.042317 8A 0.050502 9A 0.072721 10A 0.102583 11A 0.122494 12A 0.148867 13A 0.156891 14A 0.173869 15A 0.178798 16A 0.197790 17A 0.223486 18A 0.245323 19A 0.255341 20A 0.265284 21A 0.287859 22A 0.293478 23A 0.312754 24A 0.322748 25A 0.347764 26A 0.372779 27A 0.377291 28A 0.390542 29A 0.397285 30A 0.442314 31A 0.445387 32A 0.468665 33A 0.557502 34A 0.619904 35A 0.640716 36A 0.703117 37A 0.714382 38A 0.725200 39A 0.747629 40A 0.756794 41A 0.768112 42A 0.787600 43A 0.804274 44A 0.808152 45A 0.846003 46A 0.859584 47A 0.880417 48A 0.891581 49A 0.891783 50A 0.923617 51A 0.943967 52A 0.952918 53A 0.964241 54A 0.978822 55A 1.002895 56A 1.009972 57A 1.020468 58A 1.039323 59A 1.051299 60A 1.084514 61A 1.102797 62A 1.149720 63A 1.152536 64A 1.204549 65A 1.220194 66A 1.233432 67A 1.252898 68A 1.284046 69A 1.305448 70A 1.407189 71A 1.418216 72A 1.456574 73A 1.539884 74A 1.565811 75A 1.596700 76A 1.611685 77A 1.707905 78A 1.725189 79A 1.791475 80A 1.796094 81A 1.807658 82A 1.895693 83A 1.946330 84A 1.962319 85A 2.076814 86A 2.131290 87A 2.258121 88A 2.294809 89A 2.387320 90A 2.403386 91A 2.445221 92A 2.462625 93A 2.463794 94A 2.484388 95A 2.512231 96A 2.539880 97A 2.568348 98A 2.574365 99A 2.632936 100A 2.676833 101A 2.738180 102A 2.744834 103A 2.824684 104A 2.876013 105A 2.951992 106A 2.968190 107A 2.984303 108A 3.124694 109A 3.176372 110A 3.194326 111A 3.303787 112A 3.317360 113A 3.409310 114A 3.537496 115A 3.679393 116A 3.737326 117A 4.045714 118A 4.061984 119A 4.197869 120A 4.211035 121A 4.269917 122A 4.311098 123A 4.367308 124A 4.394549 125A 4.404701 126A 4.451713 127A 4.529797 128A 4.553571 129A 4.608632 130A 4.662291 131A 4.664877 132A 4.761739 133A 4.802898 134A 4.899514 135A 4.976964 136A 5.012238 137A 5.127154 138A 5.151141 139A 5.197324 140A 5.284663 141A 5.332458 142A 5.446714 143A 5.488514 144A 5.559968 145A 5.705709 146A 5.728312 147A 5.740671 148A 5.855480 149A 6.213219 150A 6.248786 151A 6.443324 152A 6.543417 153A 6.646492 154A 6.770848 155A 6.930382 156A 7.045632 157A 7.165127 158A 7.282735 159A 7.333536 160A 7.339462 161A 7.385632 162A 7.497855 163A 7.690365 164A 7.733721 165A 7.865686 166A 7.981687 167A 8.027033 168A 8.127226 169A 8.171798 170A 8.298727 171A 8.761823 172A 8.807170 173A 8.849347 174A 9.785154 175A 9.990533 176A 9.996262 177A 10.238299 178A 11.233218 179A 11.852511 180A 12.277498 181A 13.500944 182A 13.829981 183A 16.651232 184A 65.494919 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06034054973519 => Energetics <= Nuclear Repulsion Energy = 9.1556096760637420 One-Electron Energy = -122.9742091541902624 Two-Electron Energy = 37.7582589283913208 Total Energy = -76.0603405497352014 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: -0.6587 Y: 27.1363 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0186 Y: -27.5232 Z: 0.0000 Dipole Moment: [e a0] X: -0.6773 Y: -0.3869 Z: 0.0000 Total: 0.7800 Dipole Moment: [D] X: -1.7215 Y: -0.9835 Z: 0.0000 Total: 1.9827 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:06:59 2019 Module time: user time = 63.58 seconds = 1.06 minutes system time = 2.64 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 388.23 seconds = 6.47 minutes system time = 25.79 seconds = 0.43 minutes total time = 28 seconds = 0.47 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:06:59 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 1 5 4 179 179 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0603405497351872 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652422064985697 [Eh] Opposite-Spin Energy = -0.2036293532195849 [Eh] Correlation Energy = -0.2688715597181546 [Eh] Total Energy = -76.3292121094533371 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217474021661899 [Eh] SCS Opposite-Spin Energy = -0.2443552238635019 [Eh] SCS Correlation Energy = -0.2661026260296918 [Eh] SCS Total Energy = -76.3264431757648794 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:01 2019 Module time: user time = 10.94 seconds = 0.18 minutes system time = 0.54 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 399.21 seconds = 6.65 minutes system time = 26.34 seconds = 0.44 minutes total time = 30 seconds = 0.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 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) 0.066999469601 1.494360032957 0.000000000000 15.994914619560 Gh(H) -0.815733940399 1.865871682957 0.000000000000 1.007825032070 Gh(H) -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 9.174420065564160 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -76.02143163734132 -7.60214e+01 5.15950e-02 @DF-RHF iter 1: -76.02394367958158 -2.51204e-03 6.18554e-03 @DF-RHF iter 2: -76.05104810755122 -2.71044e-02 5.00739e-03 DIIS @DF-RHF iter 3: -76.05984936439187 -8.80126e-03 8.29194e-04 DIIS @DF-RHF iter 4: -76.06044376414829 -5.94400e-04 2.58119e-04 DIIS @DF-RHF iter 5: -76.06054514035753 -1.01376e-04 6.74182e-05 DIIS @DF-RHF iter 6: -76.06055402141948 -8.88106e-06 1.28351e-05 DIIS @DF-RHF iter 7: -76.06055433508172 -3.13662e-07 2.48531e-06 DIIS @DF-RHF iter 8: -76.06055434597226 -1.08905e-08 5.41672e-07 DIIS @DF-RHF iter 9: -76.06055434643538 -4.63118e-10 1.37451e-07 DIIS @DF-RHF iter 10: -76.06055434646653 -3.11502e-11 2.11386e-08 DIIS @DF-RHF iter 11: -76.06055434646694 -4.12115e-13 3.95043e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567239 2A -1.352227 3A -0.717248 4A -0.583846 5A -0.510084 Virtual: 6A 0.026674 7A 0.045250 8A 0.047499 9A 0.069316 10A 0.122923 11A 0.141867 12A 0.142174 13A 0.155826 14A 0.166804 15A 0.183149 16A 0.199400 17A 0.228370 18A 0.229901 19A 0.248998 20A 0.280376 21A 0.288756 22A 0.304956 23A 0.318682 24A 0.362664 25A 0.373385 26A 0.375074 27A 0.396088 28A 0.396155 29A 0.425292 30A 0.443370 31A 0.468608 32A 0.475551 33A 0.539373 34A 0.610631 35A 0.657085 36A 0.685478 37A 0.696573 38A 0.731355 39A 0.742924 40A 0.788429 41A 0.793641 42A 0.817545 43A 0.820268 44A 0.830423 45A 0.849872 46A 0.857237 47A 0.876430 48A 0.899027 49A 0.901454 50A 0.926155 51A 0.929964 52A 0.967073 53A 0.974324 54A 1.007657 55A 1.021903 56A 1.027734 57A 1.035249 58A 1.050304 59A 1.054054 60A 1.084862 61A 1.129345 62A 1.149839 63A 1.168423 64A 1.201024 65A 1.215225 66A 1.248534 67A 1.290561 68A 1.300172 69A 1.321451 70A 1.422238 71A 1.490441 72A 1.508479 73A 1.587061 74A 1.600637 75A 1.644355 76A 1.662139 77A 1.714424 78A 1.742101 79A 1.817692 80A 1.833974 81A 1.846825 82A 1.854108 83A 1.898799 84A 2.039917 85A 2.078799 86A 2.128120 87A 2.215706 88A 2.315560 89A 2.368916 90A 2.442149 91A 2.461917 92A 2.485601 93A 2.507055 94A 2.510257 95A 2.536593 96A 2.553323 97A 2.611597 98A 2.612465 99A 2.683408 100A 2.696949 101A 2.728168 102A 2.730269 103A 2.755706 104A 2.800005 105A 2.885551 106A 2.958792 107A 3.013873 108A 3.041709 109A 3.209760 110A 3.218897 111A 3.330004 112A 3.488050 113A 3.493831 114A 3.620088 115A 3.807240 116A 3.814907 117A 3.863127 118A 4.080707 119A 4.222418 120A 4.266855 121A 4.308230 122A 4.429165 123A 4.437889 124A 4.459312 125A 4.496182 126A 4.513366 127A 4.548704 128A 4.603211 129A 4.614560 130A 4.655329 131A 4.725726 132A 4.785260 133A 4.881951 134A 4.921656 135A 4.926645 136A 4.936038 137A 5.112924 138A 5.192923 139A 5.229848 140A 5.302498 141A 5.329316 142A 5.353249 143A 5.504277 144A 5.652208 145A 5.659043 146A 5.701372 147A 5.783009 148A 5.900168 149A 6.125185 150A 6.372888 151A 6.546837 152A 6.557975 153A 6.700324 154A 6.844243 155A 6.994386 156A 7.108913 157A 7.211623 158A 7.325511 159A 7.356574 160A 7.391743 161A 7.396931 162A 7.437246 163A 7.635333 164A 7.721341 165A 7.855058 166A 7.960828 167A 7.963906 168A 8.080924 169A 8.221777 170A 8.327250 171A 8.871201 172A 8.908831 173A 9.014672 174A 9.690341 175A 9.864662 176A 10.110043 177A 10.354499 178A 11.290224 179A 11.779326 180A 12.228276 181A 13.636574 182A 13.979443 183A 16.240825 184A 66.436607 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06055434646694 => Energetics <= Nuclear Repulsion Energy = 9.1744200655641599 One-Electron Energy = -123.0086615540670323 Two-Electron Energy = 37.7736871420359179 Total Energy = -76.0605543464669438 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: 0.5925 Y: -28.2032 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0312 Y: 27.7391 Z: -0.0000 Dipole Moment: [e a0] X: 0.6237 Y: -0.4641 Z: -0.0000 Total: 0.7775 Dipole Moment: [D] X: 1.5854 Y: -1.1797 Z: -0.0000 Total: 1.9762 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:05 2019 Module time: user time = 71.45 seconds = 1.19 minutes system time = 3.56 seconds = 0.06 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 470.78 seconds = 7.85 minutes system time = 29.90 seconds = 0.50 minutes total time = 34 seconds = 0.57 minutes *** tstart() called on john-Precision-T5600 *** at Wed Apr 24 06:07:05 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 1 5 4 179 179 0 -------------------------------------------------------- Will attempt to load fitting metric from file 97. ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -76.0605543464669438 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.0652097966711131 [Eh] Opposite-Spin Energy = -0.2035885060937032 [Eh] Correlation Energy = -0.2687983027648163 [Eh] Total Energy = -76.3293526492317653 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0217365988903710 [Eh] SCS Opposite-Spin Energy = -0.2443062073124438 [Eh] SCS Correlation Energy = -0.2660428062028149 [Eh] SCS Total Energy = -76.3265971526697626 [Eh] ----------------------------------------------------------- *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:06 2019 Module time: user time = 11.16 seconds = 0.19 minutes system time = 0.42 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 481.98 seconds = 8.03 minutes system time = 30.32 seconds = 0.51 minutes total time = 35 seconds = 0.58 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/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT2+(3)DMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 36.551239098585697 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -152.06463433426413 -1.52065e+02 7.34358e-02 @DF-RHF iter 1: -152.06258092059895 2.05341e-03 1.15947e-02 @DF-RHF iter 2: -152.11125952402313 -4.86786e-02 6.28795e-03 DIIS @DF-RHF iter 3: -152.12528261052447 -1.40231e-02 1.18163e-03 DIIS @DF-RHF iter 4: -152.12647618792013 -1.19358e-03 3.48844e-04 DIIS @DF-RHF iter 5: -152.12666109246325 -1.84905e-04 9.47253e-05 DIIS @DF-RHF iter 6: -152.12667578235539 -1.46899e-05 3.09613e-05 DIIS @DF-RHF iter 7: -152.12667641379215 -6.31437e-07 9.16766e-06 DIIS @DF-RHF iter 8: -152.12667649702976 -8.32376e-08 1.45537e-06 DIIS @DF-RHF iter 9: -152.12667650094974 -3.91998e-09 3.05864e-07 DIIS @DF-RHF iter 10: -152.12667650111069 -1.60952e-10 7.44412e-08 DIIS @DF-RHF iter 11: -152.12667650112013 -9.43601e-12 1.38388e-08 DIIS @DF-RHF iter 12: -152.12667650112019 -5.68434e-14 3.67142e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.591589 2A -20.535985 3A -1.379424 4A -1.322490 5A -0.742369 6A -0.694845 7A -0.613606 8A -0.558552 9A -0.531207 10A -0.481492 Virtual: 11A 0.022956 12A 0.045568 13A 0.046722 14A 0.076233 15A 0.121679 16A 0.142562 17A 0.164038 18A 0.169286 19A 0.177451 20A 0.186650 21A 0.214930 22A 0.219554 23A 0.235372 24A 0.243593 25A 0.269821 26A 0.271869 27A 0.299453 28A 0.312904 29A 0.367594 30A 0.370126 31A 0.371909 32A 0.411678 33A 0.413538 34A 0.440830 35A 0.442749 36A 0.456963 37A 0.484933 38A 0.580596 39A 0.593425 40A 0.611733 41A 0.672283 42A 0.707217 43A 0.718633 44A 0.730828 45A 0.753964 46A 0.776348 47A 0.783791 48A 0.793089 49A 0.827766 50A 0.830982 51A 0.859439 52A 0.892133 53A 0.904902 54A 0.931533 55A 0.944716 56A 0.961599 57A 0.966309 58A 0.972374 59A 0.986833 60A 1.000162 61A 1.017484 62A 1.023568 63A 1.034442 64A 1.053325 65A 1.070149 66A 1.125887 67A 1.152410 68A 1.183994 69A 1.186386 70A 1.228617 71A 1.237629 72A 1.242073 73A 1.292438 74A 1.308609 75A 1.376346 76A 1.438605 77A 1.481099 78A 1.502417 79A 1.562260 80A 1.576247 81A 1.638390 82A 1.650401 83A 1.708576 84A 1.726616 85A 1.816105 86A 1.828504 87A 1.947854 88A 1.997448 89A 2.056425 90A 2.085845 91A 2.137053 92A 2.259091 93A 2.310766 94A 2.316497 95A 2.324175 96A 2.418773 97A 2.443155 98A 2.455763 99A 2.476233 100A 2.488080 101A 2.503823 102A 2.504356 103A 2.562282 104A 2.609890 105A 2.665259 106A 2.690940 107A 2.752614 108A 2.753210 109A 2.778358 110A 2.823555 111A 2.857792 112A 2.909858 113A 2.929249 114A 2.982205 115A 3.009957 116A 3.015811 117A 3.748136 118A 3.773202 119A 3.789626 120A 4.030259 121A 4.076625 122A 4.087813 123A 4.192056 124A 4.233804 125A 4.241041 126A 4.258883 127A 4.278450 128A 4.308769 129A 4.340695 130A 4.411013 131A 4.417564 132A 4.474581 133A 4.480837 134A 4.482148 135A 4.493629 136A 4.550951 137A 4.608854 138A 4.735423 139A 4.749423 140A 4.847198 141A 4.888075 142A 5.032290 143A 5.111570 144A 5.173031 145A 5.179971 146A 5.238786 147A 5.285670 148A 5.322749 149A 5.356670 150A 5.434594 151A 5.594210 152A 5.643758 153A 5.741986 154A 5.769217 155A 6.232786 156A 6.372470 157A 6.516187 158A 6.569602 159A 6.789756 160A 6.794783 161A 6.920167 162A 6.993171 163A 7.164511 164A 7.172534 165A 7.287102 166A 7.309473 167A 7.314028 168A 7.334297 169A 7.357201 170A 7.372751 171A 7.389079 172A 7.436358 173A 7.460392 174A 7.539704 175A 7.588867 176A 7.742081 177A 7.929111 178A 7.934385 179A 8.014851 180A 8.082684 181A 8.885591 182A 8.910679 183A 15.869605 184A 16.968785 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12667650112019 => Energetics <= Nuclear Repulsion Energy = 36.5512390985856968 One-Electron Energy = -282.4527148885513839 Two-Electron Energy = 93.7747992888455002 Total Energy = -152.1266765011201869 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: -0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: -0.0000 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: -0.0000 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:28 2019 Module time: user time = 61.43 seconds = 1.02 minutes system time = 3.98 seconds = 0.07 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 781.21 seconds = 13.02 minutes system time = 50.22 seconds = 0.84 minutes total time = 57 seconds = 0.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF (Dimer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 Gh(O) -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 Gh(H) 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 Gh(H) 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 9.155609676063742 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -76.01656039908360 -7.60166e+01 5.13648e-02 @DF-RHF iter 1: -76.02305700336127 -6.49660e-03 8.76227e-03 @DF-RHF iter 2: -76.05060902670381 -2.75520e-02 5.00883e-03 DIIS @DF-RHF iter 3: -76.05952729452419 -8.91827e-03 8.73863e-04 DIIS @DF-RHF iter 4: -76.06020861783753 -6.81323e-04 2.77181e-04 DIIS @DF-RHF iter 5: -76.06033002659171 -1.21409e-04 7.24433e-05 DIIS @DF-RHF iter 6: -76.06034021430045 -1.01877e-05 1.34067e-05 DIIS @DF-RHF iter 7: -76.06034053791345 -3.23613e-07 2.56482e-06 DIIS @DF-RHF iter 8: -76.06034054927230 -1.13588e-08 5.42300e-07 DIIS @DF-RHF iter 9: -76.06034054970900 -4.36700e-10 1.32857e-07 DIIS @DF-RHF iter 10: -76.06034054973463 -2.56364e-11 2.08106e-08 DIIS @DF-RHF iter 11: -76.06034054973544 -8.10019e-13 4.52901e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567799 2A -1.351352 3A -0.716029 4A -0.583711 5A -0.509955 Virtual: 6A 0.022036 7A 0.042317 8A 0.050502 9A 0.072721 10A 0.102583 11A 0.122494 12A 0.148867 13A 0.156891 14A 0.173869 15A 0.178798 16A 0.197790 17A 0.223486 18A 0.245323 19A 0.255341 20A 0.265284 21A 0.287859 22A 0.293478 23A 0.312754 24A 0.322748 25A 0.347764 26A 0.372779 27A 0.377291 28A 0.390542 29A 0.397285 30A 0.442314 31A 0.445387 32A 0.468665 33A 0.557502 34A 0.619904 35A 0.640716 36A 0.703117 37A 0.714382 38A 0.725200 39A 0.747629 40A 0.756794 41A 0.768112 42A 0.787600 43A 0.804274 44A 0.808152 45A 0.846003 46A 0.859584 47A 0.880417 48A 0.891581 49A 0.891783 50A 0.923617 51A 0.943967 52A 0.952918 53A 0.964241 54A 0.978822 55A 1.002895 56A 1.009972 57A 1.020468 58A 1.039323 59A 1.051299 60A 1.084514 61A 1.102797 62A 1.149720 63A 1.152536 64A 1.204549 65A 1.220194 66A 1.233432 67A 1.252898 68A 1.284046 69A 1.305448 70A 1.407189 71A 1.418216 72A 1.456574 73A 1.539884 74A 1.565811 75A 1.596700 76A 1.611685 77A 1.707905 78A 1.725189 79A 1.791475 80A 1.796094 81A 1.807658 82A 1.895693 83A 1.946330 84A 1.962319 85A 2.076814 86A 2.131290 87A 2.258121 88A 2.294809 89A 2.387320 90A 2.403386 91A 2.445221 92A 2.462625 93A 2.463794 94A 2.484388 95A 2.512231 96A 2.539880 97A 2.568348 98A 2.574365 99A 2.632936 100A 2.676833 101A 2.738180 102A 2.744834 103A 2.824684 104A 2.876013 105A 2.951992 106A 2.968190 107A 2.984303 108A 3.124694 109A 3.176372 110A 3.194326 111A 3.303787 112A 3.317360 113A 3.409310 114A 3.537496 115A 3.679393 116A 3.737326 117A 4.045714 118A 4.061984 119A 4.197869 120A 4.211035 121A 4.269917 122A 4.311098 123A 4.367308 124A 4.394549 125A 4.404701 126A 4.451713 127A 4.529797 128A 4.553571 129A 4.608632 130A 4.662291 131A 4.664877 132A 4.761739 133A 4.802898 134A 4.899514 135A 4.976964 136A 5.012238 137A 5.127154 138A 5.151141 139A 5.197324 140A 5.284663 141A 5.332458 142A 5.446714 143A 5.488514 144A 5.559968 145A 5.705709 146A 5.728312 147A 5.740671 148A 5.855480 149A 6.213219 150A 6.248786 151A 6.443324 152A 6.543417 153A 6.646492 154A 6.770848 155A 6.930382 156A 7.045632 157A 7.165127 158A 7.282735 159A 7.333536 160A 7.339462 161A 7.385632 162A 7.497855 163A 7.690365 164A 7.733721 165A 7.865686 166A 7.981687 167A 8.027033 168A 8.127226 169A 8.171798 170A 8.298727 171A 8.761823 172A 8.807170 173A 8.849347 174A 9.785154 175A 9.990533 176A 9.996262 177A 10.238299 178A 11.233218 179A 11.852511 180A 12.277498 181A 13.500944 182A 13.829981 183A 16.651232 184A 65.494919 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06034054973544 => Energetics <= Nuclear Repulsion Energy = 9.1556096760637420 One-Electron Energy = -122.9742091541908877 Two-Electron Energy = 37.7582589283917045 Total Energy = -76.0603405497354288 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: -0.6587 Y: 27.1363 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0186 Y: -27.5232 Z: 0.0000 Dipole Moment: [e a0] X: -0.6773 Y: -0.3869 Z: 0.0000 Total: 0.7800 Dipole Moment: [D] X: -1.7215 Y: -0.9835 Z: 0.0000 Total: 1.9827 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:32 2019 Module time: user time = 62.88 seconds = 1.05 minutes system time = 2.65 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 844.65 seconds = 14.08 minutes system time = 52.89 seconds = 0.88 minutes total time = 61 seconds = 1.02 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF (Dimer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 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) 0.066999469601 1.494360032957 0.000000000000 15.994914619560 Gh(H) -0.815733940399 1.865871682957 0.000000000000 1.007825032070 Gh(H) -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 9.174420065564160 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -76.02143163734137 -7.60214e+01 4.77677e-02 @DF-RHF iter 1: -76.02394367958163 -2.51204e-03 6.18554e-03 @DF-RHF iter 2: -76.05104810755121 -2.71044e-02 5.00739e-03 DIIS @DF-RHF iter 3: -76.05984936439179 -8.80126e-03 5.63327e-04 DIIS @DF-RHF iter 4: -76.06044376414829 -5.94400e-04 2.58119e-04 DIIS @DF-RHF iter 5: -76.06054514035735 -1.01376e-04 6.74182e-05 DIIS @DF-RHF iter 6: -76.06055402141963 -8.88106e-06 1.18830e-05 DIIS @DF-RHF iter 7: -76.06055433508165 -3.13662e-07 2.48531e-06 DIIS @DF-RHF iter 8: -76.06055434597218 -1.08905e-08 3.83020e-07 DIIS @DF-RHF iter 9: -76.06055434643555 -4.63373e-10 1.37451e-07 DIIS @DF-RHF iter 10: -76.06055434646632 -3.07665e-11 2.11386e-08 DIIS @DF-RHF iter 11: -76.06055434646703 -7.10543e-13 4.26695e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567239 2A -1.352227 3A -0.717248 4A -0.583846 5A -0.510084 Virtual: 6A 0.026674 7A 0.045250 8A 0.047499 9A 0.069316 10A 0.122923 11A 0.141867 12A 0.142174 13A 0.155826 14A 0.166804 15A 0.183149 16A 0.199400 17A 0.228370 18A 0.229901 19A 0.248998 20A 0.280376 21A 0.288756 22A 0.304956 23A 0.318682 24A 0.362664 25A 0.373385 26A 0.375074 27A 0.396088 28A 0.396155 29A 0.425292 30A 0.443370 31A 0.468608 32A 0.475551 33A 0.539373 34A 0.610631 35A 0.657085 36A 0.685478 37A 0.696573 38A 0.731355 39A 0.742924 40A 0.788429 41A 0.793641 42A 0.817545 43A 0.820268 44A 0.830423 45A 0.849872 46A 0.857237 47A 0.876430 48A 0.899027 49A 0.901454 50A 0.926155 51A 0.929964 52A 0.967073 53A 0.974324 54A 1.007657 55A 1.021903 56A 1.027734 57A 1.035249 58A 1.050304 59A 1.054054 60A 1.084862 61A 1.129345 62A 1.149839 63A 1.168423 64A 1.201024 65A 1.215225 66A 1.248534 67A 1.290561 68A 1.300172 69A 1.321451 70A 1.422238 71A 1.490441 72A 1.508479 73A 1.587061 74A 1.600637 75A 1.644355 76A 1.662139 77A 1.714424 78A 1.742101 79A 1.817692 80A 1.833974 81A 1.846825 82A 1.854108 83A 1.898799 84A 2.039917 85A 2.078799 86A 2.128120 87A 2.215706 88A 2.315560 89A 2.368916 90A 2.442149 91A 2.461917 92A 2.485601 93A 2.507055 94A 2.510257 95A 2.536593 96A 2.553323 97A 2.611597 98A 2.612465 99A 2.683408 100A 2.696949 101A 2.728168 102A 2.730269 103A 2.755706 104A 2.800005 105A 2.885551 106A 2.958792 107A 3.013873 108A 3.041709 109A 3.209760 110A 3.218897 111A 3.330004 112A 3.488050 113A 3.493831 114A 3.620088 115A 3.807240 116A 3.814907 117A 3.863127 118A 4.080707 119A 4.222418 120A 4.266855 121A 4.308230 122A 4.429165 123A 4.437889 124A 4.459312 125A 4.496182 126A 4.513366 127A 4.548704 128A 4.603211 129A 4.614560 130A 4.655329 131A 4.725726 132A 4.785260 133A 4.881951 134A 4.921656 135A 4.926645 136A 4.936038 137A 5.112924 138A 5.192923 139A 5.229848 140A 5.302498 141A 5.329316 142A 5.353249 143A 5.504277 144A 5.652208 145A 5.659043 146A 5.701372 147A 5.783009 148A 5.900168 149A 6.125185 150A 6.372888 151A 6.546837 152A 6.557975 153A 6.700324 154A 6.844243 155A 6.994386 156A 7.108913 157A 7.211623 158A 7.325511 159A 7.356574 160A 7.391743 161A 7.396931 162A 7.437246 163A 7.635333 164A 7.721341 165A 7.855058 166A 7.960828 167A 7.963906 168A 8.080924 169A 8.221777 170A 8.327250 171A 8.871201 172A 8.908831 173A 9.014672 174A 9.690341 175A 9.864662 176A 10.110043 177A 10.354499 178A 11.290224 179A 11.779326 180A 12.228276 181A 13.636574 182A 13.979443 183A 16.240825 184A 66.436607 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06055434646703 => Energetics <= Nuclear Repulsion Energy = 9.1744200655641599 One-Electron Energy = -123.0086615540673165 Two-Electron Energy = 37.7736871420361240 Total Energy = -76.0605543464670291 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: 0.5925 Y: -28.2032 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0312 Y: 27.7391 Z: -0.0000 Dipole Moment: [e a0] X: 0.6237 Y: -0.4641 Z: -0.0000 Total: 0.7775 Dipole Moment: [D] X: 1.5854 Y: -1.1797 Z: -0.0000 Total: 1.9762 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:36 2019 Module time: user time = 63.92 seconds = 1.07 minutes system time = 2.72 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 909.23 seconds = 15.15 minutes system time = 55.67 seconds = 0.93 minutes total time = 65 seconds = 1.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF (Monomer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 22.56156 B = 0.42656 C = 0.41864 [cm^-1] Rotational constants: A = 676378.58650 B = 12787.88737 C = 12550.60064 [MHz] Nuclear repulsion = 9.155609676063742 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: 32 Number of basis function: 92 Number of Cartesian functions: 105 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 92 92 0 0 0 0 ------------------------------------------------------- Total 92 92 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 58 Number of basis function: 196 Number of Cartesian functions: 241 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.8715429169E-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 0: -76.01656032265606 -7.60166e+01 7.25973e-02 @DF-RHF iter 1: -76.02301993637094 -6.45961e-03 1.75222e-02 @DF-RHF iter 2: -76.05056757176963 -2.75476e-02 7.08143e-03 DIIS @DF-RHF iter 3: -76.05948326712929 -8.91570e-03 1.74766e-03 DIIS @DF-RHF iter 4: -76.06016455434619 -6.81287e-04 5.54242e-04 DIIS @DF-RHF iter 5: -76.06028591621647 -1.21362e-04 1.02348e-04 DIIS @DF-RHF iter 6: -76.06029608436958 -1.01682e-05 2.67656e-05 DIIS @DF-RHF iter 7: -76.06029640675212 -3.22383e-07 3.34874e-06 DIIS @DF-RHF iter 8: -76.06029641805482 -1.13027e-08 1.07973e-06 DIIS @DF-RHF iter 9: -76.06029641848696 -4.32138e-10 1.87273e-07 DIIS @DF-RHF iter 10: -76.06029641851244 -2.54801e-11 4.14191e-08 DIIS @DF-RHF iter 11: -76.06029641851303 -5.96856e-13 9.73776e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567813 2A -1.351384 3A -0.716057 4A -0.583746 5A -0.509964 Virtual: 6A 0.029400 7A 0.047655 8A 0.135967 9A 0.158676 10A 0.175016 11A 0.182927 12A 0.227322 13A 0.244840 14A 0.265175 15A 0.300663 16A 0.310536 17A 0.365686 18A 0.437335 19A 0.466106 20A 0.599590 21A 0.657845 22A 0.708469 23A 0.722203 24A 0.731768 25A 0.829971 26A 0.845842 27A 0.891958 28A 0.912507 29A 0.919203 30A 0.922148 31A 0.930282 32A 0.962802 33A 1.020881 34A 1.043392 35A 1.082869 36A 1.109014 37A 1.175677 38A 1.180958 39A 1.260972 40A 1.510449 41A 1.539602 42A 1.584353 43A 1.804340 44A 1.815043 45A 1.985709 46A 2.116620 47A 2.262428 48A 2.316136 49A 2.326137 50A 2.418103 51A 2.420004 52A 2.442475 53A 2.478913 54A 2.679062 55A 2.698968 56A 2.769328 57A 2.821407 58A 2.883917 59A 3.650174 60A 3.745557 61A 4.015654 62A 4.083508 63A 4.171693 64A 4.244400 65A 4.294934 66A 4.377601 67A 4.379168 68A 4.404015 69A 4.513795 70A 4.721797 71A 4.837960 72A 5.140821 73A 5.150513 74A 5.256805 75A 5.323206 76A 5.519108 77A 5.670557 78A 6.172551 79A 6.519414 80A 6.714376 81A 6.894700 82A 7.136786 83A 7.256966 84A 7.313016 85A 7.314840 86A 7.330205 87A 7.362410 88A 7.536286 89A 7.907194 90A 7.922119 91A 8.799804 92A 15.712561 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06029641851303 => Energetics <= Nuclear Repulsion Energy = 9.1556096760637420 One-Electron Energy = -122.9738815738790407 Two-Electron Energy = 37.7579754793022531 Total Energy = -76.0602964185130475 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: -0.6587 Y: 27.1363 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.0186 Y: -27.5230 Z: 0.0000 Dipole Moment: [e a0] X: -0.6773 Y: -0.3867 Z: 0.0000 Total: 0.7799 Dipole Moment: [D] X: -1.7215 Y: -0.9829 Z: 0.0000 Total: 1.9824 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:39 2019 Module time: user time = 42.70 seconds = 0.71 minutes system time = 1.83 seconds = 0.03 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 952.09 seconds = 15.87 minutes system time = 57.51 seconds = 0.96 minutes total time = 68 seconds = 1.13 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF (Monomer Basis) // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in c1 symmetry. Rotational constants: A = 10.79806 B = 0.43119 C = 0.42288 [cm^-1] Rotational constants: A = 323717.76727 B = 12926.86968 C = 12677.69484 [MHz] Nuclear repulsion = 9.174420065564160 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: 32 Number of basis function: 92 Number of Cartesian functions: 105 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 92 92 0 0 0 0 ------------------------------------------------------- Total 92 92 5 5 5 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 58 Number of basis function: 196 Number of Cartesian functions: 241 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 3.8574552293E-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 0: -76.02143152929946 -7.60214e+01 7.29485e-02 @DF-RHF iter 1: -76.02388204389014 -2.45051e-03 1.23667e-02 @DF-RHF iter 2: -76.05097907012534 -2.70970e-02 1.00119e-02 DIIS @DF-RHF iter 3: -76.05977606674927 -8.79700e-03 1.17204e-03 DIIS @DF-RHF iter 4: -76.06037017074621 -5.94104e-04 2.38811e-04 DIIS @DF-RHF iter 5: -76.06047138079138 -1.01210e-04 1.34638e-04 DIIS @DF-RHF iter 6: -76.06048023755810 -8.85677e-06 2.56253e-05 DIIS @DF-RHF iter 7: -76.06048055022124 -3.12663e-07 3.51002e-06 DIIS @DF-RHF iter 8: -76.06048056108393 -1.08627e-08 4.68499e-07 DIIS @DF-RHF iter 9: -76.06048056154562 -4.61682e-10 2.74913e-07 DIIS @DF-RHF iter 10: -76.06048056157641 -3.07949e-11 4.21798e-08 DIIS @DF-RHF iter 11: -76.06048056157701 -5.96856e-13 8.48495e-09 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.567417 2A -1.352331 3A -0.717350 4A -0.583936 5A -0.510100 Virtual: 6A 0.029432 7A 0.047656 8A 0.135991 9A 0.158559 10A 0.175066 11A 0.182895 12A 0.227542 13A 0.244919 14A 0.265153 15A 0.300867 16A 0.310675 17A 0.365742 18A 0.437789 19A 0.466462 20A 0.599779 21A 0.657940 22A 0.708623 23A 0.722089 24A 0.731697 25A 0.830538 26A 0.845971 27A 0.891555 28A 0.912936 29A 0.919111 30A 0.922341 31A 0.930394 32A 0.963207 33A 1.021826 34A 1.043996 35A 1.083200 36A 1.109559 37A 1.176074 38A 1.181522 39A 1.260192 40A 1.511217 41A 1.539956 42A 1.585782 43A 1.803287 44A 1.815817 45A 1.988822 46A 2.118213 47A 2.262611 48A 2.316662 49A 2.325645 50A 2.418538 51A 2.420291 52A 2.442559 53A 2.478319 54A 2.677844 55A 2.698577 56A 2.771279 57A 2.822751 58A 2.885033 59A 3.653415 60A 3.748872 61A 4.016975 62A 4.085852 63A 4.174313 64A 4.246821 65A 4.297130 66A 4.378620 67A 4.379741 68A 4.405814 69A 4.514869 70A 4.724096 71A 4.843071 72A 5.144236 73A 5.156454 74A 5.261871 75A 5.330560 76A 5.524616 77A 5.675042 78A 6.174862 79A 6.519320 80A 6.715026 81A 6.897598 82A 7.139153 83A 7.259605 84A 7.318040 85A 7.320219 86A 7.329257 87A 7.363438 88A 7.542538 89A 7.914497 90A 7.925333 91A 8.809646 92A 15.774718 Final Occupation by Irrep: A DOCC [ 5 ] @DF-RHF Final Energy: -76.06048056157701 => Energetics <= Nuclear Repulsion Energy = 9.1744200655641599 One-Electron Energy = -123.0075341648417719 Two-Electron Energy = 37.7726335377005924 Total Energy = -76.0604805615770090 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: 0.5925 Y: -28.2032 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0323 Y: 27.7386 Z: -0.0000 Dipole Moment: [e a0] X: 0.6248 Y: -0.4646 Z: -0.0000 Total: 0.7786 Dipole Moment: [D] X: 1.5881 Y: -1.1809 Z: -0.0000 Total: 1.9790 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:07:42 2019 Module time: user time = 40.89 seconds = 0.68 minutes system time = 2.22 seconds = 0.04 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 993.11 seconds = 16.55 minutes system time = 59.76 seconds = 1.00 minutes total time = 71 seconds = 1.18 minutes => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT Charge Transfer // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer Basis SAPT // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer Basis SAPT // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 36.551239098585697 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -151.93481342872175 -1.51935e+02 6.49185e-02 @DF-RHF iter 1: -152.06583278162176 -1.31019e-01 1.58775e-02 @DF-RHF iter 2: -152.11113429841913 -4.53015e-02 7.15288e-03 DIIS @DF-RHF iter 3: -152.12597495247249 -1.48407e-02 8.48971e-04 DIIS @DF-RHF iter 4: -152.12658681981770 -6.11867e-04 2.86959e-04 DIIS @DF-RHF iter 5: -152.12666817645251 -8.13566e-05 7.66453e-05 DIIS @DF-RHF iter 6: -152.12667587153805 -7.69509e-06 2.15328e-05 DIIS @DF-RHF iter 7: -152.12667641975929 -5.48221e-07 7.64954e-06 DIIS @DF-RHF iter 8: -152.12667649755548 -7.77962e-08 1.35688e-06 DIIS @DF-RHF iter 9: -152.12667650097208 -3.41660e-09 2.84077e-07 DIIS @DF-RHF iter 10: -152.12667650111248 -1.40403e-10 6.57101e-08 DIIS @DF-RHF iter 11: -152.12667650112024 -7.75913e-12 1.03928e-08 DIIS @DF-RHF iter 12: -152.12667650112024 0.00000e+00 2.06341e-09 DIIS @DF-RHF iter 13: -152.12667650112064 -3.97904e-13 5.33514e-10 DIIS @DF-RHF iter 14: -152.12667650112047 1.70530e-13 1.37990e-10 DIIS @DF-RHF iter 15: -152.12667650112064 -1.70530e-13 2.91104e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591589 2Ap -20.535985 3Ap -1.379424 4Ap -1.322490 1App -0.742369 5Ap -0.694845 6Ap -0.613606 7Ap -0.558552 8Ap -0.531207 2App -0.481492 Virtual: 9Ap 0.022956 3App 0.045568 10Ap 0.046722 11Ap 0.076233 12Ap 0.121679 13Ap 0.142562 14Ap 0.164038 4App 0.169286 5App 0.177451 15Ap 0.186650 16Ap 0.214930 6App 0.219554 17Ap 0.235372 18Ap 0.243593 7App 0.269821 19Ap 0.271869 20Ap 0.299453 8App 0.312904 9App 0.367594 21Ap 0.370126 22Ap 0.371909 10App 0.411678 23Ap 0.413538 24Ap 0.440830 25Ap 0.442749 11App 0.456963 26Ap 0.484933 27Ap 0.580596 12App 0.593425 28Ap 0.611733 29Ap 0.672283 13App 0.707217 30Ap 0.718633 31Ap 0.730828 14App 0.753964 15App 0.776348 32Ap 0.783791 33Ap 0.793089 34Ap 0.827766 16App 0.830982 35Ap 0.859439 36Ap 0.892133 17App 0.904902 37Ap 0.931533 18App 0.944716 38Ap 0.961599 19App 0.966309 39Ap 0.972374 40Ap 0.986833 41Ap 1.000162 20App 1.017484 42Ap 1.023568 21App 1.034442 43Ap 1.053325 22App 1.070149 23App 1.125887 44Ap 1.152410 45Ap 1.183994 24App 1.186386 25App 1.228617 46Ap 1.237629 47Ap 1.242073 48Ap 1.292438 26App 1.308609 49Ap 1.376346 50Ap 1.438605 27App 1.481099 51Ap 1.502417 28App 1.562260 52Ap 1.576247 29App 1.638390 53Ap 1.650401 30App 1.708576 54Ap 1.726616 55Ap 1.816105 31App 1.828504 56Ap 1.947854 57Ap 1.997448 32App 2.056425 58Ap 2.085845 59Ap 2.137053 60Ap 2.259091 33App 2.310766 34App 2.316497 61Ap 2.324175 62Ap 2.418773 35App 2.443155 63Ap 2.455763 64Ap 2.476233 65Ap 2.488080 66Ap 2.503823 36App 2.504356 37App 2.562282 67Ap 2.609890 68Ap 2.665259 38App 2.690940 69Ap 2.752614 39App 2.753210 70Ap 2.778358 71Ap 2.823555 40App 2.857792 41App 2.909858 72Ap 2.929249 73Ap 2.982205 42App 3.009957 74Ap 3.015811 75Ap 3.748136 43App 3.773202 76Ap 3.789626 44App 4.030259 77Ap 4.076625 45App 4.087813 78Ap 4.192056 79Ap 4.233804 46App 4.241041 80Ap 4.258883 47App 4.278450 81Ap 4.308769 48App 4.340695 82Ap 4.411013 49App 4.417564 50App 4.474581 83Ap 4.480837 51App 4.482148 84Ap 4.493629 85Ap 4.550951 52App 4.608854 86Ap 4.735423 87Ap 4.749423 88Ap 4.847198 53App 4.888075 89Ap 5.032290 54App 5.111570 55App 5.173031 90Ap 5.179971 56App 5.238786 57App 5.285670 91Ap 5.322749 92Ap 5.356670 93Ap 5.434594 58App 5.594210 94Ap 5.643758 95Ap 5.741986 96Ap 5.769217 97Ap 6.232786 98Ap 6.372470 59App 6.516187 99Ap 6.569602 60App 6.789756 100Ap 6.794783 101Ap 6.920167 102Ap 6.993171 61App 7.164511 103Ap 7.172534 62App 7.287102 63App 7.309473 64App 7.314028 104Ap 7.334297 65App 7.357201 105Ap 7.372751 106Ap 7.389079 66App 7.436358 107Ap 7.460392 67App 7.539704 108Ap 7.588867 109Ap 7.742081 110Ap 7.929111 68App 7.934385 111Ap 8.014851 112Ap 8.082684 69App 8.885591 113Ap 8.910679 114Ap 15.869605 115Ap 16.968785 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12667650112064 => Energetics <= Nuclear Repulsion Energy = 36.5512390985856968 One-Electron Energy = -282.4527147943692285 Two-Electron Energy = 93.7747991946628900 Total Energy = -152.1266765011206417 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: 0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: 0.0000 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: 0.0000 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:08:13 2019 Module time: user time = 59.40 seconds = 0.99 minutes system time = 3.02 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1382.22 seconds = 23.04 minutes system time = 83.61 seconds = 1.39 minutes total time = 102 seconds = 1.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Nuclear repulsion = 36.551239098585697 Reference energy = -152.126676501120642 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.431E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.724E-06 CGR 9 1 0 4.497E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266765011206417 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006476127974 [Eh] Opposite-Spin Energy = -0.4077206580668806 [Eh] Correlation Energy = -0.5394213056796781 [Eh] Total Energy = -152.6660978068003089 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002158709325 [Eh] SCS Opposite-Spin Energy = -0.4892647896802567 [Eh] SCS Correlation Energy = -0.5331650055511892 [Eh] SCS Total Energy = -152.6598415066718246 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003150675179 -0.002294276650 0.000000000009 2 0.002495874875 -0.000819970626 -0.000000000003 3 0.000646854235 0.003355663523 -0.000000000003 4 0.003155499572 -0.002554072552 0.000000000246 5 -0.001573776717 0.001156328122 0.002084781835 6 -0.001573776786 0.001156328184 -0.002084782083 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:08:26 2019 Module time: user time = 198.20 seconds = 3.30 minutes system time = 8.90 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 1521.02 seconds = 25.35 minutes system time = 89.49 seconds = 1.49 minutes total time = 115 seconds = 1.92 minutes Based on options and gradient (rms=4.71E-03), recommend projecting translations and projecting rotations. hessian() will perform frequency computation by finite difference of analytic gradients. ------------------------------------------------------------- Using finite-differences of gradients to determine vibrational frequencies and normal modes. Resulting frequencies are only valid at stationary points. Generating geometries for use with 3-point formula. Displacement size will be 5.00e-03. Number of atoms is 6. Number of irreps is 2. Number of SALCS is 12. Translations projected? 1. Rotations projected? 1. Index of salcs per irrep: 1 : 0 1 2 3 4 5 6 7 2 : 8 9 10 11 Number of SALC's per irrep: Irrep 1: 8 Irrep 2: 4 Number of geometries (including reference) is 21. Number of displacements per irrep: Irrep 1: 16 Irrep 2: 4 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 1 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066784186797 1.494319008398 0.000000000000 15.994914619560 H -0.813688678496 1.866371166388 0.000000000000 1.007825032070 H -0.067621876883 0.539190223538 0.000000000000 1.007825032070 O -0.062515744565 -1.422588488527 0.000000000000 15.994914619560 H 0.406783639817 -1.771988396919 -0.760178410000 1.007825032070 H 0.406783639817 -1.771988396919 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.31652 B = 0.21242 C = 0.21236 [cm^-1] Rotational constants: A = 219343.64653 B = 6368.32743 C = 6366.28007 [MHz] Nuclear repulsion = 36.561401639590748 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2819186545E-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 0: -152.08502984069227 -1.52085e+02 9.01910e-02 @DF-RHF iter 1: -152.06047329032324 2.45566e-02 1.01058e-02 @DF-RHF iter 2: -152.11089201395768 -5.04187e-02 6.06609e-03 DIIS @DF-RHF iter 3: -152.12559452010194 -1.47025e-02 1.13646e-03 DIIS @DF-RHF iter 4: -152.12660510282711 -1.01058e-03 3.69229e-04 DIIS @DF-RHF iter 5: -152.12674583422586 -1.40731e-04 8.49410e-05 DIIS @DF-RHF iter 6: -152.12675796890068 -1.21347e-05 3.73140e-05 DIIS @DF-RHF iter 7: -152.12675911300306 -1.14410e-06 1.14790e-05 DIIS @DF-RHF iter 8: -152.12675924486368 -1.31861e-07 1.59156e-06 DIIS @DF-RHF iter 9: -152.12675925135889 -6.49521e-09 4.17456e-07 DIIS @DF-RHF iter 10: -152.12675925159789 -2.38998e-10 8.22704e-08 DIIS @DF-RHF iter 11: -152.12675925161091 -1.30171e-11 1.73151e-08 DIIS @DF-RHF iter 12: -152.12675925161051 3.97904e-13 2.05459e-09 DIIS @DF-RHF iter 13: -152.12675925161082 -3.12639e-13 6.49644e-10 DIIS @DF-RHF iter 14: -152.12675925161068 1.42109e-13 1.41071e-10 DIIS @DF-RHF iter 15: -152.12675925161065 2.84217e-14 2.49273e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591599 2Ap -20.535717 3Ap -1.379436 4Ap -1.322924 1App -0.742377 5Ap -0.695672 6Ap -0.613663 7Ap -0.558464 8Ap -0.531201 2App -0.481527 Virtual: 9Ap 0.022956 3App 0.045565 10Ap 0.046737 11Ap 0.076215 12Ap 0.121679 13Ap 0.142568 14Ap 0.164059 4App 0.169241 5App 0.177425 15Ap 0.186664 16Ap 0.214974 6App 0.219575 17Ap 0.235426 18Ap 0.243572 7App 0.269795 19Ap 0.271889 20Ap 0.299589 8App 0.313012 9App 0.367591 21Ap 0.370128 22Ap 0.371941 10App 0.411702 23Ap 0.413591 24Ap 0.440825 25Ap 0.442860 11App 0.456957 26Ap 0.485184 27Ap 0.580658 12App 0.593430 28Ap 0.611854 29Ap 0.672318 13App 0.707186 30Ap 0.718705 31Ap 0.730829 14App 0.753934 15App 0.776259 32Ap 0.783748 33Ap 0.793018 34Ap 0.827828 16App 0.830987 35Ap 0.859473 36Ap 0.892251 17App 0.904888 37Ap 0.931522 18App 0.944727 38Ap 0.961953 19App 0.966320 39Ap 0.972446 40Ap 0.986837 41Ap 1.000239 20App 1.017505 42Ap 1.023600 21App 1.034586 43Ap 1.054044 22App 1.070208 23App 1.125951 44Ap 1.152536 45Ap 1.183992 24App 1.186400 25App 1.228597 46Ap 1.237642 47Ap 1.242253 48Ap 1.292590 26App 1.308626 49Ap 1.376393 50Ap 1.438933 27App 1.481318 51Ap 1.501979 28App 1.563103 52Ap 1.576409 29App 1.638590 53Ap 1.651260 30App 1.709019 54Ap 1.726652 55Ap 1.815853 31App 1.828488 56Ap 1.947221 57Ap 1.998609 32App 2.056465 58Ap 2.085930 59Ap 2.137873 60Ap 2.259041 33App 2.310794 34App 2.316662 61Ap 2.323990 62Ap 2.418922 35App 2.443231 63Ap 2.455464 64Ap 2.476111 65Ap 2.488003 36App 2.504194 66Ap 2.504304 37App 2.562195 67Ap 2.609961 68Ap 2.665386 38App 2.690939 69Ap 2.752650 39App 2.753201 70Ap 2.778337 71Ap 2.823858 40App 2.857803 41App 2.910111 72Ap 2.930317 73Ap 2.982502 42App 3.010704 74Ap 3.015971 75Ap 3.750426 43App 3.773287 76Ap 3.789948 44App 4.030401 77Ap 4.076861 45App 4.087956 78Ap 4.192158 79Ap 4.236307 46App 4.241240 80Ap 4.259188 47App 4.279258 81Ap 4.309446 48App 4.343110 82Ap 4.411507 49App 4.418389 50App 4.475312 83Ap 4.481701 51App 4.482302 84Ap 4.493746 85Ap 4.550644 52App 4.608885 86Ap 4.735814 87Ap 4.749408 88Ap 4.848454 53App 4.888092 89Ap 5.034656 54App 5.112711 55App 5.173053 90Ap 5.179818 56App 5.240935 57App 5.286267 91Ap 5.324109 92Ap 5.358811 93Ap 5.438566 58App 5.596380 94Ap 5.644084 95Ap 5.744620 96Ap 5.771035 97Ap 6.232936 98Ap 6.372197 59App 6.516180 99Ap 6.570115 60App 6.789852 100Ap 6.794733 101Ap 6.920393 102Ap 6.992975 61App 7.165601 103Ap 7.172880 62App 7.287427 63App 7.310145 64App 7.315329 104Ap 7.336159 65App 7.357649 105Ap 7.372735 106Ap 7.390454 66App 7.437374 107Ap 7.461187 67App 7.540214 108Ap 7.589470 109Ap 7.745843 110Ap 7.929352 68App 7.934402 111Ap 8.016077 112Ap 8.086448 69App 8.885610 113Ap 8.915107 114Ap 15.879218 115Ap 16.994088 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12675925161065 => Energetics <= Nuclear Repulsion Energy = 36.5614016395907484 One-Electron Energy = -282.4711628322753540 Two-Electron Energy = 93.7830019410739908 Total Energy = -152.1267592516106220 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: -0.0635 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0283 Y: -0.0014 Z: 0.0000 Dipole Moment: [e a0] X: -0.0352 Y: -1.0682 Z: 0.0000 Total: 1.0688 Dipole Moment: [D] X: -0.0896 Y: -2.7152 Z: 0.0000 Total: 2.7167 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:08:31 2019 Module time: user time = 64.68 seconds = 1.08 minutes system time = 3.72 seconds = 0.06 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1586.03 seconds = 26.43 minutes system time = 93.22 seconds = 1.55 minutes total time = 120 seconds = 2.00 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066784186797 1.494319008398 0.000000000000 15.994914619560 H -0.813688678496 1.866371166388 0.000000000000 1.007825032070 H -0.067621876883 0.539190223538 0.000000000000 1.007825032070 O -0.062515744565 -1.422588488527 0.000000000000 15.994914619560 H 0.406783639817 -1.771988396919 -0.760178410000 1.007825032070 H 0.406783639817 -1.771988396919 0.760178410000 1.007825032070 Nuclear repulsion = 36.561401639590748 Reference energy = -152.126759251610650 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.597E-02 CGR 2 0 1 2.082E-02 CGR 3 0 1 3.345E-03 CGR 4 0 1 5.435E-04 CGR 5 0 1 1.573E-04 CGR 6 0 1 4.816E-05 CGR 7 0 1 1.316E-05 CGR 8 0 1 1.711E-06 CGR 9 1 0 4.451E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1267592516106504 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316770529011224 [Eh] Opposite-Spin Energy = -0.4076455488698121 [Eh] Correlation Energy = -0.5393226017709345 [Eh] Total Energy = -152.6660818533815984 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438923509670408 [Eh] SCS Opposite-Spin Energy = -0.4891746586437745 [Eh] SCS Correlation Energy = -0.5330670096108153 [Eh] SCS Total Energy = -152.6598262612214683 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005157882935 -0.001866908477 0.000000000011 2 0.004294633594 -0.001393292414 -0.000000000004 3 0.000865624729 0.003505917406 -0.000000000006 4 0.003142331709 -0.002567091531 0.000000000243 5 -0.001572353508 0.001160687473 0.002085002570 6 -0.001572353589 0.001160687542 -0.002085002814 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:08:44 2019 Module time: user time = 202.97 seconds = 3.38 minutes system time = 10.10 seconds = 0.17 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 1724.32 seconds = 28.74 minutes system time = 99.60 seconds = 1.66 minutes total time = 133 seconds = 2.22 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 2 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.067214752405 1.494401057515 0.000000000000 15.994914619560 H -0.817779202303 1.865372199526 0.000000000000 1.007825032070 H -0.070087663915 0.539105902375 0.000000000000 1.007825032070 O -0.062579096233 -1.422665085560 0.000000000000 15.994914619560 H 0.407147819384 -1.771490017168 -0.760178410000 1.007825032070 H 0.407147819384 -1.771490017168 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.28895 B = 0.21240 C = 0.21236 [cm^-1] Rotational constants: A = 218517.10626 B = 6367.62815 C = 6366.28008 [MHz] Nuclear repulsion = 36.541089606084533 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2855530955E-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 0: -151.98159056562605 -1.51982e+02 8.56185e-02 @DF-RHF iter 1: -152.06705604262152 -8.54655e-02 1.08696e-02 @DF-RHF iter 2: -152.11158618718014 -4.45301e-02 5.89047e-03 DIIS @DF-RHF iter 3: -152.12560585683994 -1.40197e-02 1.00276e-03 DIIS @DF-RHF iter 4: -152.12644988232884 -8.44025e-04 3.06797e-04 DIIS @DF-RHF iter 5: -152.12657308968295 -1.23207e-04 8.04290e-05 DIIS @DF-RHF iter 6: -152.12658469460905 -1.16049e-05 3.21922e-05 DIIS @DF-RHF iter 7: -152.12658557068110 -8.76072e-07 7.81017e-06 DIIS @DF-RHF iter 8: -152.12658566476455 -9.40834e-08 1.43588e-06 DIIS @DF-RHF iter 9: -152.12658566857036 -3.80581e-09 3.33115e-07 DIIS @DF-RHF iter 10: -152.12658566876522 -1.94859e-10 9.16428e-08 DIIS @DF-RHF iter 11: -152.12658566878343 -1.82183e-11 1.38327e-08 DIIS @DF-RHF iter 12: -152.12658566878392 -4.83169e-13 3.03164e-09 DIIS @DF-RHF iter 13: -152.12658566878395 -2.84217e-14 5.74931e-10 DIIS @DF-RHF iter 14: -152.12658566878412 -1.70530e-13 1.20227e-10 DIIS @DF-RHF iter 15: -152.12658566878352 5.96856e-13 2.76925e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591579 2Ap -20.536253 3Ap -1.379413 4Ap -1.322058 1App -0.742360 5Ap -0.694021 6Ap -0.613548 7Ap -0.558638 8Ap -0.531213 2App -0.481456 Virtual: 9Ap 0.022957 3App 0.045571 10Ap 0.046706 11Ap 0.076251 12Ap 0.121680 13Ap 0.142555 14Ap 0.164018 4App 0.169330 5App 0.177477 15Ap 0.186635 16Ap 0.214887 6App 0.219534 17Ap 0.235318 18Ap 0.243614 7App 0.269848 19Ap 0.271849 20Ap 0.299318 8App 0.312797 9App 0.367598 21Ap 0.370124 22Ap 0.371877 10App 0.411654 23Ap 0.413485 24Ap 0.440830 25Ap 0.442639 11App 0.456968 26Ap 0.484683 27Ap 0.580534 12App 0.593420 28Ap 0.611612 29Ap 0.672248 13App 0.707248 30Ap 0.718548 31Ap 0.730838 14App 0.753992 15App 0.776436 32Ap 0.783834 33Ap 0.793159 34Ap 0.827703 16App 0.830980 35Ap 0.859406 36Ap 0.892016 17App 0.904916 37Ap 0.931543 18App 0.944704 38Ap 0.961244 19App 0.966298 39Ap 0.972301 40Ap 0.986821 41Ap 1.000095 20App 1.017462 42Ap 1.023534 21App 1.034299 43Ap 1.052620 22App 1.070090 23App 1.125822 44Ap 1.152285 45Ap 1.183995 24App 1.186371 25App 1.228636 46Ap 1.237584 47Ap 1.241930 48Ap 1.292289 26App 1.308592 49Ap 1.376299 50Ap 1.438276 27App 1.480872 51Ap 1.502854 28App 1.561416 52Ap 1.576080 29App 1.638189 53Ap 1.649545 30App 1.708142 54Ap 1.726578 55Ap 1.816357 31App 1.828521 56Ap 1.948477 57Ap 1.996263 32App 2.056385 58Ap 2.085754 59Ap 2.136269 60Ap 2.259140 33App 2.310729 34App 2.316340 61Ap 2.324354 62Ap 2.418625 35App 2.443080 63Ap 2.456055 64Ap 2.476335 65Ap 2.488181 66Ap 2.503360 36App 2.504502 37App 2.562377 67Ap 2.609815 68Ap 2.665136 38App 2.690941 69Ap 2.752577 39App 2.753219 70Ap 2.778385 71Ap 2.823256 40App 2.857780 41App 2.909605 72Ap 2.928160 73Ap 2.981899 42App 3.009208 74Ap 3.015726 75Ap 3.745792 43App 3.773118 76Ap 3.789329 44App 4.030115 77Ap 4.076377 45App 4.087673 78Ap 4.191950 79Ap 4.231286 46App 4.240828 80Ap 4.258581 47App 4.277612 81Ap 4.308103 48App 4.338328 82Ap 4.410525 49App 4.416737 50App 4.473836 83Ap 4.479978 51App 4.482018 84Ap 4.493520 85Ap 4.551248 52App 4.608823 86Ap 4.735002 87Ap 4.749438 88Ap 4.845868 53App 4.888059 89Ap 5.029930 54App 5.110386 55App 5.173009 90Ap 5.180148 56App 5.236608 57App 5.285125 91Ap 5.321261 92Ap 5.354658 93Ap 5.430683 58App 5.592052 94Ap 5.643442 95Ap 5.739070 96Ap 5.767696 97Ap 6.232658 98Ap 6.372745 59App 6.516194 99Ap 6.569096 60App 6.789656 100Ap 6.794832 101Ap 6.919940 102Ap 6.993360 61App 7.163354 103Ap 7.172179 62App 7.286581 63App 7.308395 64App 7.313340 104Ap 7.332281 65App 7.356796 105Ap 7.372731 106Ap 7.387778 66App 7.435366 107Ap 7.459742 67App 7.539189 108Ap 7.588260 109Ap 7.738374 110Ap 7.928879 68App 7.934367 111Ap 8.013611 112Ap 8.079010 69App 8.885571 113Ap 8.906205 114Ap 15.859610 115Ap 16.944024 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12658566878352 => Energetics <= Nuclear Repulsion Energy = 36.5410896060845332 One-Electron Energy = -282.4342743335788555 Two-Electron Energy = 93.7665990587107672 Total Energy = -152.1265856687835480 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: -0.0689 Y: -1.0670 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0316 Y: -0.0011 Z: 0.0000 Dipole Moment: [e a0] X: -0.0374 Y: -1.0681 Z: 0.0000 Total: 1.0687 Dipole Moment: [D] X: -0.0950 Y: -2.7148 Z: 0.0000 Total: 2.7165 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:08:48 2019 Module time: user time = 61.60 seconds = 1.03 minutes system time = 2.83 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1787.28 seconds = 29.79 minutes system time = 102.57 seconds = 1.71 minutes total time = 137 seconds = 2.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.067214752405 1.494401057515 0.000000000000 15.994914619560 H -0.817779202303 1.865372199526 0.000000000000 1.007825032070 H -0.070087663915 0.539105902375 0.000000000000 1.007825032070 O -0.062579096233 -1.422665085560 0.000000000000 15.994914619560 H 0.407147819384 -1.771490017168 -0.760178410000 1.007825032070 H 0.407147819384 -1.771490017168 0.760178410000 1.007825032070 Nuclear repulsion = 36.541089606084533 Reference energy = -152.126585668783520 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.610E-02 CGR 2 0 1 2.089E-02 CGR 3 0 1 3.359E-03 CGR 4 0 1 5.494E-04 CGR 5 0 1 1.615E-04 CGR 6 0 1 5.960E-05 CGR 7 0 1 1.345E-05 CGR 8 0 1 1.737E-06 CGR 9 1 0 4.544E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1265856687835196 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317243412895658 [Eh] Opposite-Spin Energy = -0.4077960760119254 [Eh] Correlation Energy = -0.5395204173014911 [Eh] Total Energy = -152.6661060860850228 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439081137631886 [Eh] SCS Opposite-Spin Energy = -0.4893552912143104 [Eh] SCS Correlation Energy = -0.5332634049774990 [Eh] SCS Total Energy = -152.6598490737610234 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001163026985 -0.002707228093 0.000000000004 2 0.000716926415 -0.000259726407 -0.000000000001 3 0.000427848513 0.003204089869 -0.000000000002 4 0.003168494106 -0.002540960167 0.000000000136 5 -0.001575121001 0.001151912380 0.002084479001 6 -0.001575121048 0.001151912417 -0.002084479138 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:01 2019 Module time: user time = 201.36 seconds = 3.36 minutes system time = 8.95 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 1927.04 seconds = 32.12 minutes system time = 108.69 seconds = 1.81 minutes total time = 150 seconds = 2.50 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 3 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.493868856307 0.000000000000 15.994914619560 H -0.815927218187 1.866215832027 0.000000000000 1.007825032070 H -0.068964232758 0.539539395930 0.000000000000 1.007825032070 O -0.062532948129 -1.422235055605 0.000000000000 15.994914619560 H 0.407002256959 -1.771317814231 -0.760178410000 1.007825032070 H 0.407002256959 -1.771317814231 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30157 B = 0.21253 C = 0.21247 [cm^-1] Rotational constants: A = 218895.70361 B = 6371.36840 C = 6369.69760 [MHz] Nuclear repulsion = 36.556991974020363 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2802545904E-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 0: -152.06838371665759 -1.52068e+02 7.51155e-02 @DF-RHF iter 1: -152.06145381442946 6.92990e-03 1.14050e-02 @DF-RHF iter 2: -152.11100228524217 -4.95485e-02 6.61373e-03 DIIS @DF-RHF iter 3: -152.12558077557620 -1.45785e-02 1.15923e-03 DIIS @DF-RHF iter 4: -152.12654235389127 -9.61578e-04 2.96063e-04 DIIS @DF-RHF iter 5: -152.12667609413000 -1.33740e-04 1.12413e-04 DIIS @DF-RHF iter 6: -152.12668775042337 -1.16563e-05 5.21682e-05 DIIS @DF-RHF iter 7: -152.12668886740792 -1.11698e-06 9.34080e-06 DIIS @DF-RHF iter 8: -152.12668899284759 -1.25440e-07 1.91176e-06 DIIS @DF-RHF iter 9: -152.12668899900063 -6.15304e-09 3.88147e-07 DIIS @DF-RHF iter 10: -152.12668899923619 -2.35559e-10 1.18622e-07 DIIS @DF-RHF iter 11: -152.12668899924924 -1.30456e-11 1.20435e-08 DIIS @DF-RHF iter 12: -152.12668899924941 -1.70530e-13 1.89063e-09 DIIS @DF-RHF iter 13: -152.12668899924944 -2.84217e-14 6.90827e-10 DIIS @DF-RHF iter 14: -152.12668899924935 8.52651e-14 1.37887e-10 DIIS @DF-RHF iter 15: -152.12668899924961 -2.55795e-13 2.64540e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591547 2Ap -20.535966 3Ap -1.379388 4Ap -1.322567 1App -0.742331 5Ap -0.694997 6Ap -0.613561 7Ap -0.558519 8Ap -0.531209 2App -0.481515 Virtual: 9Ap 0.022967 3App 0.045577 10Ap 0.046710 11Ap 0.076236 12Ap 0.121685 13Ap 0.142572 14Ap 0.164039 4App 0.169283 5App 0.177456 15Ap 0.186626 16Ap 0.214947 6App 0.219570 17Ap 0.235384 18Ap 0.243594 7App 0.269832 19Ap 0.271857 20Ap 0.299469 8App 0.312919 9App 0.367607 21Ap 0.370173 22Ap 0.371941 10App 0.411708 23Ap 0.413644 24Ap 0.440845 25Ap 0.442743 11App 0.456983 26Ap 0.484965 27Ap 0.580628 12App 0.593439 28Ap 0.611819 29Ap 0.672320 13App 0.707217 30Ap 0.718610 31Ap 0.730843 14App 0.753967 15App 0.776299 32Ap 0.783863 33Ap 0.793169 34Ap 0.827778 16App 0.831041 35Ap 0.859474 36Ap 0.892207 17App 0.904891 37Ap 0.931472 18App 0.944758 38Ap 0.961546 19App 0.966314 39Ap 0.972437 40Ap 0.986943 41Ap 1.000209 20App 1.017437 42Ap 1.023617 21App 1.034505 43Ap 1.053108 22App 1.070185 23App 1.125880 44Ap 1.152439 45Ap 1.184111 24App 1.186420 25App 1.228662 46Ap 1.237596 47Ap 1.242299 48Ap 1.292444 26App 1.308638 49Ap 1.376450 50Ap 1.438644 27App 1.481336 51Ap 1.502509 28App 1.562042 52Ap 1.576320 29App 1.638459 53Ap 1.650674 30App 1.708973 54Ap 1.726651 55Ap 1.816112 31App 1.828541 56Ap 1.947921 57Ap 1.997109 32App 2.056487 58Ap 2.086139 59Ap 2.136758 60Ap 2.259127 33App 2.310675 34App 2.316421 61Ap 2.324319 62Ap 2.418768 35App 2.443373 63Ap 2.455891 64Ap 2.476341 65Ap 2.487926 66Ap 2.503544 36App 2.504456 37App 2.562418 67Ap 2.609971 68Ap 2.665758 38App 2.690984 69Ap 2.752671 39App 2.753077 70Ap 2.777919 71Ap 2.824033 40App 2.857865 41App 2.909892 72Ap 2.929368 73Ap 2.982710 42App 3.009789 74Ap 3.016271 75Ap 3.747667 43App 3.773306 76Ap 3.789730 44App 4.030329 77Ap 4.077102 45App 4.087796 78Ap 4.192140 79Ap 4.234361 46App 4.241130 80Ap 4.259017 47App 4.278793 81Ap 4.308684 48App 4.341086 82Ap 4.411169 49App 4.417640 50App 4.474791 83Ap 4.481116 51App 4.482233 84Ap 4.493816 85Ap 4.550843 52App 4.609004 86Ap 4.735628 87Ap 4.749492 88Ap 4.846750 53App 4.888155 89Ap 5.032593 54App 5.112129 55App 5.173080 90Ap 5.180387 56App 5.238530 57App 5.285694 91Ap 5.322775 92Ap 5.356883 93Ap 5.434805 58App 5.594967 94Ap 5.644185 95Ap 5.742582 96Ap 5.769612 97Ap 6.232888 98Ap 6.372561 59App 6.516224 99Ap 6.569569 60App 6.789923 100Ap 6.794761 101Ap 6.920275 102Ap 6.993149 61App 7.164950 103Ap 7.172563 62App 7.286968 63App 7.309306 64App 7.313849 104Ap 7.334466 65App 7.357252 105Ap 7.372787 106Ap 7.389006 66App 7.437441 107Ap 7.461319 67App 7.539394 108Ap 7.589039 109Ap 7.742867 110Ap 7.929293 68App 7.934433 111Ap 8.016181 112Ap 8.082609 69App 8.885667 113Ap 8.911069 114Ap 15.872387 115Ap 16.976120 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12668899924961 => Energetics <= Nuclear Repulsion Energy = 36.5569919740203630 One-Electron Energy = -282.4641633303547223 Two-Electron Energy = 93.7804823570847503 Total Energy = -152.1266889992496090 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: -0.0664 Y: -1.0654 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0300 Y: -0.0014 Z: 0.0000 Dipole Moment: [e a0] X: -0.0365 Y: -1.0669 Z: 0.0000 Total: 1.0675 Dipole Moment: [D] X: -0.0927 Y: -2.7117 Z: 0.0000 Total: 2.7133 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:05 2019 Module time: user time = 63.53 seconds = 1.06 minutes system time = 2.51 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1991.18 seconds = 33.19 minutes system time = 111.26 seconds = 1.85 minutes total time = 154 seconds = 2.57 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.493868856307 0.000000000000 15.994914619560 H -0.815927218187 1.866215832027 0.000000000000 1.007825032070 H -0.068964232758 0.539539395930 0.000000000000 1.007825032070 O -0.062532948129 -1.422235055605 0.000000000000 15.994914619560 H 0.407002256959 -1.771317814231 -0.760178410000 1.007825032070 H 0.407002256959 -1.771317814231 0.760178410000 1.007825032070 Nuclear repulsion = 36.556991974020363 Reference energy = -152.126688999249609 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.604E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.351E-03 CGR 4 0 1 5.464E-04 CGR 5 0 1 1.591E-04 CGR 6 0 1 5.370E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.732E-06 CGR 9 1 0 4.518E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266889992496090 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316959194773893 [Eh] Opposite-Spin Energy = -0.4077090682625603 [Eh] Correlation Energy = -0.5394049877399496 [Eh] Total Energy = -152.6660939869895515 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438986398257964 [Eh] SCS Opposite-Spin Energy = -0.4892508819150723 [Eh] SCS Correlation Energy = -0.5331495217408687 [Eh] SCS Total Energy = -152.6598385209904905 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002801831212 -0.003377402167 0.000000000010 2 0.001996582163 -0.000578412328 -0.000000000004 3 0.000797173343 0.004180246385 -0.000000000004 4 0.003154776376 -0.002537689109 0.000000000325 5 -0.001573350275 0.001156628565 0.002082468600 6 -0.001573350395 0.001156628657 -0.002082468927 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:18 2019 Module time: user time = 201.57 seconds = 3.36 minutes system time = 8.97 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2129.22 seconds = 35.49 minutes system time = 117.72 seconds = 1.96 minutes total time = 167 seconds = 2.78 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 4 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494851209606 0.000000000000 15.994914619560 H -0.815540662612 1.865527533886 0.000000000000 1.007825032070 H -0.068745308040 0.538756729984 0.000000000000 1.007825032070 O -0.062561892669 -1.423018518482 0.000000000000 15.994914619560 H 0.406929202242 -1.772160599856 -0.760178410000 1.007825032070 H 0.406929202242 -1.772160599856 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30388 B = 0.21230 C = 0.21224 [cm^-1] Rotational constants: A = 218964.73866 B = 6364.59074 C = 6362.86518 [MHz] Nuclear repulsion = 36.545495434432539 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2872133656E-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 0: -152.11901354113621 -1.52119e+02 7.08293e-02 @DF-RHF iter 1: -152.05631864116467 6.26949e-02 1.21102e-02 @DF-RHF iter 2: -152.10972109526608 -5.34025e-02 7.80995e-03 DIIS @DF-RHF iter 3: -152.12533460607708 -1.56135e-02 1.11275e-03 DIIS @DF-RHF iter 4: -152.12648483813805 -1.15023e-03 3.14333e-04 DIIS @DF-RHF iter 5: -152.12664694391646 -1.62106e-04 1.03821e-04 DIIS @DF-RHF iter 6: -152.12666057835347 -1.36344e-05 3.87468e-05 DIIS @DF-RHF iter 7: -152.12666188760448 -1.30925e-06 9.20517e-06 DIIS @DF-RHF iter 8: -152.12666203544777 -1.47843e-07 1.88317e-06 DIIS @DF-RHF iter 9: -152.12666204262104 -7.17327e-09 6.08398e-07 DIIS @DF-RHF iter 10: -152.12666204284989 -2.28852e-10 8.83108e-08 DIIS @DF-RHF iter 11: -152.12666204286214 -1.22498e-11 1.34633e-08 DIIS @DF-RHF iter 12: -152.12666204286236 -2.27374e-13 2.73991e-09 DIIS @DF-RHF iter 13: -152.12666204286242 -5.68434e-14 7.43674e-10 DIIS @DF-RHF iter 14: -152.12666204286216 2.55795e-13 1.38563e-10 DIIS @DF-RHF iter 15: -152.12666204286222 -5.68434e-14 3.35523e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591631 2Ap -20.536004 3Ap -1.379460 4Ap -1.322414 1App -0.742406 5Ap -0.694693 6Ap -0.613651 7Ap -0.558584 8Ap -0.531205 2App -0.481468 Virtual: 9Ap 0.022945 3App 0.045560 10Ap 0.046734 11Ap 0.076230 12Ap 0.121674 13Ap 0.142551 14Ap 0.164038 4App 0.169289 5App 0.177445 15Ap 0.186674 16Ap 0.214914 6App 0.219538 17Ap 0.235361 18Ap 0.243593 7App 0.269811 19Ap 0.271881 20Ap 0.299438 8App 0.312889 9App 0.367581 21Ap 0.370079 22Ap 0.371877 10App 0.411648 23Ap 0.413431 24Ap 0.440814 25Ap 0.442754 11App 0.456942 26Ap 0.484902 27Ap 0.580563 12App 0.593410 28Ap 0.611647 29Ap 0.672246 13App 0.707217 30Ap 0.718657 31Ap 0.730813 14App 0.753960 15App 0.776396 32Ap 0.783719 33Ap 0.793009 34Ap 0.827754 16App 0.830924 35Ap 0.859405 36Ap 0.892059 17App 0.904913 37Ap 0.931594 18App 0.944673 38Ap 0.961652 19App 0.966304 39Ap 0.972310 40Ap 0.986724 41Ap 1.000114 20App 1.017530 42Ap 1.023518 21App 1.034378 43Ap 1.053544 22App 1.070113 23App 1.125894 44Ap 1.152381 45Ap 1.183876 24App 1.186352 25App 1.228572 46Ap 1.237658 47Ap 1.241852 48Ap 1.292431 26App 1.308581 49Ap 1.376243 50Ap 1.438567 27App 1.480862 51Ap 1.502325 28App 1.562478 52Ap 1.576174 29App 1.638321 53Ap 1.650128 30App 1.708179 54Ap 1.726580 55Ap 1.816097 31App 1.828468 56Ap 1.947785 57Ap 1.997788 32App 2.056363 58Ap 2.085550 59Ap 2.137347 60Ap 2.259056 33App 2.310858 34App 2.316573 61Ap 2.324028 62Ap 2.418778 35App 2.442938 63Ap 2.455634 64Ap 2.476124 65Ap 2.488213 66Ap 2.504126 36App 2.504256 37App 2.562146 67Ap 2.609808 68Ap 2.664758 38App 2.690896 69Ap 2.752556 39App 2.753344 70Ap 2.778806 71Ap 2.823083 40App 2.857719 41App 2.909822 72Ap 2.929127 73Ap 2.981705 42App 3.010125 74Ap 3.015356 75Ap 3.748601 43App 3.773099 76Ap 3.789523 44App 4.030189 77Ap 4.076141 45App 4.087828 78Ap 4.191971 79Ap 4.233232 46App 4.240951 80Ap 4.258760 47App 4.278108 81Ap 4.308857 48App 4.340303 82Ap 4.410856 49App 4.417489 50App 4.474368 83Ap 4.480557 51App 4.482066 84Ap 4.493443 85Ap 4.551061 52App 4.608704 86Ap 4.735218 87Ap 4.749354 88Ap 4.847644 53App 4.887995 89Ap 5.031974 54App 5.111006 55App 5.172983 90Ap 5.179548 56App 5.239035 57App 5.285643 91Ap 5.322719 92Ap 5.356452 93Ap 5.434407 58App 5.593469 94Ap 5.643337 95Ap 5.741380 96Ap 5.768840 97Ap 6.232689 98Ap 6.372378 59App 6.516150 99Ap 6.569642 60App 6.789590 100Ap 6.794806 101Ap 6.920059 102Ap 6.993193 61App 7.164058 103Ap 7.172505 62App 7.287224 63App 7.309591 64App 7.314258 104Ap 7.334130 65App 7.357158 105Ap 7.372714 106Ap 7.389142 66App 7.435299 107Ap 7.459482 67App 7.540010 108Ap 7.588697 109Ap 7.741309 110Ap 7.928929 68App 7.934336 111Ap 8.013532 112Ap 8.082768 69App 8.885515 113Ap 8.910274 114Ap 15.866822 115Ap 16.961540 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12666204286222 => Energetics <= Nuclear Repulsion Energy = 36.5454954344325387 One-Electron Energy = -282.4412798308240440 Two-Electron Energy = 93.7691223535292977 Total Energy = -152.1266620428621934 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: -0.0660 Y: -1.0684 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0011 Z: 0.0000 Dipole Moment: [e a0] X: -0.0361 Y: -1.0695 Z: 0.0000 Total: 1.0701 Dipole Moment: [D] X: -0.0918 Y: -2.7183 Z: 0.0000 Total: 2.7198 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:23 2019 Module time: user time = 63.32 seconds = 1.06 minutes system time = 2.90 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2193.02 seconds = 36.55 minutes system time = 120.66 seconds = 2.01 minutes total time = 172 seconds = 2.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494851209606 0.000000000000 15.994914619560 H -0.815540662612 1.865527533886 0.000000000000 1.007825032070 H -0.068745308040 0.538756729984 0.000000000000 1.007825032070 O -0.062561892669 -1.423018518482 0.000000000000 15.994914619560 H 0.406929202242 -1.772160599856 -0.760178410000 1.007825032070 H 0.406929202242 -1.772160599856 0.760178410000 1.007825032070 Nuclear repulsion = 36.545495434432539 Reference energy = -152.126662042862222 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.353E-03 CGR 4 0 1 5.462E-04 CGR 5 0 1 1.595E-04 CGR 6 0 1 5.491E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.716E-06 CGR 9 1 0 4.475E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266620428622218 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317053755271310 [Eh] Opposite-Spin Energy = -0.4077322758743531 [Eh] Correlation Energy = -0.5394376514014840 [Eh] Total Energy = -152.6660996942636928 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439017918423770 [Eh] SCS Opposite-Spin Energy = -0.4892787310492236 [Eh] SCS Correlation Energy = -0.5331805228916007 [Eh] SCS Total Energy = -152.6598425657538201 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003502128645 -0.001216187346 -0.000000000019 2 0.002996669441 -0.001061375103 0.000000000007 3 0.000497640527 0.002535959251 0.000000000009 4 0.003156224900 -0.002570445569 -0.000000000508 5 -0.001574203199 0.001156024460 0.002087093896 6 -0.001574203023 0.001156024309 -0.002087093385 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:36 2019 Module time: user time = 202.59 seconds = 3.38 minutes system time = 9.22 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2332.29 seconds = 38.87 minutes system time = 126.98 seconds = 2.12 minutes total time = 185 seconds = 3.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 5 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.817225398546 1.866602056285 0.000000000000 1.007825032070 H -0.066960090107 0.539162764271 0.000000000000 1.007825032070 O -0.062532545319 -1.422618129536 0.000000000000 15.994914619560 H 0.406646079368 -1.772180444827 -0.760178410000 1.007825032070 H 0.406646079368 -1.772180444827 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.29754 B = 0.21239 C = 0.21234 [cm^-1] Rotational constants: A = 218774.67678 B = 6367.40366 C = 6365.83735 [MHz] Nuclear repulsion = 36.543602611718740 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2857386695E-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 0: -152.04502198572814 -1.52045e+02 8.98836e-02 @DF-RHF iter 1: -152.06299002619906 -1.79680e-02 1.03492e-02 @DF-RHF iter 2: -152.11123977175620 -4.82497e-02 6.30988e-03 DIIS @DF-RHF iter 3: -152.12560625646975 -1.43665e-02 1.07500e-03 DIIS @DF-RHF iter 4: -152.12649739669101 -8.91140e-04 2.99991e-04 DIIS @DF-RHF iter 5: -152.12662021970019 -1.22823e-04 8.29334e-05 DIIS @DF-RHF iter 6: -152.12663103423986 -1.08145e-05 3.49167e-05 DIIS @DF-RHF iter 7: -152.12663208506660 -1.05083e-06 8.11635e-06 DIIS @DF-RHF iter 8: -152.12663219982610 -1.14760e-07 2.09765e-06 DIIS @DF-RHF iter 9: -152.12663220545684 -5.63074e-09 4.00779e-07 DIIS @DF-RHF iter 10: -152.12663220568919 -2.32347e-10 9.45133e-08 DIIS @DF-RHF iter 11: -152.12663220570221 -1.30171e-11 1.20296e-08 DIIS @DF-RHF iter 12: -152.12663220570280 -5.96856e-13 2.07753e-09 DIIS @DF-RHF iter 13: -152.12663220570244 3.69482e-13 4.04262e-10 DIIS @DF-RHF iter 14: -152.12663220570275 -3.12639e-13 1.34569e-10 DIIS @DF-RHF iter 15: -152.12663220570244 3.12639e-13 2.49363e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591592 2Ap -20.536065 3Ap -1.379424 4Ap -1.322051 1App -0.742370 5Ap -0.694706 6Ap -0.613563 7Ap -0.558266 8Ap -0.531164 2App -0.481403 Virtual: 9Ap 0.022954 3App 0.045567 10Ap 0.046709 11Ap 0.076195 12Ap 0.121722 13Ap 0.142560 14Ap 0.164017 4App 0.169269 5App 0.177444 15Ap 0.186598 16Ap 0.214932 6App 0.219588 17Ap 0.235388 18Ap 0.243586 7App 0.269776 19Ap 0.271849 20Ap 0.299392 8App 0.312854 9App 0.367602 21Ap 0.370135 22Ap 0.371891 10App 0.411759 23Ap 0.413539 24Ap 0.440561 25Ap 0.442649 11App 0.456958 26Ap 0.484748 27Ap 0.580590 12App 0.593454 28Ap 0.611813 29Ap 0.672295 13App 0.707213 30Ap 0.718140 31Ap 0.730667 14App 0.753946 15App 0.776240 32Ap 0.783657 33Ap 0.793091 34Ap 0.827986 16App 0.830911 35Ap 0.859592 36Ap 0.892281 17App 0.904851 37Ap 0.931441 18App 0.944726 38Ap 0.961316 19App 0.966411 39Ap 0.972429 40Ap 0.986906 41Ap 1.000162 20App 1.017383 42Ap 1.023493 21App 1.034379 43Ap 1.052700 22App 1.070118 23App 1.125854 44Ap 1.152655 45Ap 1.183745 24App 1.186450 25App 1.228561 46Ap 1.237502 47Ap 1.242063 48Ap 1.292380 26App 1.308530 49Ap 1.376465 50Ap 1.438401 27App 1.480887 51Ap 1.502512 28App 1.561672 52Ap 1.575890 29App 1.638387 53Ap 1.651114 30App 1.708939 54Ap 1.725880 55Ap 1.816161 31App 1.828490 56Ap 1.946869 57Ap 1.996716 32App 2.056415 58Ap 2.085448 59Ap 2.136548 60Ap 2.259177 33App 2.310578 34App 2.316263 61Ap 2.324313 62Ap 2.418882 35App 2.443230 63Ap 2.455567 64Ap 2.476579 65Ap 2.488102 66Ap 2.503091 36App 2.503975 37App 2.562488 67Ap 2.610251 68Ap 2.665331 38App 2.690941 69Ap 2.752682 39App 2.753429 70Ap 2.777990 71Ap 2.824362 40App 2.857796 41App 2.909656 72Ap 2.928659 73Ap 2.982397 42App 3.009509 74Ap 3.016797 75Ap 3.746011 43App 3.773189 76Ap 3.789566 44App 4.030137 77Ap 4.076512 45App 4.086687 78Ap 4.192193 79Ap 4.234528 46App 4.241009 80Ap 4.258284 47App 4.278038 81Ap 4.308084 48App 4.341620 82Ap 4.410872 49App 4.417199 50App 4.474218 83Ap 4.481510 51App 4.482121 84Ap 4.493303 85Ap 4.550115 52App 4.608844 86Ap 4.734383 87Ap 4.749205 88Ap 4.844516 53App 4.888087 89Ap 5.030446 54App 5.111470 55App 5.173002 90Ap 5.177751 56App 5.237391 57App 5.285026 91Ap 5.321940 92Ap 5.356753 93Ap 5.431733 58App 5.592288 94Ap 5.643735 95Ap 5.742332 96Ap 5.769523 97Ap 6.231281 98Ap 6.371981 59App 6.516183 99Ap 6.570112 60App 6.789427 100Ap 6.794614 101Ap 6.919697 102Ap 6.990891 61App 7.164322 103Ap 7.172368 62App 7.286271 63App 7.308405 64App 7.313313 104Ap 7.334813 65App 7.356844 105Ap 7.372534 106Ap 7.387838 66App 7.436186 107Ap 7.460388 67App 7.539977 108Ap 7.588434 109Ap 7.741641 110Ap 7.929121 68App 7.934395 111Ap 8.013366 112Ap 8.081230 69App 8.885600 113Ap 8.905875 114Ap 15.862390 115Ap 16.959277 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12663220570244 => Energetics <= Nuclear Repulsion Energy = 36.5436026117187396 One-Electron Energy = -282.4392620522598349 Two-Electron Energy = 93.7690272348386600 Total Energy = -152.1266322057024354 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: -0.0664 Y: -1.0671 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0301 Y: -0.0015 Z: 0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0686 Z: 0.0000 Total: 1.0692 Dipole Moment: [D] X: -0.0924 Y: -2.7160 Z: 0.0000 Total: 2.7176 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:40 2019 Module time: user time = 63.79 seconds = 1.06 minutes system time = 2.54 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2397.74 seconds = 39.96 minutes system time = 129.69 seconds = 2.16 minutes total time = 189 seconds = 3.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.817225398546 1.866602056285 0.000000000000 1.007825032070 H -0.066960090107 0.539162764271 0.000000000000 1.007825032070 O -0.062532545319 -1.422618129536 0.000000000000 15.994914619560 H 0.406646079368 -1.772180444827 -0.760178410000 1.007825032070 H 0.406646079368 -1.772180444827 0.760178410000 1.007825032070 Nuclear repulsion = 36.543602611718740 Reference energy = -152.126632205702435 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.608E-02 CGR 2 0 1 2.087E-02 CGR 3 0 1 3.354E-03 CGR 4 0 1 5.481E-04 CGR 5 0 1 1.609E-04 CGR 6 0 1 5.746E-05 CGR 7 0 1 1.342E-05 CGR 8 0 1 1.739E-06 CGR 9 1 0 4.548E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266322057024354 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317104626417098 [Eh] Opposite-Spin Energy = -0.4077575240031462 [Eh] Correlation Energy = -0.5394679866448561 [Eh] Total Energy = -152.6661001923473009 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439034875472366 [Eh] SCS Opposite-Spin Energy = -0.4893090288037755 [Eh] SCS Correlation Energy = -0.5332125163510121 [Eh] SCS Total Energy = -152.6598447220534354 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001844570300 -0.003405513902 0.000000000003 2 0.000920723046 0.000083732041 -0.000000000001 3 0.000929623692 0.003563259685 -0.000000000002 4 0.003137563405 -0.002565728043 0.000000000155 5 -0.001571669891 0.001162125089 0.002085347831 6 -0.001571669951 0.001162125135 -0.002085347987 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:53 2019 Module time: user time = 205.84 seconds = 3.43 minutes system time = 9.05 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2539.79 seconds = 42.33 minutes system time = 136.20 seconds = 2.27 minutes total time = 202 seconds = 3.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 6 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.814242482252 1.865141309628 0.000000000000 1.007825032070 H -0.070749450692 0.539133361642 0.000000000000 1.007825032070 O -0.062562295480 -1.422635444551 0.000000000000 15.994914619560 H 0.407285379834 -1.771297969260 -0.760178410000 1.007825032070 H 0.407285379834 -1.771297969260 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30788 B = 0.21243 C = 0.21237 [cm^-1] Rotational constants: A = 219084.83530 B = 6368.55197 C = 6366.72278 [MHz] Nuclear repulsion = 36.558881587365534 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2816467496E-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 0: -151.93606746351776 -1.51936e+02 6.49680e-02 @DF-RHF iter 1: -152.06582306832939 -1.29756e-01 9.54432e-03 @DF-RHF iter 2: -152.11116875270628 -4.53457e-02 6.35235e-03 DIIS @DF-RHF iter 3: -152.12601141680139 -1.48427e-02 1.07398e-03 DIIS @DF-RHF iter 4: -152.12662410398437 -6.12687e-04 2.87102e-04 DIIS @DF-RHF iter 5: -152.12670554448917 -8.14405e-05 7.14117e-05 DIIS @DF-RHF iter 6: -152.12671323115364 -7.68666e-06 2.70486e-05 DIIS @DF-RHF iter 7: -152.12671376725612 -5.36102e-07 7.45015e-06 DIIS @DF-RHF iter 8: -152.12671384450883 -7.72527e-08 1.42864e-06 DIIS @DF-RHF iter 9: -152.12671384793416 -3.42533e-09 3.50118e-07 DIIS @DF-RHF iter 10: -152.12671384807498 -1.40830e-10 6.98058e-08 DIIS @DF-RHF iter 11: -152.12671384808297 -7.98650e-12 1.02751e-08 DIIS @DF-RHF iter 12: -152.12671384808289 8.52651e-14 2.05345e-09 DIIS @DF-RHF iter 13: -152.12671384808328 -3.97904e-13 5.89712e-10 DIIS @DF-RHF iter 14: -152.12671384808345 -1.70530e-13 1.37684e-10 DIIS @DF-RHF iter 15: -152.12671384808306 3.97904e-13 2.80832e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591586 2Ap -20.535904 3Ap -1.379424 4Ap -1.322931 1App -0.742368 5Ap -0.694983 6Ap -0.613649 7Ap -0.558837 8Ap -0.531249 2App -0.481580 Virtual: 9Ap 0.022959 3App 0.045569 10Ap 0.046734 11Ap 0.076271 12Ap 0.121637 13Ap 0.142563 14Ap 0.164060 4App 0.169303 5App 0.177458 15Ap 0.186701 16Ap 0.214928 6App 0.219521 17Ap 0.235357 18Ap 0.243600 7App 0.269867 19Ap 0.271888 20Ap 0.299515 8App 0.312955 9App 0.367587 21Ap 0.370108 22Ap 0.371936 10App 0.411598 23Ap 0.413533 24Ap 0.441059 25Ap 0.442893 11App 0.456967 26Ap 0.485119 27Ap 0.580602 12App 0.593395 28Ap 0.611651 29Ap 0.672272 13App 0.707222 30Ap 0.719096 31Ap 0.731019 14App 0.753981 15App 0.776455 32Ap 0.783928 33Ap 0.793082 34Ap 0.827545 16App 0.831055 35Ap 0.859286 36Ap 0.891984 17App 0.904952 37Ap 0.931627 18App 0.944704 38Ap 0.961880 19App 0.966206 39Ap 0.972314 40Ap 0.986766 41Ap 1.000162 20App 1.017584 42Ap 1.023642 21App 1.034505 43Ap 1.053959 22App 1.070180 23App 1.125919 44Ap 1.152165 45Ap 1.184242 24App 1.186321 25App 1.228673 46Ap 1.237755 47Ap 1.242087 48Ap 1.292498 26App 1.308685 49Ap 1.376224 50Ap 1.438811 27App 1.481310 51Ap 1.502325 28App 1.562852 52Ap 1.576607 29App 1.638394 53Ap 1.649688 30App 1.708212 54Ap 1.727349 55Ap 1.816050 31App 1.828519 56Ap 1.948805 57Ap 1.998180 32App 2.056436 58Ap 2.086245 59Ap 2.137580 60Ap 2.259008 33App 2.310934 34App 2.316752 61Ap 2.324037 62Ap 2.418661 35App 2.443080 63Ap 2.455949 64Ap 2.475884 65Ap 2.488014 66Ap 2.504623 36App 2.504725 37App 2.562083 67Ap 2.609518 68Ap 2.665186 38App 2.690936 69Ap 2.752542 39App 2.752995 70Ap 2.778744 71Ap 2.822745 40App 2.857787 41App 2.910054 72Ap 2.929840 73Ap 2.982008 42App 3.010401 74Ap 3.014858 75Ap 3.750226 43App 3.773212 76Ap 3.789693 44App 4.030381 77Ap 4.076708 45App 4.088946 78Ap 4.191896 79Ap 4.233054 46App 4.241072 80Ap 4.259479 47App 4.278858 81Ap 4.309493 48App 4.339758 82Ap 4.411161 49App 4.417930 50App 4.474941 83Ap 4.480186 51App 4.482179 84Ap 4.493940 85Ap 4.551823 52App 4.608863 86Ap 4.736460 87Ap 4.749634 88Ap 4.849845 53App 4.888063 89Ap 5.034127 54App 5.111659 55App 5.173059 90Ap 5.182174 56App 5.240127 57App 5.286343 91Ap 5.323534 92Ap 5.356569 93Ap 5.437534 58App 5.596164 94Ap 5.643782 95Ap 5.741633 96Ap 5.768926 97Ap 6.234267 98Ap 6.372966 59App 6.516191 99Ap 6.569116 60App 6.790083 100Ap 6.794946 101Ap 6.920610 102Ap 6.995515 61App 7.164666 103Ap 7.172702 62App 7.287809 63App 7.310238 64App 7.315122 104Ap 7.333792 65App 7.357601 105Ap 7.372934 106Ap 7.390359 66App 7.436574 107Ap 7.460395 67App 7.539427 108Ap 7.589310 109Ap 7.742559 110Ap 7.929101 68App 7.934374 111Ap 8.016233 112Ap 8.084264 69App 8.885580 113Ap 8.915439 114Ap 15.876755 115Ap 16.978474 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12671384808306 => Energetics <= Nuclear Repulsion Energy = 36.5588815873655335 One-Electron Energy = -282.4661689561759204 Two-Electron Energy = 93.7805735207273301 Total Energy = -152.1267138480830567 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: -0.0660 Y: -1.0668 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0297 Y: -0.0010 Z: 0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0678 Z: 0.0000 Total: 1.0684 Dipole Moment: [D] X: -0.0922 Y: -2.7140 Z: 0.0000 Total: 2.7156 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:09:58 2019 Module time: user time = 64.86 seconds = 1.08 minutes system time = 2.62 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2605.10 seconds = 43.42 minutes system time = 138.87 seconds = 2.31 minutes total time = 207 seconds = 3.45 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.814242482252 1.865141309628 0.000000000000 1.007825032070 H -0.070749450692 0.539133361642 0.000000000000 1.007825032070 O -0.062562295480 -1.422635444551 0.000000000000 15.994914619560 H 0.407285379834 -1.771297969260 -0.760178410000 1.007825032070 H 0.407285379834 -1.771297969260 0.760178410000 1.007825032070 Nuclear repulsion = 36.558881587365534 Reference energy = -152.126713848083057 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.599E-02 CGR 2 0 1 2.084E-02 CGR 3 0 1 3.350E-03 CGR 4 0 1 5.446E-04 CGR 5 0 1 1.578E-04 CGR 6 0 1 5.090E-05 CGR 7 0 1 1.323E-05 CGR 8 0 1 1.709E-06 CGR 9 1 0 4.446E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1267138480830567 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316908745231830 [Eh] Opposite-Spin Energy = -0.4076839728327331 [Eh] Correlation Energy = -0.5393748473559160 [Eh] Total Energy = -152.6660886954389866 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438969581743943 [Eh] SCS Opposite-Spin Energy = -0.4892207673992797 [Eh] SCS Correlation Energy = -0.5331177255736740 [Eh] SCS Total Energy = -152.6598315736567315 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004473372035 -0.001173105632 -0.000000000006 2 0.004089039697 -0.001732123801 0.000000000003 3 0.000362657811 0.003146524862 0.000000000003 4 0.003173065849 -0.002542064993 0.000000000045 5 -0.001575695647 0.001150384770 0.002084003112 6 -0.001575695674 0.001150384797 -0.002084003156 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:10:11 2019 Module time: user time = 203.51 seconds = 3.39 minutes system time = 16.14 seconds = 0.27 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 2743.75 seconds = 45.73 minutes system time = 152.39 seconds = 2.54 minutes total time = 220 seconds = 3.67 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 7 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.863465037622 0.000000000000 1.007825032070 H -0.068023423086 0.539300049467 0.000000000000 1.007825032070 O -0.062576798191 -1.422477567872 0.000000000000 15.994914619560 H 0.406783179378 -1.771795985902 -0.760178410000 1.007825032070 H 0.406783179378 -1.771795985902 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30385 B = 0.21245 C = 0.21240 [cm^-1] Rotational constants: A = 218963.93548 B = 6369.23195 C = 6367.50455 [MHz] Nuclear repulsion = 36.558815835945879 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2817388463E-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 0: -152.06510023542015 -1.52065e+02 7.27999e-02 @DF-RHF iter 1: -152.05600314998867 9.09709e-03 1.41160e-02 @DF-RHF iter 2: -152.10987519668055 -5.38720e-02 6.40389e-03 DIIS @DF-RHF iter 3: -152.12541438634608 -1.55392e-02 1.57056e-03 DIIS @DF-RHF iter 4: -152.12653432596173 -1.11994e-03 3.25026e-04 DIIS @DF-RHF iter 5: -152.12669730009500 -1.62974e-04 1.05725e-04 DIIS @DF-RHF iter 6: -152.12671133614040 -1.40360e-05 3.76892e-05 DIIS @DF-RHF iter 7: -152.12671227438480 -9.38244e-07 1.24286e-05 DIIS @DF-RHF iter 8: -152.12671240494859 -1.30564e-07 2.45542e-06 DIIS @DF-RHF iter 9: -152.12671241163656 -6.68797e-09 5.68423e-07 DIIS @DF-RHF iter 10: -152.12671241198112 -3.44556e-10 1.15383e-07 DIIS @DF-RHF iter 11: -152.12671241200275 -2.16289e-11 1.77087e-08 DIIS @DF-RHF iter 12: -152.12671241200329 -5.40012e-13 3.87592e-09 DIIS @DF-RHF iter 13: -152.12671241200340 -1.13687e-13 7.62519e-10 DIIS @DF-RHF iter 14: -152.12671241200354 -1.42109e-13 2.22762e-10 DIIS @DF-RHF iter 15: -152.12671241200340 1.42109e-13 6.03950e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591603 2Ap -20.535904 3Ap -1.379442 4Ap -1.322848 1App -0.742384 5Ap -0.694983 6Ap -0.613657 7Ap -0.558773 8Ap -0.531252 2App -0.481557 Virtual: 9Ap 0.022948 3App 0.045560 10Ap 0.046740 11Ap 0.076206 12Ap 0.121703 13Ap 0.142553 14Ap 0.164034 4App 0.169267 5App 0.177441 15Ap 0.186685 16Ap 0.214931 6App 0.219534 17Ap 0.235338 18Ap 0.243629 7App 0.269840 19Ap 0.271961 20Ap 0.299433 8App 0.312850 9App 0.367600 21Ap 0.370243 22Ap 0.371863 10App 0.411706 23Ap 0.413561 24Ap 0.440741 25Ap 0.442841 11App 0.456951 26Ap 0.485044 27Ap 0.580497 12App 0.593451 28Ap 0.611758 29Ap 0.672260 13App 0.707240 30Ap 0.718689 31Ap 0.730716 14App 0.753888 15App 0.776406 32Ap 0.783765 33Ap 0.793200 34Ap 0.827898 16App 0.830966 35Ap 0.859618 36Ap 0.892309 17App 0.905037 37Ap 0.931559 18App 0.944678 38Ap 0.961662 19App 0.966338 39Ap 0.972414 40Ap 0.986794 41Ap 1.000109 20App 1.017572 42Ap 1.023572 21App 1.034378 43Ap 1.053687 22App 1.070055 23App 1.125970 44Ap 1.152606 45Ap 1.183991 24App 1.186458 25App 1.228735 46Ap 1.237711 47Ap 1.241864 48Ap 1.292697 26App 1.308877 49Ap 1.376613 50Ap 1.438551 27App 1.480885 51Ap 1.502663 28App 1.562614 52Ap 1.575811 29App 1.638334 53Ap 1.650066 30App 1.708725 54Ap 1.726750 55Ap 1.816012 31App 1.828490 56Ap 1.948513 57Ap 1.998115 32App 2.056479 58Ap 2.085746 59Ap 2.137396 60Ap 2.259211 33App 2.310856 34App 2.316628 61Ap 2.324237 62Ap 2.418883 35App 2.443209 63Ap 2.455968 64Ap 2.476166 65Ap 2.488394 66Ap 2.504132 36App 2.504533 37App 2.562441 67Ap 2.610287 68Ap 2.664969 38App 2.690946 69Ap 2.752610 39App 2.753058 70Ap 2.778021 71Ap 2.823918 40App 2.857772 41App 2.909885 72Ap 2.929203 73Ap 2.982549 42App 3.010334 74Ap 3.015524 75Ap 3.749255 43App 3.773356 76Ap 3.789603 44App 4.030317 77Ap 4.077184 45App 4.088682 78Ap 4.192025 79Ap 4.233143 46App 4.241134 80Ap 4.259308 47App 4.278809 81Ap 4.309564 48App 4.340001 82Ap 4.410830 49App 4.417889 50App 4.475319 83Ap 4.480229 51App 4.482198 84Ap 4.493733 85Ap 4.551715 52App 4.608904 86Ap 4.735616 87Ap 4.749538 88Ap 4.848813 53App 4.888095 89Ap 5.034041 54App 5.112051 55App 5.173031 90Ap 5.181951 56App 5.239688 57App 5.285970 91Ap 5.323152 92Ap 5.356793 93Ap 5.436794 58App 5.596121 94Ap 5.644184 95Ap 5.742328 96Ap 5.768910 97Ap 6.234377 98Ap 6.372474 59App 6.516176 99Ap 6.569067 60App 6.789894 100Ap 6.794932 101Ap 6.920986 102Ap 6.994712 61App 7.164840 103Ap 7.172660 62App 7.287508 63App 7.310043 64App 7.314551 104Ap 7.334437 65App 7.357508 105Ap 7.372787 106Ap 7.389693 66App 7.437226 107Ap 7.460421 67App 7.539661 108Ap 7.588970 109Ap 7.742994 110Ap 7.929251 68App 7.934389 111Ap 8.016723 112Ap 8.083403 69App 8.885614 113Ap 8.914626 114Ap 15.874049 115Ap 16.983647 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12671241200340 => Energetics <= Nuclear Repulsion Energy = 36.5588158359458788 One-Electron Energy = -282.4662530513068646 Two-Electron Energy = 93.7807248033575718 Total Energy = -152.1267124120033998 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: -0.0658 Y: -1.0691 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0296 Y: -0.0007 Z: 0.0000 Dipole Moment: [e a0] X: -0.0361 Y: -1.0698 Z: 0.0000 Total: 1.0704 Dipole Moment: [D] X: -0.0918 Y: -2.7192 Z: 0.0000 Total: 2.7207 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:10:15 2019 Module time: user time = 64.42 seconds = 1.07 minutes system time = 2.87 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2808.61 seconds = 46.81 minutes system time = 155.30 seconds = 2.59 minutes total time = 224 seconds = 3.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.863465037622 0.000000000000 1.007825032070 H -0.068023423086 0.539300049467 0.000000000000 1.007825032070 O -0.062576798191 -1.422477567872 0.000000000000 15.994914619560 H 0.406783179378 -1.771795985902 -0.760178410000 1.007825032070 H 0.406783179378 -1.771795985902 0.760178410000 1.007825032070 Nuclear repulsion = 36.558815835945879 Reference energy = -152.126712412003400 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.601E-02 CGR 2 0 1 2.084E-02 CGR 3 0 1 3.350E-03 CGR 4 0 1 5.450E-04 CGR 5 0 1 1.581E-04 CGR 6 0 1 5.144E-05 CGR 7 0 1 1.325E-05 CGR 8 0 1 1.715E-06 CGR 9 1 0 4.465E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1267124120033998 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316908068055844 [Eh] Opposite-Spin Energy = -0.4076877665591639 [Eh] Correlation Energy = -0.5393785733647484 [Eh] Total Energy = -152.6660909853681574 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438969356018615 [Eh] SCS Opposite-Spin Energy = -0.4892253198709967 [Eh] SCS Correlation Energy = -0.5331222554728582 [Eh] SCS Total Energy = -152.6598346674762468 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003919844954 -0.002073044401 0.000000000000 2 0.003380326159 -0.001353951709 0.000000000000 3 0.000533307375 0.003659631275 -0.000000000001 4 0.003151415822 -0.002550095961 0.000000000111 5 -0.001572602178 0.001158730379 0.002084476245 6 -0.001572602223 0.001158730418 -0.002084476356 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:10:28 2019 Module time: user time = 201.43 seconds = 3.36 minutes system time = 10.05 seconds = 0.17 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 2945.62 seconds = 49.09 minutes system time = 162.48 seconds = 2.71 minutes total time = 237 seconds = 3.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 8 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.868278328291 0.000000000000 1.007825032070 H -0.069686117713 0.538996076447 0.000000000000 1.007825032070 O -0.062518042608 -1.422776006215 0.000000000000 15.994914619560 H 0.407148279824 -1.771682428185 -0.760178410000 1.007825032070 H 0.407148279824 -1.771682428185 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30160 B = 0.21237 C = 0.21232 [cm^-1] Rotational constants: A = 218896.39266 B = 6366.72407 C = 6365.05512 [MHz] Nuclear repulsion = 36.543645542844786 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2857050620E-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 0: -151.93368023426453 -1.51934e+02 9.93706e-02 @DF-RHF iter 1: -152.06580197760249 -1.32122e-01 1.15642e-02 @DF-RHF iter 2: -152.11108785310347 -4.52859e-02 7.74291e-03 DIIS @DF-RHF iter 3: -152.12593594700564 -1.48481e-02 8.98836e-04 DIIS @DF-RHF iter 4: -152.12654816321665 -6.12216e-04 2.17499e-04 DIIS @DF-RHF iter 5: -152.12662960576222 -8.14425e-05 7.25813e-05 DIIS @DF-RHF iter 6: -152.12663730904228 -7.70328e-06 2.63842e-05 DIIS @DF-RHF iter 7: -152.12663787013284 -5.61091e-07 8.29304e-06 DIIS @DF-RHF iter 8: -152.12663794832505 -7.81922e-08 1.31805e-06 DIIS @DF-RHF iter 9: -152.12663795173523 -3.41018e-09 2.92261e-07 DIIS @DF-RHF iter 10: -152.12663795187592 -1.40687e-10 7.17132e-08 DIIS @DF-RHF iter 11: -152.12663795188354 -7.61702e-12 1.12657e-08 DIIS @DF-RHF iter 12: -152.12663795188374 -1.98952e-13 2.59001e-09 DIIS @DF-RHF iter 13: -152.12663795188382 -8.52651e-14 4.95309e-10 DIIS @DF-RHF iter 14: -152.12663795188354 2.84217e-13 1.49403e-10 DIIS @DF-RHF iter 15: -152.12663795188374 -1.98952e-13 2.92293e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591575 2Ap -20.536066 3Ap -1.379406 4Ap -1.322133 1App -0.742354 5Ap -0.694705 6Ap -0.613555 7Ap -0.558330 8Ap -0.531162 2App -0.481427 Virtual: 9Ap 0.022965 3App 0.045577 10Ap 0.046703 11Ap 0.076259 12Ap 0.121657 13Ap 0.142570 14Ap 0.164042 4App 0.169305 5App 0.177461 15Ap 0.186615 16Ap 0.214930 6App 0.219575 17Ap 0.235406 18Ap 0.243558 7App 0.269802 19Ap 0.271778 20Ap 0.299474 8App 0.312958 9App 0.367588 21Ap 0.370010 22Ap 0.371955 10App 0.411650 23Ap 0.413513 24Ap 0.440919 25Ap 0.442656 11App 0.456974 26Ap 0.484822 27Ap 0.580694 12App 0.593398 28Ap 0.611707 29Ap 0.672306 13App 0.707194 30Ap 0.718578 31Ap 0.730938 14App 0.754040 15App 0.776289 32Ap 0.783817 33Ap 0.792974 34Ap 0.827635 16App 0.830999 35Ap 0.859261 36Ap 0.891958 17App 0.904767 37Ap 0.931509 18App 0.944752 38Ap 0.961534 19App 0.966281 39Ap 0.972333 40Ap 0.986875 41Ap 1.000214 20App 1.017394 42Ap 1.023564 21App 1.034505 43Ap 1.052965 22App 1.070243 23App 1.125804 44Ap 1.152212 45Ap 1.183998 24App 1.186313 25App 1.228500 46Ap 1.237542 47Ap 1.242287 48Ap 1.292181 26App 1.308341 49Ap 1.376077 50Ap 1.438661 27App 1.481310 51Ap 1.502173 28App 1.561905 52Ap 1.576677 29App 1.638445 53Ap 1.650736 30App 1.708427 54Ap 1.726483 55Ap 1.816197 31App 1.828519 56Ap 1.947195 57Ap 1.996777 32App 2.056370 58Ap 2.085942 59Ap 2.136713 60Ap 2.258973 33App 2.310675 34App 2.316367 61Ap 2.324112 62Ap 2.418662 35App 2.443101 63Ap 2.455553 64Ap 2.476289 65Ap 2.487771 66Ap 2.503523 36App 2.504176 37App 2.562125 67Ap 2.609495 68Ap 2.665551 38App 2.690934 69Ap 2.752618 39App 2.753362 70Ap 2.778695 71Ap 2.823190 40App 2.857812 41App 2.909831 72Ap 2.929285 73Ap 2.981865 42App 3.009577 74Ap 3.016107 75Ap 3.747001 43App 3.773048 76Ap 3.789649 44App 4.030200 77Ap 4.076056 45App 4.086948 78Ap 4.192083 79Ap 4.234444 46App 4.240946 80Ap 4.258453 47App 4.278089 81Ap 4.307988 48App 4.341373 82Ap 4.411199 49App 4.417239 50App 4.473831 83Ap 4.481455 51App 4.482109 84Ap 4.493525 85Ap 4.550195 52App 4.608805 86Ap 4.735227 87Ap 4.749305 88Ap 4.845569 53App 4.888056 89Ap 5.030541 54App 5.111083 55App 5.173031 90Ap 5.177987 56App 5.237869 57App 5.285378 91Ap 5.322334 92Ap 5.356541 93Ap 5.432399 58App 5.592298 94Ap 5.643327 95Ap 5.741640 96Ap 5.769521 97Ap 6.231188 98Ap 6.372464 59App 6.516198 99Ap 6.570143 60App 6.789617 100Ap 6.794635 101Ap 6.919322 102Ap 6.991670 61App 7.164175 103Ap 7.172410 62App 7.286655 63App 7.308790 64App 7.313636 104Ap 7.334155 65App 7.356904 105Ap 7.372715 106Ap 7.388457 66App 7.435504 107Ap 7.460372 67App 7.539745 108Ap 7.588762 109Ap 7.741168 110Ap 7.928964 68App 7.934380 111Ap 8.012962 112Ap 8.081985 69App 8.885567 113Ap 8.906711 114Ap 15.865029 115Ap 16.954018 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12663795188374 => Energetics <= Nuclear Repulsion Energy = 36.5436455428447857 One-Electron Energy = -282.4391421678991492 Two-Electron Energy = 93.7688586731706266 Total Energy = -152.1266379518837368 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: -0.0667 Y: -1.0647 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0302 Y: -0.0018 Z: 0.0000 Dipole Moment: [e a0] X: -0.0365 Y: -1.0665 Z: 0.0000 Total: 1.0672 Dipole Moment: [D] X: -0.0927 Y: -2.7109 Z: 0.0000 Total: 2.7124 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:10:33 2019 Module time: user time = 63.88 seconds = 1.06 minutes system time = 2.82 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3009.92 seconds = 50.17 minutes system time = 165.35 seconds = 2.76 minutes total time = 242 seconds = 4.03 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.868278328291 0.000000000000 1.007825032070 H -0.069686117713 0.538996076447 0.000000000000 1.007825032070 O -0.062518042608 -1.422776006215 0.000000000000 15.994914619560 H 0.407148279824 -1.771682428185 -0.760178410000 1.007825032070 H 0.407148279824 -1.771682428185 0.760178410000 1.007825032070 Nuclear repulsion = 36.543645542844786 Reference energy = -152.126637951883737 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.606E-02 CGR 2 0 1 2.087E-02 CGR 3 0 1 3.354E-03 CGR 4 0 1 5.477E-04 CGR 5 0 1 1.606E-04 CGR 6 0 1 5.700E-05 CGR 7 0 1 1.340E-05 CGR 8 0 1 1.734E-06 CGR 9 1 0 4.529E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266379518837368 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317105584548011 [Eh] Opposite-Spin Energy = -0.4077537729647682 [Eh] Correlation Energy = -0.5394643314195693 [Eh] Total Energy = -152.6661022833033030 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439035194849337 [Eh] SCS Opposite-Spin Energy = -0.4893045275577218 [Eh] SCS Correlation Energy = -0.5332080470426555 [Eh] SCS Total Energy = -152.6598459989263858 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002383678189 -0.002518571093 -0.000000000007 2 0.001614665340 -0.000283070378 0.000000000002 3 0.000759311361 0.003051864563 0.000000000003 4 0.003159523378 -0.002557999610 -0.000000000298 5 -0.001574910996 0.001153888304 0.002085045432 6 -0.001574910893 0.001153888217 -0.002085045132 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:10:46 2019 Module time: user time = 201.77 seconds = 3.36 minutes system time = 11.18 seconds = 0.19 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3147.81 seconds = 52.46 minutes system time = 173.71 seconds = 2.90 minutes total time = 255 seconds = 4.25 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 9 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.069810492978 0.539322408345 0.000000000000 1.007825032070 O -0.062371720566 -1.422472172073 0.000000000000 15.994914619560 H 0.406049348959 -1.773053305630 -0.760178410000 1.007825032070 H 0.406049348959 -1.773053305630 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30817 B = 0.21241 C = 0.21235 [cm^-1] Rotational constants: A = 219093.39849 B = 6367.91225 C = 6366.07620 [MHz] Nuclear repulsion = 36.551010703392279 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2830561227E-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 0: -152.02674289635979 -1.52027e+02 7.66380e-02 @DF-RHF iter 1: -152.05977004182066 -3.30271e-02 9.09585e-03 @DF-RHF iter 2: -152.11040585024395 -5.06358e-02 6.15283e-03 DIIS @DF-RHF iter 3: -152.12550498137011 -1.50991e-02 9.16036e-04 DIIS @DF-RHF iter 4: -152.12651170487158 -1.00672e-03 2.90791e-04 DIIS @DF-RHF iter 5: -152.12666075948084 -1.49055e-04 8.34637e-05 DIIS @DF-RHF iter 6: -152.12667433452401 -1.35750e-05 4.33756e-05 DIIS @DF-RHF iter 7: -152.12667524650607 -9.11982e-07 7.11252e-06 DIIS @DF-RHF iter 8: -152.12667536708855 -1.20582e-07 1.31442e-06 DIIS @DF-RHF iter 9: -152.12667537265898 -5.57043e-09 4.58380e-07 DIIS @DF-RHF iter 10: -152.12667537295039 -2.91408e-10 1.19223e-07 DIIS @DF-RHF iter 11: -152.12667537297114 -2.07478e-11 1.65171e-08 DIIS @DF-RHF iter 12: -152.12667537297159 -4.54747e-13 2.95218e-09 DIIS @DF-RHF iter 13: -152.12667537297142 1.70530e-13 5.81936e-10 DIIS @DF-RHF iter 14: -152.12667537297139 2.84217e-14 1.85412e-10 DIIS @DF-RHF iter 15: -152.12667537297199 -5.96856e-13 2.96387e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591570 2Ap -20.535981 3Ap -1.379402 4Ap -1.322512 1App -0.742350 5Ap -0.694738 6Ap -0.613595 7Ap -0.558565 8Ap -0.531243 2App -0.481482 Virtual: 9Ap 0.022948 3App 0.045564 10Ap 0.046724 11Ap 0.076252 12Ap 0.121699 13Ap 0.142547 14Ap 0.164023 4App 0.169282 5App 0.177457 15Ap 0.186682 16Ap 0.214915 6App 0.219645 17Ap 0.235410 18Ap 0.243618 7App 0.269777 19Ap 0.271894 20Ap 0.299470 8App 0.312873 9App 0.367625 21Ap 0.370080 22Ap 0.371877 10App 0.411648 23Ap 0.413619 24Ap 0.440850 25Ap 0.442731 11App 0.456948 26Ap 0.484948 27Ap 0.580611 12App 0.593489 28Ap 0.611637 29Ap 0.672406 13App 0.707189 30Ap 0.718707 31Ap 0.730923 14App 0.754012 15App 0.776388 32Ap 0.783682 33Ap 0.792984 34Ap 0.827763 16App 0.831010 35Ap 0.859562 36Ap 0.892204 17App 0.904866 37Ap 0.931551 18App 0.944685 38Ap 0.961657 19App 0.966305 39Ap 0.972403 40Ap 0.986726 41Ap 1.000209 20App 1.017382 42Ap 1.023503 21App 1.034395 43Ap 1.053392 22App 1.070017 23App 1.126010 44Ap 1.152362 45Ap 1.183938 24App 1.186374 25App 1.228327 46Ap 1.237621 47Ap 1.242077 48Ap 1.292636 26App 1.309437 49Ap 1.376288 50Ap 1.438649 27App 1.480688 51Ap 1.502037 28App 1.562211 52Ap 1.576550 29App 1.638628 53Ap 1.650234 30App 1.708771 54Ap 1.726727 55Ap 1.816290 31App 1.828712 56Ap 1.948460 57Ap 1.997247 32App 2.055914 58Ap 2.085370 59Ap 2.137065 60Ap 2.258997 33App 2.310880 34App 2.316470 61Ap 2.323947 62Ap 2.418949 35App 2.443424 63Ap 2.455662 64Ap 2.476105 65Ap 2.488281 66Ap 2.503931 36App 2.504382 37App 2.561634 67Ap 2.610168 68Ap 2.665074 38App 2.690998 69Ap 2.752615 39App 2.752987 70Ap 2.778478 71Ap 2.823966 40App 2.857636 41App 2.910277 72Ap 2.929280 73Ap 2.981703 42App 3.010110 74Ap 3.015648 75Ap 3.748161 43App 3.771950 76Ap 3.789668 44App 4.030399 77Ap 4.077174 45App 4.088291 78Ap 4.191744 79Ap 4.233225 46App 4.241138 80Ap 4.258988 47App 4.277764 81Ap 4.308712 48App 4.340067 82Ap 4.410857 49App 4.417552 50App 4.474626 83Ap 4.480466 51App 4.482317 84Ap 4.493687 85Ap 4.551039 52App 4.609548 86Ap 4.735833 87Ap 4.749771 88Ap 4.847297 53App 4.888149 89Ap 5.032232 54App 5.111206 55App 5.172563 90Ap 5.180800 56App 5.238677 57App 5.285890 91Ap 5.322601 92Ap 5.356225 93Ap 5.435154 58App 5.594788 94Ap 5.642846 95Ap 5.741203 96Ap 5.769018 97Ap 6.232842 98Ap 6.372986 59App 6.516268 99Ap 6.569398 60App 6.789865 100Ap 6.796024 101Ap 6.919599 102Ap 6.994139 61App 7.164444 103Ap 7.172424 62App 7.287338 63App 7.309529 64App 7.313990 104Ap 7.333578 65App 7.357093 105Ap 7.373222 106Ap 7.389164 66App 7.436645 107Ap 7.460595 67App 7.539602 108Ap 7.588717 109Ap 7.741749 110Ap 7.928931 68App 7.933983 111Ap 8.015358 112Ap 8.082369 69App 8.884932 113Ap 8.911184 114Ap 15.870160 115Ap 16.967319 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12667537297199 => Energetics <= Nuclear Repulsion Energy = 36.5510107033922793 One-Electron Energy = -282.4524944140183607 Two-Electron Energy = 93.7748083376540933 Total Energy = -152.1266753729719881 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: -0.0688 Y: -1.0692 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0307 Y: -0.0007 Z: 0.0000 Dipole Moment: [e a0] X: -0.0381 Y: -1.0699 Z: 0.0000 Total: 1.0706 Dipole Moment: [D] X: -0.0970 Y: -2.7195 Z: 0.0000 Total: 2.7212 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:10:50 2019 Module time: user time = 63.79 seconds = 1.06 minutes system time = 2.83 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3212.04 seconds = 53.53 minutes system time = 176.57 seconds = 2.94 minutes total time = 259 seconds = 4.32 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.069810492978 0.539322408345 0.000000000000 1.007825032070 O -0.062371720566 -1.422472172073 0.000000000000 15.994914619560 H 0.406049348959 -1.773053305630 -0.760178410000 1.007825032070 H 0.406049348959 -1.773053305630 0.760178410000 1.007825032070 Nuclear repulsion = 36.551010703392279 Reference energy = -152.126675372971988 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.085E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.464E-04 CGR 5 0 1 1.591E-04 CGR 6 0 1 5.426E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.730E-06 CGR 9 1 0 4.510E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266753729719881 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317007908982176 [Eh] Opposite-Spin Energy = -0.4077215759843406 [Eh] Correlation Energy = -0.5394223668825582 [Eh] Total Energy = -152.6660977398545356 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002636327392 [Eh] SCS Opposite-Spin Energy = -0.4892658911812087 [Eh] SCS Correlation Energy = -0.5331661548139479 [Eh] SCS Total Energy = -152.6598415277859431 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003054853497 -0.002276005667 -0.000000000001 2 0.002491895963 -0.000914538109 0.000000000000 3 0.000541197820 0.003429639030 -0.000000000000 4 0.003157071852 -0.002535310064 -0.000000000010 5 -0.001567656062 0.001148107402 0.002081698763 6 -0.001567656076 0.001148107408 -0.002081698751 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:03 2019 Module time: user time = 203.64 seconds = 3.39 minutes system time = 12.93 seconds = 0.22 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3351.89 seconds = 55.86 minutes system time = 186.67 seconds = 3.11 minutes total time = 272 seconds = 4.53 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 10 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.067899047821 0.538973717568 0.000000000000 1.007825032070 O -0.062723120233 -1.422781402014 0.000000000000 15.994914619560 H 0.407882110242 -1.770425108457 -0.760178410000 1.007825032070 H 0.407882110242 -1.770425108457 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.29727 B = 0.21242 C = 0.21236 [cm^-1] Rotational constants: A = 218766.70547 B = 6368.04328 C = 6366.48341 [MHz] Nuclear repulsion = 36.551430891376548 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2844252618E-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 0: -151.93455368805712 -1.51935e+02 7.39532e-02 @DF-RHF iter 1: -152.06585432577464 -1.31301e-01 1.09152e-02 @DF-RHF iter 2: -152.11114148242257 -4.52872e-02 6.17465e-03 DIIS @DF-RHF iter 3: -152.12597622614598 -1.48347e-02 8.98193e-04 DIIS @DF-RHF iter 4: -152.12658748239039 -6.11256e-04 2.28757e-04 DIIS @DF-RHF iter 5: -152.12666869871745 -8.12163e-05 7.15108e-05 DIIS @DF-RHF iter 6: -152.12667637294206 -7.67422e-06 2.40073e-05 DIIS @DF-RHF iter 7: -152.12667691946871 -5.46527e-07 7.79029e-06 DIIS @DF-RHF iter 8: -152.12667699696976 -7.75011e-08 1.31760e-06 DIIS @DF-RHF iter 9: -152.12667700037596 -3.40620e-09 2.79150e-07 DIIS @DF-RHF iter 10: -152.12667700051691 -1.40943e-10 7.00984e-08 DIIS @DF-RHF iter 11: -152.12667700052475 -7.84439e-12 1.04091e-08 DIIS @DF-RHF iter 12: -152.12667700052501 -2.55795e-13 2.00464e-09 DIIS @DF-RHF iter 13: -152.12667700052501 0.00000e+00 4.37259e-10 DIIS @DF-RHF iter 14: -152.12667700052504 -2.84217e-14 1.44860e-10 DIIS @DF-RHF iter 15: -152.12667700052540 -3.69482e-13 2.69199e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591608 2Ap -20.535989 3Ap -1.379445 4Ap -1.322468 1App -0.742385 5Ap -0.694952 6Ap -0.613617 7Ap -0.558539 8Ap -0.531171 2App -0.481501 Virtual: 9Ap 0.022964 3App 0.045573 10Ap 0.046719 11Ap 0.076213 12Ap 0.121660 13Ap 0.142576 14Ap 0.164054 4App 0.169290 5App 0.177445 15Ap 0.186618 16Ap 0.214946 6App 0.219463 17Ap 0.235335 18Ap 0.243568 7App 0.269865 19Ap 0.271844 20Ap 0.299437 8App 0.312935 9App 0.367564 21Ap 0.370172 22Ap 0.371941 10App 0.411709 23Ap 0.413457 24Ap 0.440802 25Ap 0.442774 11App 0.456977 26Ap 0.484918 27Ap 0.580580 12App 0.593360 28Ap 0.611829 29Ap 0.672161 13App 0.707246 30Ap 0.718557 31Ap 0.730736 14App 0.753915 15App 0.776307 32Ap 0.783900 33Ap 0.793193 34Ap 0.827769 16App 0.830955 35Ap 0.859316 36Ap 0.892066 17App 0.904938 37Ap 0.931515 18App 0.944746 38Ap 0.961539 19App 0.966313 39Ap 0.972345 40Ap 0.986941 41Ap 1.000115 20App 1.017584 42Ap 1.023633 21App 1.034487 43Ap 1.053259 22App 1.070281 23App 1.125762 44Ap 1.152457 45Ap 1.184047 24App 1.186397 25App 1.228909 46Ap 1.237633 47Ap 1.242073 48Ap 1.292240 26App 1.307784 49Ap 1.376403 50Ap 1.438564 27App 1.481509 51Ap 1.502798 28App 1.562308 52Ap 1.575940 29App 1.638144 53Ap 1.650569 30App 1.708386 54Ap 1.726499 55Ap 1.815918 31App 1.828298 56Ap 1.947244 57Ap 1.997653 32App 2.056927 58Ap 2.086323 59Ap 2.137037 60Ap 2.259191 33App 2.310647 34App 2.316529 61Ap 2.324405 62Ap 2.418590 35App 2.442885 63Ap 2.455863 64Ap 2.476370 65Ap 2.487876 66Ap 2.503717 36App 2.504326 37App 2.562935 67Ap 2.609610 68Ap 2.665446 38App 2.690881 69Ap 2.752609 39App 2.753434 70Ap 2.778245 71Ap 2.823145 40App 2.857945 41App 2.909435 72Ap 2.929218 73Ap 2.982700 42App 3.009805 74Ap 3.015983 75Ap 3.748106 43App 3.774453 76Ap 3.789579 44App 4.030111 77Ap 4.076070 45App 4.087337 78Ap 4.192367 79Ap 4.234377 46App 4.240941 80Ap 4.258762 47App 4.279139 81Ap 4.308840 48App 4.341320 82Ap 4.411162 49App 4.417575 50App 4.474537 83Ap 4.481207 51App 4.481976 84Ap 4.493557 85Ap 4.550876 52App 4.608146 86Ap 4.734970 87Ap 4.749111 88Ap 4.847098 53App 4.887997 89Ap 5.032351 54App 5.111931 55App 5.173492 90Ap 5.179146 56App 5.238878 57App 5.285447 91Ap 5.322886 92Ap 5.357118 93Ap 5.434029 58App 5.593632 94Ap 5.644667 95Ap 5.742762 96Ap 5.769420 97Ap 6.232724 98Ap 6.371937 59App 6.516106 99Ap 6.569805 60App 6.789644 100Ap 6.793548 101Ap 6.920733 102Ap 6.992201 61App 7.164578 103Ap 7.172643 62App 7.286859 63App 7.309417 64App 7.314053 104Ap 7.335010 65App 7.357308 105Ap 7.372262 106Ap 7.389009 66App 7.436064 107Ap 7.460197 67App 7.539802 108Ap 7.589013 109Ap 7.742411 110Ap 7.929273 68App 7.934782 111Ap 8.014339 112Ap 8.083001 69App 8.886230 113Ap 8.910170 114Ap 15.868984 115Ap 16.970196 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12667700052540 => Energetics <= Nuclear Repulsion Energy = 36.5514308913765475 One-Electron Energy = -282.4528680528094924 Two-Electron Energy = 93.7747601609075474 Total Energy = -152.1266770005253761 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: -0.0636 Y: -1.0646 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0291 Y: -0.0018 Z: 0.0000 Dipole Moment: [e a0] X: -0.0345 Y: -1.0664 Z: 0.0000 Total: 1.0669 Dipole Moment: [D] X: -0.0876 Y: -2.7105 Z: 0.0000 Total: 2.7119 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:08 2019 Module time: user time = 64.66 seconds = 1.08 minutes system time = 2.56 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3417.00 seconds = 56.95 minutes system time = 189.25 seconds = 3.15 minutes total time = 277 seconds = 4.62 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.067899047821 0.538973717568 0.000000000000 1.007825032070 O -0.062723120233 -1.422781402014 0.000000000000 15.994914619560 H 0.407882110242 -1.770425108457 -0.760178410000 1.007825032070 H 0.407882110242 -1.770425108457 0.760178410000 1.007825032070 Nuclear repulsion = 36.551430891376548 Reference energy = -152.126677000525405 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.604E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.595E-04 CGR 6 0 1 5.435E-05 CGR 7 0 1 1.332E-05 CGR 8 0 1 1.718E-06 CGR 9 1 0 4.483E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266770005254045 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006018529834 [Eh] Opposite-Spin Energy = -0.4077200303047235 [Eh] Correlation Energy = -0.5394206321577069 [Eh] Total Energy = -152.6660976326831189 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002006176611 [Eh] SCS Opposite-Spin Energy = -0.4892640363656682 [Eh] SCS Correlation Energy = -0.5331642369833293 [Eh] SCS Total Energy = -152.6598412375087435 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003246516175 -0.002311702944 -0.000000000012 2 0.002499893867 -0.000725480536 0.000000000005 3 0.000752547975 0.003280843651 0.000000000005 4 0.003149940972 -0.002569883172 -0.000000000277 5 -0.001577933360 0.001163111541 0.002085637721 6 -0.001577933280 0.001163111460 -0.002085637443 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:20 2019 Module time: user time = 205.55 seconds = 3.43 minutes system time = 9.04 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3557.89 seconds = 59.30 minutes system time = 195.73 seconds = 3.26 minutes total time = 289 seconds = 4.82 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 11 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.536590142367 0.000000000000 1.007825032070 O -0.062537746798 -1.422470642563 0.000000000000 15.994914619560 H 0.406888966063 -1.771699309856 -0.760178410000 1.007825032070 H 0.406888966063 -1.771699309856 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30319 B = 0.21244 C = 0.21238 [cm^-1] Rotational constants: A = 218943.99652 B = 6368.80563 C = 6367.09532 [MHz] Nuclear repulsion = 36.543369406185157 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2950544877E-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 0: -151.93249149042239 -1.51932e+02 9.40370e-02 @DF-RHF iter 1: -152.06568813489275 -1.33197e-01 8.83235e-03 @DF-RHF iter 2: -152.11100552137231 -4.53174e-02 6.35532e-03 DIIS @DF-RHF iter 3: -152.12586985936269 -1.48643e-02 8.82017e-04 DIIS @DF-RHF iter 4: -152.12648401593609 -6.14157e-04 1.96671e-04 DIIS @DF-RHF iter 5: -152.12656580712965 -8.17912e-05 7.00113e-05 DIIS @DF-RHF iter 6: -152.12657352366892 -7.71654e-06 2.75248e-05 DIIS @DF-RHF iter 7: -152.12657410662186 -5.82953e-07 6.27304e-06 DIIS @DF-RHF iter 8: -152.12657418532982 -7.87080e-08 1.13006e-06 DIIS @DF-RHF iter 9: -152.12657418875077 -3.42095e-09 2.79817e-07 DIIS @DF-RHF iter 10: -152.12657418889233 -1.41569e-10 6.66756e-08 DIIS @DF-RHF iter 11: -152.12657418890026 -7.92966e-12 1.12862e-08 DIIS @DF-RHF iter 12: -152.12657418890018 8.52651e-14 1.94090e-09 DIIS @DF-RHF iter 13: -152.12657418890055 -3.69482e-13 4.63763e-10 DIIS @DF-RHF iter 14: -152.12657418890029 2.55795e-13 1.72247e-10 DIIS @DF-RHF iter 15: -152.12657418890049 -1.98952e-13 1.83222e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591747 2Ap -20.536040 3Ap -1.379589 4Ap -1.321741 1App -0.742524 5Ap -0.694230 6Ap -0.613734 7Ap -0.558337 8Ap -0.531139 2App -0.481259 Virtual: 9Ap 0.022924 3App 0.045549 10Ap 0.046747 11Ap 0.076249 12Ap 0.121651 13Ap 0.142528 14Ap 0.164029 4App 0.169332 5App 0.177442 15Ap 0.186685 16Ap 0.214910 6App 0.219513 17Ap 0.235372 18Ap 0.243598 7App 0.269819 19Ap 0.271877 20Ap 0.299467 8App 0.312935 9App 0.367558 21Ap 0.370032 22Ap 0.371892 10App 0.411706 23Ap 0.413314 24Ap 0.440842 25Ap 0.442665 11App 0.456884 26Ap 0.484846 27Ap 0.580631 12App 0.593394 28Ap 0.611365 29Ap 0.672222 13App 0.707144 30Ap 0.718547 31Ap 0.730825 14App 0.754057 15App 0.776486 32Ap 0.783690 33Ap 0.793023 34Ap 0.827706 16App 0.830856 35Ap 0.859346 36Ap 0.891910 17App 0.904897 37Ap 0.931795 18App 0.944726 38Ap 0.961694 19App 0.966429 39Ap 0.972210 40Ap 0.986669 41Ap 1.000180 20App 1.017629 42Ap 1.023448 21App 1.034507 43Ap 1.053463 22App 1.070225 23App 1.125963 44Ap 1.152389 45Ap 1.183972 24App 1.186272 25App 1.228605 46Ap 1.237749 47Ap 1.242155 48Ap 1.292383 26App 1.308586 49Ap 1.377274 50Ap 1.437923 27App 1.481279 51Ap 1.502626 28App 1.562431 52Ap 1.576267 29App 1.638465 53Ap 1.650175 30App 1.707666 54Ap 1.726417 55Ap 1.816282 31App 1.828455 56Ap 1.947281 57Ap 1.997373 32App 2.056462 58Ap 2.085681 59Ap 2.137278 60Ap 2.259127 33App 2.310928 34App 2.316597 61Ap 2.323894 62Ap 2.418605 35App 2.443058 63Ap 2.455705 64Ap 2.476145 65Ap 2.488619 36App 2.504201 66Ap 2.504390 37App 2.561927 67Ap 2.609865 68Ap 2.664248 38App 2.690707 69Ap 2.752520 39App 2.753681 70Ap 2.780135 71Ap 2.822328 40App 2.857682 41App 2.909990 72Ap 2.929165 73Ap 2.982921 42App 3.010351 74Ap 3.015408 75Ap 3.748024 43App 3.773417 76Ap 3.789535 44App 4.030253 77Ap 4.075555 45App 4.086899 78Ap 4.191884 79Ap 4.232971 46App 4.240862 80Ap 4.257916 47App 4.277459 81Ap 4.308247 48App 4.340510 82Ap 4.411045 49App 4.416987 50App 4.473320 83Ap 4.481081 51App 4.481917 84Ap 4.493599 85Ap 4.550857 52App 4.608690 86Ap 4.734562 87Ap 4.749250 88Ap 4.846433 53App 4.887996 89Ap 5.030029 54App 5.109571 55App 5.172934 90Ap 5.176601 56App 5.238505 57App 5.285469 91Ap 5.322019 92Ap 5.356279 93Ap 5.431542 58App 5.590428 94Ap 5.642509 95Ap 5.740033 96Ap 5.768999 97Ap 6.231235 98Ap 6.372568 59App 6.516087 99Ap 6.570362 60App 6.789372 100Ap 6.794998 101Ap 6.919235 102Ap 6.991543 61App 7.162944 103Ap 7.172460 62App 7.286753 63App 7.309131 64App 7.313956 104Ap 7.333551 65App 7.356840 105Ap 7.372514 106Ap 7.388738 66App 7.433399 107Ap 7.458851 67App 7.541083 108Ap 7.589029 109Ap 7.738879 110Ap 7.928930 68App 7.934262 111Ap 8.009630 112Ap 8.082522 69App 8.885641 113Ap 8.905397 114Ap 15.857105 115Ap 16.934930 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12657418890049 => Energetics <= Nuclear Repulsion Energy = 36.5433694061851568 One-Electron Energy = -282.4392114904768505 Two-Electron Energy = 93.7692678953912093 Total Energy = -152.1265741889004914 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: -0.0664 Y: -1.0692 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0303 Y: -0.0021 Z: 0.0000 Dipole Moment: [e a0] X: -0.0361 Y: -1.0713 Z: 0.0000 Total: 1.0719 Dipole Moment: [D] X: -0.0918 Y: -2.7230 Z: 0.0000 Total: 2.7245 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:25 2019 Module time: user time = 62.90 seconds = 1.05 minutes system time = 2.44 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3621.27 seconds = 60.35 minutes system time = 198.21 seconds = 3.30 minutes total time = 294 seconds = 4.90 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.536590142367 0.000000000000 1.007825032070 O -0.062537746798 -1.422470642563 0.000000000000 15.994914619560 H 0.406888966063 -1.771699309856 -0.760178410000 1.007825032070 H 0.406888966063 -1.771699309856 0.760178410000 1.007825032070 Nuclear repulsion = 36.543369406185164 Reference energy = -152.126574188900491 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.604E-02 CGR 2 0 1 2.088E-02 CGR 3 0 1 3.358E-03 CGR 4 0 1 5.479E-04 CGR 5 0 1 1.615E-04 CGR 6 0 1 5.921E-05 CGR 7 0 1 1.341E-05 CGR 8 0 1 1.718E-06 CGR 9 1 0 4.488E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1265741889004914 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317332239792396 [Eh] Opposite-Spin Energy = -0.4078007496323737 [Eh] Correlation Energy = -0.5395339736116133 [Eh] Total Energy = -152.6661081625121028 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439110746597465 [Eh] SCS Opposite-Spin Energy = -0.4893608995588484 [Eh] SCS Correlation Energy = -0.5332719742185950 [Eh] SCS Total Energy = -152.6598461631190844 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002962930616 0.000077870251 -0.000000000027 2 0.002554894264 -0.000739326718 0.000000000010 3 0.000401707662 0.000909193688 0.000000000013 4 0.003155257853 -0.002557919644 -0.000000000528 5 -0.001574464660 0.001155091285 0.002096142483 6 -0.001574464503 0.001155091140 -0.002096141952 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:38 2019 Module time: user time = 203.88 seconds = 3.40 minutes system time = 8.91 seconds = 0.15 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3762.25 seconds = 62.70 minutes system time = 204.68 seconds = 3.41 minutes total time = 307 seconds = 5.12 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 12 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.541705983546 0.000000000000 1.007825032070 O -0.062557094001 -1.422782931524 0.000000000000 15.994914619560 H 0.407042493139 -1.771779104231 -0.760178410000 1.007825032070 H 0.407042493139 -1.771779104231 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30227 B = 0.21239 C = 0.21233 [cm^-1] Rotational constants: A = 218916.43700 B = 6367.15012 C = 6365.46400 [MHz] Nuclear repulsion = 36.559178789883276 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2723497817E-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 0: -152.02901927278586 -1.52029e+02 8.25625e-02 @DF-RHF iter 1: -152.05978767535530 -3.07684e-02 1.10464e-02 @DF-RHF iter 2: -152.11049072203355 -5.07030e-02 7.71601e-03 DIIS @DF-RHF iter 3: -152.12559625409705 -1.51055e-02 1.10157e-03 DIIS @DF-RHF iter 4: -152.12660322227941 -1.00697e-03 2.66781e-04 DIIS @DF-RHF iter 5: -152.12675218370362 -1.48961e-04 1.06772e-04 DIIS @DF-RHF iter 6: -152.12676573859275 -1.35549e-05 3.19933e-05 DIIS @DF-RHF iter 7: -152.12676660816462 -8.69572e-07 9.61647e-06 DIIS @DF-RHF iter 8: -152.12676672741466 -1.19250e-07 2.08067e-06 DIIS @DF-RHF iter 9: -152.12676673299535 -5.58069e-09 4.81828e-07 DIIS @DF-RHF iter 10: -152.12676673328676 -2.91408e-10 1.11464e-07 DIIS @DF-RHF iter 11: -152.12676673330728 -2.05205e-11 1.79192e-08 DIIS @DF-RHF iter 12: -152.12676673330770 -4.26326e-13 3.64096e-09 DIIS @DF-RHF iter 13: -152.12676673330819 -4.83169e-13 6.70172e-10 DIIS @DF-RHF iter 14: -152.12676673330830 -1.13687e-13 1.56976e-10 DIIS @DF-RHF iter 15: -152.12676673330816 1.42109e-13 3.32423e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591432 2Ap -20.535927 3Ap -1.379261 4Ap -1.323244 1App -0.742215 5Ap -0.695464 6Ap -0.613478 7Ap -0.558771 8Ap -0.531269 2App -0.481724 Virtual: 9Ap 0.022988 3App 0.045587 10Ap 0.046696 11Ap 0.076217 12Ap 0.121707 13Ap 0.142595 14Ap 0.164048 4App 0.169239 5App 0.177460 15Ap 0.186615 16Ap 0.214951 6App 0.219596 17Ap 0.235372 18Ap 0.243588 7App 0.269824 19Ap 0.271861 20Ap 0.299440 8App 0.312874 9App 0.367630 21Ap 0.370218 22Ap 0.371927 10App 0.411651 23Ap 0.413760 24Ap 0.440819 25Ap 0.442832 11App 0.457041 26Ap 0.485021 27Ap 0.580555 12App 0.593455 28Ap 0.612103 29Ap 0.672343 13App 0.707290 30Ap 0.718724 31Ap 0.730832 14App 0.753870 15App 0.776211 32Ap 0.783893 33Ap 0.793154 34Ap 0.827825 16App 0.831109 35Ap 0.859531 36Ap 0.892365 17App 0.904906 37Ap 0.931272 18App 0.944705 38Ap 0.961505 19App 0.966190 39Ap 0.972535 40Ap 0.987003 41Ap 1.000150 20App 1.017338 42Ap 1.023687 21App 1.034375 43Ap 1.053187 22App 1.070073 23App 1.125812 44Ap 1.152431 45Ap 1.184016 24App 1.186498 25App 1.228628 46Ap 1.237476 47Ap 1.242030 48Ap 1.292493 26App 1.308632 49Ap 1.375411 50Ap 1.439300 27App 1.480916 51Ap 1.502211 28App 1.562089 52Ap 1.576225 29App 1.638314 53Ap 1.650628 30App 1.709485 54Ap 1.726816 55Ap 1.815927 31App 1.828554 56Ap 1.948425 57Ap 1.997531 32App 2.056386 58Ap 2.086008 59Ap 2.136829 60Ap 2.259044 33App 2.310608 34App 2.316399 61Ap 2.324445 62Ap 2.418939 35App 2.443251 63Ap 2.455816 64Ap 2.476321 65Ap 2.487521 66Ap 2.503303 36App 2.504512 37App 2.562637 67Ap 2.609913 68Ap 2.666263 38App 2.691171 69Ap 2.752698 39App 2.752743 70Ap 2.776633 71Ap 2.824823 40App 2.857901 41App 2.909728 72Ap 2.929333 73Ap 2.981499 42App 3.009559 74Ap 3.016220 75Ap 3.748248 43App 3.772988 76Ap 3.789714 44App 4.030265 77Ap 4.077659 45App 4.088729 78Ap 4.192225 79Ap 4.234544 46App 4.241217 80Ap 4.259901 47App 4.279435 81Ap 4.309327 48App 4.340877 82Ap 4.410990 49App 4.418150 50App 4.475742 83Ap 4.480558 51App 4.482481 84Ap 4.493694 85Ap 4.551050 52App 4.609021 86Ap 4.736273 87Ap 4.749601 88Ap 4.847975 53App 4.888151 89Ap 5.034522 54App 5.113531 55App 5.173127 90Ap 5.183300 56App 5.239083 57App 5.285876 91Ap 5.323463 92Ap 5.357077 93Ap 5.437701 58App 5.598042 94Ap 5.645043 95Ap 5.743906 96Ap 5.769510 97Ap 6.234373 98Ap 6.372361 59App 6.516287 99Ap 6.568880 60App 6.790149 100Ap 6.794571 101Ap 6.921079 102Ap 6.994853 61App 7.166023 103Ap 7.172608 62App 7.287444 63App 7.309804 64App 7.314109 104Ap 7.335047 65App 7.357561 105Ap 7.372986 106Ap 7.389396 66App 7.439442 107Ap 7.462018 67App 7.538308 108Ap 7.588711 109Ap 7.745342 110Ap 7.929278 68App 7.934506 111Ap 8.020253 112Ap 8.082848 69App 8.885539 113Ap 8.915923 114Ap 15.881408 115Ap 17.003961 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12676673330816 => Energetics <= Nuclear Repulsion Energy = 36.5591787898832763 One-Electron Energy = -282.4663204612944583 Two-Electron Energy = 93.7803749381030229 Total Energy = -152.1267667333081590 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: -0.0661 Y: -1.0646 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0296 Y: -0.0004 Z: 0.0000 Dipole Moment: [e a0] X: -0.0365 Y: -1.0651 Z: 0.0000 Total: 1.0657 Dipole Moment: [D] X: -0.0928 Y: -2.7071 Z: 0.0000 Total: 2.7087 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:42 2019 Module time: user time = 64.90 seconds = 1.08 minutes system time = 2.55 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3827.58 seconds = 63.79 minutes system time = 207.27 seconds = 3.45 minutes total time = 311 seconds = 5.18 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.541705983546 0.000000000000 1.007825032070 O -0.062557094001 -1.422782931524 0.000000000000 15.994914619560 H 0.407042493139 -1.771779104231 -0.760178410000 1.007825032070 H 0.407042493139 -1.771779104231 0.760178410000 1.007825032070 Nuclear repulsion = 36.559178789883276 Reference energy = -152.126766733308159 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.084E-02 CGR 3 0 1 3.346E-03 CGR 4 0 1 5.450E-04 CGR 5 0 1 1.573E-04 CGR 6 0 1 4.867E-05 CGR 7 0 1 1.320E-05 CGR 8 0 1 1.730E-06 CGR 9 1 0 4.505E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1267667333081590 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316681231736767 [Eh] Opposite-Spin Energy = -0.4076406643533397 [Eh] Correlation Energy = -0.5393087875270164 [Eh] Total Energy = -152.6660755208351645 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438893743912256 [Eh] SCS Opposite-Spin Energy = -0.4891687972240076 [Eh] SCS Correlation Energy = -0.5330581716152332 [Eh] SCS Total Energy = -152.6598249049233971 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003345392623 -0.004709418049 0.000000000014 2 0.002436799696 -0.000901142764 -0.000000000005 3 0.000898995246 0.005845974594 -0.000000000008 4 0.003155804397 -0.002550391537 0.000000000143 5 -0.001573103339 0.001157488860 0.002073517084 6 -0.001573103377 0.001157488896 -0.002073517228 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:11:55 2019 Module time: user time = 201.25 seconds = 3.35 minutes system time = 8.77 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3963.93 seconds = 66.07 minutes system time = 213.49 seconds = 3.56 minutes total time = 324 seconds = 5.40 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 13 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062725025069 -1.422494726853 0.000000000000 15.994914619560 H 0.408375087097 -1.772787152572 -0.760178410000 1.007825032070 H 0.408375087097 -1.772787152572 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.29428 B = 0.21240 C = 0.21235 [cm^-1] Rotational constants: A = 218677.09482 B = 6367.64540 C = 6366.16164 [MHz] Nuclear repulsion = 36.539669056293235 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2854888877E-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 0: -152.02507444158098 -1.52025e+02 5.35267e-02 @DF-RHF iter 1: -152.05961352670153 -3.45391e-02 9.45345e-03 @DF-RHF iter 2: -152.11028835502961 -5.06748e-02 6.45562e-03 DIIS @DF-RHF iter 3: -152.12540360421852 -1.51152e-02 8.73159e-04 DIIS @DF-RHF iter 4: -152.12641336514039 -1.00976e-03 2.63670e-04 DIIS @DF-RHF iter 5: -152.12656328135191 -1.49916e-04 7.58088e-05 DIIS @DF-RHF iter 6: -152.12657695454695 -1.36732e-05 2.90684e-05 DIIS @DF-RHF iter 7: -152.12657783773480 -8.83188e-07 9.66106e-06 DIIS @DF-RHF iter 8: -152.12657795860872 -1.20874e-07 1.53301e-06 DIIS @DF-RHF iter 9: -152.12657796428101 -5.67229e-09 4.00622e-07 DIIS @DF-RHF iter 10: -152.12657796457859 -2.97575e-10 1.08900e-07 DIIS @DF-RHF iter 11: -152.12657796459999 -2.14015e-11 1.49480e-08 DIIS @DF-RHF iter 12: -152.12657796460002 -2.84217e-14 3.66500e-09 DIIS @DF-RHF iter 13: -152.12657796460016 -1.42109e-13 6.74423e-10 DIIS @DF-RHF iter 14: -152.12657796460027 -1.13687e-13 1.91295e-10 DIIS @DF-RHF iter 15: -152.12657796460016 1.13687e-13 3.78591e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591863 2Ap -20.535963 3Ap -1.378933 4Ap -1.322464 1App -0.741336 5Ap -0.694827 6Ap -0.613712 7Ap -0.558535 8Ap -0.531155 2App -0.481470 Virtual: 9Ap 0.022923 3App 0.045573 10Ap 0.046724 11Ap 0.076235 12Ap 0.121669 13Ap 0.142493 14Ap 0.164044 4App 0.169292 5App 0.177473 15Ap 0.186661 16Ap 0.214955 6App 0.219428 17Ap 0.235381 18Ap 0.243520 7App 0.269793 19Ap 0.271797 20Ap 0.299445 8App 0.312916 9App 0.367597 21Ap 0.370035 22Ap 0.371858 10App 0.411644 23Ap 0.413450 24Ap 0.440894 25Ap 0.442635 11App 0.456681 26Ap 0.484950 27Ap 0.580607 12App 0.593282 28Ap 0.611793 29Ap 0.672110 13App 0.707377 30Ap 0.718729 31Ap 0.730901 14App 0.753977 15App 0.776356 32Ap 0.783667 33Ap 0.792843 34Ap 0.827545 16App 0.830921 35Ap 0.859302 36Ap 0.892110 17App 0.904840 37Ap 0.931416 18App 0.944643 38Ap 0.961601 19App 0.966294 39Ap 0.972535 40Ap 0.986795 41Ap 1.000130 20App 1.017248 42Ap 1.023233 21App 1.034192 43Ap 1.053294 22App 1.070030 23App 1.125566 44Ap 1.152212 45Ap 1.183793 24App 1.186273 25App 1.228932 46Ap 1.237512 47Ap 1.241866 48Ap 1.292240 26App 1.308343 49Ap 1.376545 50Ap 1.438461 27App 1.481020 51Ap 1.502004 28App 1.562244 52Ap 1.575600 29App 1.638119 53Ap 1.650125 30App 1.708580 54Ap 1.726387 55Ap 1.816617 31App 1.828644 56Ap 1.947896 57Ap 1.997548 32App 2.055103 58Ap 2.085617 59Ap 2.136554 60Ap 2.259243 33App 2.310526 34App 2.316501 61Ap 2.323990 62Ap 2.418466 35App 2.443225 63Ap 2.455865 64Ap 2.476361 65Ap 2.488290 66Ap 2.503906 36App 2.504322 37App 2.561935 67Ap 2.609955 68Ap 2.665771 38App 2.690827 69Ap 2.751815 39App 2.753053 70Ap 2.778456 71Ap 2.823441 40App 2.856893 41App 2.909656 72Ap 2.929334 73Ap 2.982130 42App 3.009944 74Ap 3.015918 75Ap 3.747981 43App 3.771448 76Ap 3.786834 44App 4.029685 77Ap 4.076600 45App 4.087731 78Ap 4.189421 79Ap 4.233765 46App 4.240381 80Ap 4.257840 47App 4.277987 81Ap 4.307986 48App 4.340675 82Ap 4.410170 49App 4.417602 50App 4.474494 83Ap 4.480315 51App 4.482445 84Ap 4.491869 85Ap 4.550426 52App 4.606774 86Ap 4.735528 87Ap 4.748639 88Ap 4.846982 53App 4.888039 89Ap 5.031966 54App 5.109695 55App 5.169834 90Ap 5.179745 56App 5.237770 57App 5.282615 91Ap 5.319067 92Ap 5.355923 93Ap 5.434357 58App 5.593980 94Ap 5.640660 95Ap 5.740772 96Ap 5.767471 97Ap 6.232955 98Ap 6.372546 59App 6.515727 99Ap 6.569610 60App 6.789804 100Ap 6.794535 101Ap 6.920092 102Ap 6.993022 61App 7.163907 103Ap 7.170262 62App 7.285727 63App 7.307862 64App 7.310720 104Ap 7.334393 65App 7.356816 105Ap 7.373443 106Ap 7.389016 66App 7.435071 107Ap 7.460097 67App 7.539440 108Ap 7.585837 109Ap 7.741869 110Ap 7.924759 68App 7.932291 111Ap 8.014836 112Ap 8.082556 69App 8.880418 113Ap 8.910642 114Ap 15.842542 115Ap 16.959209 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12657796460016 => Energetics <= Nuclear Repulsion Energy = 36.5396690562932349 One-Electron Energy = -282.4319783604414624 Two-Electron Energy = 93.7657313395480685 Total Energy = -152.1265779646001590 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: -0.0636 Y: -1.0689 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0287 Y: -0.0004 Z: 0.0000 Dipole Moment: [e a0] X: -0.0349 Y: -1.0693 Z: 0.0000 Total: 1.0698 Dipole Moment: [D] X: -0.0887 Y: -2.7178 Z: 0.0000 Total: 2.7192 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:00 2019 Module time: user time = 68.02 seconds = 1.13 minutes system time = 2.88 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 4032.39 seconds = 67.21 minutes system time = 216.40 seconds = 3.61 minutes total time = 329 seconds = 5.48 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062725025069 -1.422494726853 0.000000000000 15.994914619560 H 0.408375087097 -1.772787152572 -0.760178410000 1.007825032070 H 0.408375087097 -1.772787152572 0.760178410000 1.007825032070 Nuclear repulsion = 36.539669056293235 Reference energy = -152.126577964600159 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.610E-02 CGR 2 0 1 2.089E-02 CGR 3 0 1 3.356E-03 CGR 4 0 1 5.456E-04 CGR 5 0 1 1.570E-04 CGR 6 0 1 4.753E-05 CGR 7 0 1 1.324E-05 CGR 8 0 1 1.730E-06 CGR 9 1 0 4.491E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1265779646001590 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317268860274377 [Eh] Opposite-Spin Energy = -0.4078044200912043 [Eh] Correlation Energy = -0.5395313061186420 [Eh] Total Energy = -152.6661092707188061 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439089620091459 [Eh] SCS Opposite-Spin Energy = -0.4893653041094451 [Eh] SCS Correlation Energy = -0.5332742661185910 [Eh] SCS Total Energy = -152.6598522307187409 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003148361951 -0.002297049806 -0.000000000006 2 0.002495496064 -0.000820497706 0.000000000002 3 0.000640136340 0.003356509551 0.000000000003 4 0.001796400879 -0.001521128701 -0.000000000235 5 -0.000891835709 0.000641083367 0.001312714399 6 -0.000891835623 0.000641083296 -0.001312714164 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:13 2019 Module time: user time = 206.33 seconds = 3.44 minutes system time = 9.88 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 4170.70 seconds = 69.51 minutes system time = 223.40 seconds = 3.72 minutes total time = 342 seconds = 5.70 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 14 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062369815730 -1.422758847234 0.000000000000 15.994914619560 H 0.405556372105 -1.770691261515 -0.760178410000 1.007825032070 H 0.405556372105 -1.770691261515 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.31116 B = 0.21242 C = 0.21236 [cm^-1] Rotational constants: A = 219183.07875 B = 6368.31017 C = 6366.39819 [MHz] Nuclear repulsion = 36.562813864307735 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2819246381E-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 0: -152.06539484159561 -1.52065e+02 8.61703e-02 @DF-RHF iter 1: -152.05608006818858 9.31477e-03 1.15800e-02 @DF-RHF iter 2: -152.10992903154084 -5.38490e-02 9.05746e-03 DIIS @DF-RHF iter 3: -152.12547066535694 -1.55416e-02 1.18035e-03 DIIS @DF-RHF iter 4: -152.12659036595764 -1.11970e-03 3.25044e-04 DIIS @DF-RHF iter 5: -152.12675300439059 -1.62638e-04 9.08916e-05 DIIS @DF-RHF iter 6: -152.12676698468468 -1.39803e-05 3.66272e-05 DIIS @DF-RHF iter 7: -152.12676796640895 -9.81724e-07 1.12457e-05 DIIS @DF-RHF iter 8: -152.12676809677453 -1.30366e-07 2.32683e-06 DIIS @DF-RHF iter 9: -152.12676810333019 -6.55567e-09 5.31741e-07 DIIS @DF-RHF iter 10: -152.12676810366958 -3.39384e-10 1.32855e-07 DIIS @DF-RHF iter 11: -152.12676810369103 -2.14584e-11 2.31125e-08 DIIS @DF-RHF iter 12: -152.12676810369115 -1.13687e-13 3.55914e-09 DIIS @DF-RHF iter 13: -152.12676810369146 -3.12639e-13 7.99372e-10 DIIS @DF-RHF iter 14: -152.12676810369166 -1.98952e-13 2.33889e-10 DIIS @DF-RHF iter 15: -152.12676810369163 2.84217e-14 5.49232e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591314 2Ap -20.536007 3Ap -1.379915 4Ap -1.322516 1App -0.743403 5Ap -0.694863 6Ap -0.613498 7Ap -0.558568 8Ap -0.531260 2App -0.481514 Virtual: 9Ap 0.022990 3App 0.045564 10Ap 0.046719 11Ap 0.076231 12Ap 0.121690 13Ap 0.142630 14Ap 0.164033 4App 0.169280 5App 0.177428 15Ap 0.186639 16Ap 0.214906 6App 0.219680 17Ap 0.235363 18Ap 0.243667 7App 0.269850 19Ap 0.271941 20Ap 0.299462 8App 0.312893 9App 0.367591 21Ap 0.370214 22Ap 0.371964 10App 0.411713 23Ap 0.413623 24Ap 0.440766 25Ap 0.442863 11App 0.457241 26Ap 0.484916 27Ap 0.580585 12App 0.593569 28Ap 0.611673 29Ap 0.672457 13App 0.707058 30Ap 0.718537 31Ap 0.730756 14App 0.753951 15App 0.776339 32Ap 0.783916 33Ap 0.793333 34Ap 0.827989 16App 0.831043 35Ap 0.859578 36Ap 0.892156 17App 0.904962 37Ap 0.931650 18App 0.944788 38Ap 0.961596 19App 0.966324 39Ap 0.972210 40Ap 0.986873 41Ap 1.000193 20App 1.017718 42Ap 1.023906 21App 1.034695 43Ap 1.053357 22App 1.070268 23App 1.126211 44Ap 1.152610 45Ap 1.184194 24App 1.186497 25App 1.228302 46Ap 1.237743 47Ap 1.242281 48Ap 1.292638 26App 1.308880 49Ap 1.376147 50Ap 1.438746 27App 1.481180 51Ap 1.502830 28App 1.562275 52Ap 1.576882 29App 1.638659 53Ap 1.650681 30App 1.708571 54Ap 1.726848 55Ap 1.815594 31App 1.828351 56Ap 1.947809 57Ap 1.997340 32App 2.057756 58Ap 2.086068 59Ap 2.137565 60Ap 2.258940 33App 2.311007 34App 2.316494 61Ap 2.324354 62Ap 2.419068 35App 2.443078 63Ap 2.455657 64Ap 2.476101 65Ap 2.487881 66Ap 2.503750 36App 2.504392 37App 2.562628 67Ap 2.609833 68Ap 2.664747 38App 2.691050 39App 2.753368 69Ap 2.753432 70Ap 2.778263 71Ap 2.823676 40App 2.858702 41App 2.910060 72Ap 2.929165 73Ap 2.982282 42App 3.009971 74Ap 3.015706 75Ap 3.748263 43App 3.774954 76Ap 3.792413 44App 4.030843 77Ap 4.076648 45App 4.087895 78Ap 4.194687 79Ap 4.233843 46App 4.241687 80Ap 4.259910 47App 4.278919 81Ap 4.309573 48App 4.340715 82Ap 4.411854 49App 4.417524 50App 4.474666 83Ap 4.481347 51App 4.481835 84Ap 4.495405 85Ap 4.551487 52App 4.610911 86Ap 4.735314 87Ap 4.750194 88Ap 4.847412 53App 4.888033 89Ap 5.032616 54App 5.113437 55App 5.176232 90Ap 5.180184 56App 5.239862 57App 5.288797 91Ap 5.326278 92Ap 5.357554 93Ap 5.434840 58App 5.594445 94Ap 5.646819 95Ap 5.743083 96Ap 5.771125 97Ap 6.232623 98Ap 6.372396 59App 6.516638 99Ap 6.569593 60App 6.789706 100Ap 6.795025 101Ap 6.920237 102Ap 6.993311 61App 7.165088 103Ap 7.174807 62App 7.288354 63App 7.309680 64App 7.318827 104Ap 7.334185 65App 7.357613 105Ap 7.372058 106Ap 7.389148 66App 7.437691 107Ap 7.460684 67App 7.539979 108Ap 7.591953 109Ap 7.742306 110Ap 7.933506 68App 7.936494 111Ap 8.014869 112Ap 8.082821 69App 8.890722 113Ap 8.910715 114Ap 15.896281 115Ap 16.978867 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12676810369163 => Energetics <= Nuclear Repulsion Energy = 36.5628138643077349 One-Electron Energy = -282.4734470528314887 Two-Electron Energy = 93.7838650848321151 Total Energy = -152.1267681036916315 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: -0.0689 Y: -1.0650 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0311 Y: -0.0021 Z: 0.0000 Dipole Moment: [e a0] X: -0.0377 Y: -1.0671 Z: 0.0000 Total: 1.0677 Dipole Moment: [D] X: -0.0959 Y: -2.7122 Z: 0.0000 Total: 2.7139 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:17 2019 Module time: user time = 62.78 seconds = 1.05 minutes system time = 2.75 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4233.91 seconds = 70.57 minutes system time = 226.19 seconds = 3.77 minutes total time = 346 seconds = 5.77 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062369815730 -1.422758847234 0.000000000000 15.994914619560 H 0.405556372105 -1.770691261515 -0.760178410000 1.007825032070 H 0.405556372105 -1.770691261515 0.760178410000 1.007825032070 Nuclear repulsion = 36.562813864307735 Reference energy = -152.126768103691631 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.597E-02 CGR 2 0 1 2.082E-02 CGR 3 0 1 3.348E-03 CGR 4 0 1 5.474E-04 CGR 5 0 1 1.620E-04 CGR 6 0 1 5.994E-05 CGR 7 0 1 1.335E-05 CGR 8 0 1 1.718E-06 CGR 9 1 0 4.504E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1267681036916315 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316745632513635 [Eh] Opposite-Spin Energy = -0.4076372788986684 [Eh] Correlation Energy = -0.5393118421500318 [Eh] Total Energy = -152.6660799458416591 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438915210837878 [Eh] SCS Opposite-Spin Energy = -0.4891647346784020 [Eh] SCS Correlation Energy = -0.5330562557621898 [Eh] SCS Total Energy = -152.6598243594538076 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003152981447 -0.002291500099 -0.000000000007 2 0.002496259640 -0.000819450092 0.000000000003 3 0.000653547095 0.003354789967 0.000000000003 4 0.004518835010 -0.003590212193 -0.000000000122 5 -0.002257830160 0.001673186225 0.002864842434 6 -0.002257830139 0.001673186192 -0.002864842311 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:31 2019 Module time: user time = 201.02 seconds = 3.35 minutes system time = 9.37 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 4372.15 seconds = 72.87 minutes system time = 232.81 seconds = 3.88 minutes total time = 360 seconds = 6.00 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 15 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.762042056625 1.007825032070 H 0.406965729601 -1.771739207043 0.762042056625 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.28468 B = 0.21241 C = 0.21234 [cm^-1] Rotational constants: A = 218389.24361 B = 6367.97833 C = 6365.82157 [MHz] Nuclear repulsion = 36.536376618855499 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2855116391E-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 0: -151.93192794846053 -1.51932e+02 8.21190e-02 @DF-RHF iter 1: -152.06574610394620 -1.33818e-01 1.15620e-02 @DF-RHF iter 2: -152.11102407714731 -4.52780e-02 8.98379e-03 DIIS @DF-RHF iter 3: -152.12587389106108 -1.48498e-02 7.76358e-04 DIIS @DF-RHF iter 4: -152.12648670856143 -6.12818e-04 1.82117e-04 DIIS @DF-RHF iter 5: -152.12656838395057 -8.16754e-05 6.59548e-05 DIIS @DF-RHF iter 6: -152.12657613136568 -7.74742e-06 2.84995e-05 DIIS @DF-RHF iter 7: -152.12657665604206 -5.24676e-07 8.42160e-06 DIIS @DF-RHF iter 8: -152.12657673383140 -7.77893e-08 1.74578e-06 DIIS @DF-RHF iter 9: -152.12657673731798 -3.48658e-09 3.14440e-07 DIIS @DF-RHF iter 10: -152.12657673746091 -1.42933e-10 7.66886e-08 DIIS @DF-RHF iter 11: -152.12657673746901 -8.10019e-12 1.30982e-08 DIIS @DF-RHF iter 12: -152.12657673746907 -5.68434e-14 2.14798e-09 DIIS @DF-RHF iter 13: -152.12657673746875 3.12639e-13 4.99140e-10 DIIS @DF-RHF iter 14: -152.12657673746907 -3.12639e-13 1.82342e-10 DIIS @DF-RHF iter 15: -152.12657673746926 -1.98952e-13 2.97087e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591771 2Ap -20.535969 3Ap -1.378572 4Ap -1.322468 1App -0.741808 5Ap -0.694792 6Ap -0.613103 7Ap -0.558482 8Ap -0.531060 2App -0.481477 Virtual: 9Ap 0.022944 3App 0.045551 10Ap 0.046726 11Ap 0.076235 12Ap 0.121712 13Ap 0.142500 14Ap 0.164066 4App 0.169286 5App 0.177399 15Ap 0.186647 16Ap 0.214848 6App 0.219469 17Ap 0.235412 18Ap 0.243565 7App 0.269771 19Ap 0.271905 20Ap 0.299413 8App 0.312890 9App 0.367505 21Ap 0.370168 22Ap 0.371918 10App 0.411686 23Ap 0.413425 24Ap 0.440795 25Ap 0.442543 11App 0.456661 26Ap 0.484886 27Ap 0.580586 12App 0.593439 28Ap 0.611668 29Ap 0.672276 13App 0.707161 30Ap 0.718565 31Ap 0.730740 14App 0.753958 15App 0.776316 32Ap 0.783920 33Ap 0.793032 34Ap 0.827622 16App 0.830827 35Ap 0.859257 36Ap 0.892043 17App 0.904689 37Ap 0.931616 18App 0.944514 38Ap 0.961479 19App 0.966195 39Ap 0.972311 40Ap 0.986703 41Ap 1.000147 20App 1.017264 42Ap 1.023134 21App 1.034239 43Ap 1.053284 22App 1.069864 23App 1.125781 44Ap 1.152084 45Ap 1.183841 24App 1.186029 25App 1.228772 46Ap 1.237542 47Ap 1.242009 48Ap 1.292403 26App 1.308615 49Ap 1.376539 50Ap 1.438476 27App 1.481073 51Ap 1.502326 28App 1.562258 52Ap 1.576860 29App 1.638242 53Ap 1.650707 30App 1.708391 54Ap 1.726606 55Ap 1.816667 31App 1.826492 56Ap 1.947761 57Ap 1.997416 32App 2.055217 58Ap 2.085212 59Ap 2.136109 60Ap 2.258793 33App 2.310551 34App 2.316494 61Ap 2.323898 62Ap 2.417959 35App 2.442986 63Ap 2.455991 64Ap 2.476130 65Ap 2.488393 66Ap 2.503992 36App 2.504383 37App 2.562168 67Ap 2.610458 68Ap 2.665308 38App 2.692221 69Ap 2.751044 39App 2.753327 70Ap 2.778339 71Ap 2.822926 40App 2.858054 41App 2.909335 72Ap 2.929295 73Ap 2.982351 42App 3.009917 74Ap 3.015951 75Ap 3.748066 43App 3.770732 76Ap 3.788775 44App 4.028503 77Ap 4.076492 45App 4.087722 78Ap 4.192552 79Ap 4.233804 46App 4.238311 80Ap 4.258078 47App 4.278125 81Ap 4.308505 48App 4.340680 82Ap 4.411775 49App 4.417451 50App 4.474576 51App 4.480687 83Ap 4.480978 84Ap 4.493394 85Ap 4.549975 52App 4.607291 86Ap 4.734626 87Ap 4.746966 88Ap 4.846855 53App 4.883824 89Ap 5.032123 54App 5.108854 55App 5.168499 90Ap 5.179393 56App 5.238007 57App 5.285118 91Ap 5.318166 92Ap 5.355610 93Ap 5.433552 58App 5.594035 94Ap 5.640451 95Ap 5.741397 96Ap 5.768764 97Ap 6.232168 98Ap 6.368101 59App 6.517168 99Ap 6.569615 60App 6.789804 100Ap 6.793985 101Ap 6.918603 102Ap 6.992174 61App 7.163990 103Ap 7.170598 62App 7.284909 63App 7.309334 64App 7.313032 104Ap 7.333337 65App 7.357348 105Ap 7.371525 106Ap 7.388671 66App 7.435030 107Ap 7.459999 67App 7.539485 108Ap 7.585800 109Ap 7.741957 110Ap 7.928503 68App 7.928584 111Ap 8.014807 112Ap 8.082662 69App 8.876754 113Ap 8.910649 114Ap 15.837513 115Ap 16.956656 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12657673746926 => Energetics <= Nuclear Repulsion Energy = 36.5363766188554990 One-Electron Energy = -282.4269032492450151 Two-Electron Energy = 93.7639498929202375 Total Energy = -152.1265767374692643 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0297 Y: -0.0012 Z: 0.0000 Dipole Moment: [e a0] X: -0.0365 Y: -1.0681 Z: 0.0000 Total: 1.0687 Dipole Moment: [D] X: -0.0929 Y: -2.7148 Z: 0.0000 Total: 2.7164 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:36 2019 Module time: user time = 65.21 seconds = 1.09 minutes system time = 2.83 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 4437.97 seconds = 73.97 minutes system time = 235.67 seconds = 3.93 minutes total time = 365 seconds = 6.08 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.762042056625 1.007825032070 H 0.406965729601 -1.771739207043 0.762042056625 1.007825032070 Nuclear repulsion = 36.536376618855499 Reference energy = -152.126576737469264 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.609E-02 CGR 2 0 1 2.089E-02 CGR 3 0 1 3.355E-03 CGR 4 0 1 5.456E-04 CGR 5 0 1 1.575E-04 CGR 6 0 1 4.736E-05 CGR 7 0 1 1.323E-05 CGR 8 0 1 1.728E-06 CGR 9 1 0 4.494E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1265767374692643 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317261533351481 [Eh] Opposite-Spin Energy = -0.4078045528614529 [Eh] Correlation Energy = -0.5395307061966010 [Eh] Total Energy = -152.6661074436658794 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439087177783827 [Eh] SCS Opposite-Spin Energy = -0.4893654634337434 [Eh] SCS Correlation Energy = -0.5332741812121261 [Eh] SCS Total Energy = -152.6598509186813999 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003150191003 -0.002303859491 0.000000000025 2 0.002495885815 -0.000820245090 -0.000000000010 3 0.000644968497 0.003371878160 -0.000000000012 4 0.001992064236 -0.001691936165 0.000000000528 5 -0.000991363689 0.000722081220 0.000653535596 6 -0.000991363855 0.000722081367 -0.000653536127 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:49 2019 Module time: user time = 203.80 seconds = 3.40 minutes system time = 9.86 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 4576.56 seconds = 76.28 minutes system time = 242.70 seconds = 4.04 minutes total time = 378 seconds = 6.30 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 16 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.758314763375 1.007825032070 H 0.406965729601 -1.771739207043 0.758314763375 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.32082 B = 0.21241 C = 0.21237 [cm^-1] Rotational constants: A = 219472.54293 B = 6367.97833 C = 6366.73760 [MHz] Nuclear repulsion = 36.566134332397795 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2819172138E-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 0: -151.93769936580696 -1.51938e+02 1.10821e-01 @DF-RHF iter 1: -152.06590856278800 -1.28209e-01 8.78411e-03 @DF-RHF iter 2: -152.11123388387159 -4.53253e-02 6.17477e-03 DIIS @DF-RHF iter 3: -152.12606558896891 -1.48317e-02 8.98239e-04 DIIS @DF-RHF iter 4: -152.12667651687354 -6.10928e-04 2.28788e-04 DIIS @DF-RHF iter 5: -152.12675755852035 -8.10416e-05 7.18421e-05 DIIS @DF-RHF iter 6: -152.12676520310879 -7.64459e-06 2.59830e-05 DIIS @DF-RHF iter 7: -152.12676577513349 -5.72025e-07 7.70612e-06 DIIS @DF-RHF iter 8: -152.12676585279129 -7.76578e-08 1.46158e-06 DIIS @DF-RHF iter 9: -152.12676585613940 -3.34811e-09 2.32176e-07 DIIS @DF-RHF iter 10: -152.12676585627767 -1.38272e-10 6.58976e-08 DIIS @DF-RHF iter 11: -152.12676585628523 -7.56017e-12 1.08423e-08 DIIS @DF-RHF iter 12: -152.12676585628554 -3.12639e-13 1.72812e-09 DIIS @DF-RHF iter 13: -152.12676585628546 8.52651e-14 4.59033e-10 DIIS @DF-RHF iter 14: -152.12676585628572 -2.55795e-13 1.33319e-10 DIIS @DF-RHF iter 15: -152.12676585628554 1.70530e-13 2.57384e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591406 2Ap -20.536001 3Ap -1.380280 4Ap -1.322513 1App -0.742928 5Ap -0.694898 6Ap -0.614110 7Ap -0.558621 8Ap -0.531354 2App -0.481506 Virtual: 9Ap 0.022969 3App 0.045585 10Ap 0.046717 11Ap 0.076231 12Ap 0.121647 13Ap 0.142623 14Ap 0.164011 4App 0.169286 5App 0.177502 15Ap 0.186653 16Ap 0.215012 6App 0.219639 17Ap 0.235334 18Ap 0.243622 7App 0.269871 19Ap 0.271834 20Ap 0.299494 8App 0.312919 9App 0.367685 21Ap 0.370084 22Ap 0.371899 10App 0.411671 23Ap 0.413647 24Ap 0.440862 25Ap 0.442959 11App 0.457263 26Ap 0.484979 27Ap 0.580605 12App 0.593412 28Ap 0.611797 29Ap 0.672291 13App 0.707274 30Ap 0.718701 31Ap 0.730915 14App 0.753969 15App 0.776380 32Ap 0.783659 33Ap 0.793154 34Ap 0.827909 16App 0.831137 35Ap 0.859623 36Ap 0.892225 17App 0.905119 37Ap 0.931450 18App 0.944917 38Ap 0.961718 19App 0.966424 39Ap 0.972436 40Ap 0.986961 41Ap 1.000178 20App 1.017702 42Ap 1.024009 21App 1.034647 43Ap 1.053368 22App 1.070435 23App 1.125993 44Ap 1.152732 45Ap 1.184146 24App 1.186735 25App 1.228464 46Ap 1.237717 47Ap 1.242137 48Ap 1.292473 26App 1.308611 49Ap 1.376153 50Ap 1.438731 27App 1.481126 51Ap 1.502504 28App 1.562262 52Ap 1.575632 29App 1.638533 53Ap 1.650103 30App 1.708755 54Ap 1.726621 55Ap 1.815541 31App 1.830527 56Ap 1.947946 57Ap 1.997476 32App 2.057633 58Ap 2.086451 59Ap 2.138022 60Ap 2.259397 33App 2.310981 34App 2.316501 61Ap 2.324452 62Ap 2.419589 35App 2.443323 63Ap 2.455531 64Ap 2.476330 65Ap 2.487773 66Ap 2.503667 36App 2.504331 37App 2.562395 67Ap 2.609338 68Ap 2.665206 38App 2.689663 39App 2.753093 69Ap 2.754180 70Ap 2.778388 71Ap 2.824198 40App 2.857524 41App 2.910387 72Ap 2.929204 73Ap 2.982061 42App 3.009998 74Ap 3.015673 75Ap 3.748201 43App 3.775653 76Ap 3.790436 44App 4.032035 77Ap 4.076755 45App 4.087904 78Ap 4.191509 79Ap 4.233807 46App 4.243788 80Ap 4.259665 47App 4.278794 81Ap 4.309055 48App 4.340709 82Ap 4.410260 49App 4.417672 50App 4.474583 83Ap 4.480729 51App 4.483612 84Ap 4.493816 85Ap 4.551961 52App 4.610400 86Ap 4.736230 87Ap 4.751850 88Ap 4.847554 53App 4.892329 89Ap 5.032456 54App 5.114213 55App 5.177616 90Ap 5.180527 56App 5.239568 57App 5.286260 91Ap 5.327013 92Ap 5.358044 93Ap 5.435636 58App 5.594389 94Ap 5.647080 95Ap 5.742555 96Ap 5.769666 97Ap 6.233381 98Ap 6.376854 59App 6.515239 99Ap 6.569589 60App 6.789707 100Ap 6.795580 101Ap 6.921760 102Ap 6.994241 61App 7.165011 103Ap 7.174473 62App 7.289200 63App 7.309551 64App 7.315130 104Ap 7.335224 65App 7.357077 105Ap 7.373999 106Ap 7.389509 66App 7.437738 107Ap 7.460786 67App 7.539931 108Ap 7.591970 109Ap 7.742213 110Ap 7.929692 68App 7.940268 111Ap 8.014895 112Ap 8.082703 69App 8.894401 113Ap 8.910708 114Ap 15.901144 115Ap 16.981694 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12676585628554 => Energetics <= Nuclear Repulsion Energy = 36.5661343323977945 One-Electron Energy = -282.4785677861814861 Two-Electron Energy = 93.7856675974981755 Total Energy = -152.1267658562855445 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0301 Y: -0.0013 Z: 0.0000 Dipole Moment: [e a0] X: -0.0361 Y: -1.0682 Z: 0.0000 Total: 1.0689 Dipole Moment: [D] X: -0.0917 Y: -2.7152 Z: 0.0000 Total: 2.7168 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:12:53 2019 Module time: user time = 64.23 seconds = 1.07 minutes system time = 2.80 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4641.28 seconds = 77.35 minutes system time = 245.54 seconds = 4.09 minutes total time = 382 seconds = 6.37 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.758314763375 1.007825032070 H 0.406965729601 -1.771739207043 0.758314763375 1.007825032070 Nuclear repulsion = 36.566134332397795 Reference energy = -152.126765856285544 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.597E-02 CGR 2 0 1 2.083E-02 CGR 3 0 1 3.349E-03 CGR 4 0 1 5.473E-04 CGR 5 0 1 1.614E-04 CGR 6 0 1 6.001E-05 CGR 7 0 1 1.336E-05 CGR 8 0 1 1.720E-06 CGR 9 1 0 4.501E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1267658562855445 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1316752080383224 [Eh] Opposite-Spin Energy = -0.4076369826654114 [Eh] Correlation Energy = -0.5393121907037338 [Eh] Total Energy = -152.6660780469892700 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0438917360127741 [Eh] SCS Opposite-Spin Energy = -0.4891643791984937 [Eh] SCS Correlation Energy = -0.5330561152112678 [Eh] SCS Total Energy = -152.6598219714968252 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003151152169 -0.002284694347 -0.000000000003 2 0.002495866069 -0.000819699442 0.000000000001 3 0.000648719898 0.003339457158 0.000000000002 4 0.004335503180 -0.003428496243 0.000000000014 5 -0.002164468484 0.001596716431 0.003527916379 6 -0.002164468494 0.001596716442 -0.003527916392 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:06 2019 Module time: user time = 201.07 seconds = 3.35 minutes system time = 8.64 seconds = 0.14 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 4778.12 seconds = 79.64 minutes system time = 251.38 seconds = 4.19 minutes total time = 395 seconds = 6.58 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 17 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 -0.000181066867 15.994914619560 H -0.815733940399 1.865871682957 0.001515976291 1.007825032070 H -0.068854770399 0.539148062957 0.001388498619 1.007825032070 O -0.062547420399 -1.422626787043 -0.000032253835 15.994914619560 H 0.407818800121 -1.771185929507 -0.759937870284 1.007825032070 H 0.406112659080 -1.772292484580 0.760418949716 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30271 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218929.61525 B = 6368.00367 C = 6366.25417 [MHz] Nuclear repulsion = 36.551219871816102 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837419299E-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 0: -152.06394478307837 -1.52064e+02 7.34292e-02 @DF-RHF iter 1: -152.05697956838358 6.96521e-03 1.09969e-02 @DF-RHF iter 2: -152.11032750279932 -5.33479e-02 6.46488e-03 DIIS @DF-RHF iter 3: -152.12517212749395 -1.48446e-02 1.21127e-03 DIIS @DF-RHF iter 4: -152.12645610514829 -1.28398e-03 2.56655e-04 DIIS @DF-RHF iter 5: -152.12665774392653 -2.01639e-04 9.82181e-05 DIIS @DF-RHF iter 6: -152.12667547072488 -1.77268e-05 2.56992e-05 DIIS @DF-RHF iter 7: -152.12667618435489 -7.13630e-07 1.18397e-05 DIIS @DF-RHF iter 8: -152.12667630410880 -1.19754e-07 2.29007e-06 DIIS @DF-RHF iter 9: -152.12667631245586 -8.34706e-09 4.85831e-07 DIIS @DF-RHF iter 10: -152.12667631278666 -3.30800e-10 1.10725e-07 DIIS @DF-RHF iter 11: -152.12667631280507 -1.84173e-11 1.93542e-08 DIIS @DF-RHF iter 12: -152.12667631280576 -6.82121e-13 4.98315e-09 DIIS @DF-RHF iter 13: -152.12667631280584 -8.52651e-14 1.13317e-09 DIIS @DF-RHF iter 14: -152.12667631280607 -2.27374e-13 2.87114e-10 DIIS @DF-RHF iter 15: -152.12667631280556 5.11591e-13 6.85055e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.591589 2A -20.535985 3A -1.379424 4A -1.322490 5A -0.742369 6A -0.694844 7A -0.613606 8A -0.558552 9A -0.531207 10A -0.481492 Virtual: 11A 0.022956 12A 0.045568 13A 0.046722 14A 0.076233 15A 0.121679 16A 0.142562 17A 0.164038 18A 0.169286 19A 0.177451 20A 0.186650 21A 0.214931 22A 0.219554 23A 0.235373 24A 0.243593 25A 0.269821 26A 0.271869 27A 0.299453 28A 0.312904 29A 0.367594 30A 0.370126 31A 0.371909 32A 0.411670 33A 0.413546 34A 0.440830 35A 0.442749 36A 0.456963 37A 0.484933 38A 0.580594 39A 0.593426 40A 0.611732 41A 0.672283 42A 0.707217 43A 0.718633 44A 0.730827 45A 0.753964 46A 0.776344 47A 0.783794 48A 0.793089 49A 0.827763 50A 0.830985 51A 0.859440 52A 0.892130 53A 0.904904 54A 0.931532 55A 0.944716 56A 0.961599 57A 0.966306 58A 0.972375 59A 0.986836 60A 1.000161 61A 1.017485 62A 1.023568 63A 1.034441 64A 1.053325 65A 1.070148 66A 1.125886 67A 1.152410 68A 1.183970 69A 1.186409 70A 1.228616 71A 1.237630 72A 1.242072 73A 1.292436 74A 1.308612 75A 1.376344 76A 1.438606 77A 1.481097 78A 1.502417 79A 1.562259 80A 1.576248 81A 1.638390 82A 1.650399 83A 1.708571 84A 1.726617 85A 1.816105 86A 1.828506 87A 1.947854 88A 1.997447 89A 2.056424 90A 2.085845 91A 2.137052 92A 2.259092 93A 2.310762 94A 2.316497 95A 2.324182 96A 2.418773 97A 2.443155 98A 2.455762 99A 2.476232 100A 2.488079 101A 2.503811 102A 2.504365 103A 2.562285 104A 2.609889 105A 2.665256 106A 2.690941 107A 2.752613 108A 2.753212 109A 2.778359 110A 2.823551 111A 2.857792 112A 2.909860 113A 2.929248 114A 2.982201 115A 3.009959 116A 3.015808 117A 3.748134 118A 3.773202 119A 3.789624 120A 4.030259 121A 4.076622 122A 4.087813 123A 4.192056 124A 4.233799 125A 4.241041 126A 4.258881 127A 4.278449 128A 4.308767 129A 4.340692 130A 4.410994 131A 4.417581 132A 4.474572 133A 4.480842 134A 4.482147 135A 4.493630 136A 4.550955 137A 4.608852 138A 4.735422 139A 4.749423 140A 4.847197 141A 4.888074 142A 5.032287 143A 5.111570 144A 5.173029 145A 5.179971 146A 5.238783 147A 5.285661 148A 5.322751 149A 5.356669 150A 5.434589 151A 5.594204 152A 5.643757 153A 5.741982 154A 5.769214 155A 6.232785 156A 6.372469 157A 6.516188 158A 6.569601 159A 6.789747 160A 6.794792 161A 6.920166 162A 6.993170 163A 7.164498 164A 7.172543 165A 7.287101 166A 7.309473 167A 7.314026 168A 7.334294 169A 7.357201 170A 7.372750 171A 7.389077 172A 7.436353 173A 7.460393 174A 7.539700 175A 7.588869 176A 7.742076 177A 7.929110 178A 7.934383 179A 8.014850 180A 8.082678 181A 8.885588 182A 8.910673 183A 15.869585 184A 16.968732 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12667631280556 => Energetics <= Nuclear Repulsion Energy = 36.5512198718161017 One-Electron Energy = -282.4526805550145809 Two-Electron Energy = 93.7747843703929220 Total Energy = -152.1266763128055572 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: -0.0662 Y: -1.0669 Z: 0.0032 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: -0.0008 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: 0.0024 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: 0.0061 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:10 2019 Module time: user time = 63.87 seconds = 1.06 minutes system time = 2.41 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4842.43 seconds = 80.71 minutes system time = 253.82 seconds = 4.23 minutes total time = 399 seconds = 6.65 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 -0.000181066867 15.994914619560 H -0.815733940399 1.865871682957 0.001515976291 1.007825032070 H -0.068854770399 0.539148062957 0.001388498619 1.007825032070 O -0.062547420399 -1.422626787043 -0.000032253835 15.994914619560 H 0.407818800121 -1.771185929507 -0.759937870284 1.007825032070 H 0.406112659080 -1.772292484580 0.760418949716 1.007825032070 Nuclear repulsion = 36.551219871816102 Reference energy = -152.126676312805557 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.432E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.724E-06 CGR 9 1 0 4.497E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266763128055572 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006900035866 [Eh] Opposite-Spin Energy = -0.4077207902419352 [Eh] Correlation Energy = -0.5394214802455218 [Eh] Total Energy = -152.6660977930510796 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002300011955 [Eh] SCS Opposite-Spin Energy = -0.4892649482903222 [Eh] SCS Correlation Energy = -0.5331651782915178 [Eh] SCS Total Energy = -152.6598414910970689 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003148872719 -0.002293543747 -0.000005005206 2 0.002494458468 -0.000819628195 -0.000003927999 3 0.000646463791 0.003354570989 0.000021847855 4 0.003155036664 -0.002553710295 -0.000016435088 5 -0.001575510203 0.001148294648 0.002085987864 6 -0.001571576001 0.001164016601 -0.002082467425 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:23 2019 Module time: user time = 199.24 seconds = 3.32 minutes system time = 8.50 seconds = 0.14 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 4977.80 seconds = 82.96 minutes system time = 259.91 seconds = 4.33 minutes total time = 412 seconds = 6.87 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 18 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 -0.001459031401 1.007825032070 H -0.068854770399 0.539148062957 0.001753447180 1.007825032070 O -0.062547420399 -1.422626787043 0.000045304606 15.994914619560 H 0.406563164120 -1.771078604231 -0.760685126377 1.007825032070 H 0.407368295081 -1.772399809856 0.759671693623 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30271 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218929.64166 B = 6367.98398 C = 6366.27384 [MHz] Nuclear repulsion = 36.551220316467230 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837419474E-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 0: -152.06501808334153 -1.52065e+02 7.34376e-02 @DF-RHF iter 1: -152.06252975740352 2.48833e-03 1.07383e-02 @DF-RHF iter 2: -152.11124817480606 -4.87184e-02 5.82347e-03 DIIS @DF-RHF iter 3: -152.12528110266084 -1.40329e-02 1.09460e-03 DIIS @DF-RHF iter 4: -152.12647588582382 -1.19478e-03 3.23115e-04 DIIS @DF-RHF iter 5: -152.12666092174877 -1.85036e-04 9.47615e-05 DIIS @DF-RHF iter 6: -152.12667561614165 -1.46944e-05 2.87035e-05 DIIS @DF-RHF iter 7: -152.12667624914155 -6.33000e-07 8.49137e-06 DIIS @DF-RHF iter 8: -152.12667633255404 -8.34125e-08 1.45721e-06 DIIS @DF-RHF iter 9: -152.12667633648491 -3.93086e-09 3.30681e-07 DIIS @DF-RHF iter 10: -152.12667633664660 -1.61691e-10 8.04501e-08 DIIS @DF-RHF iter 11: -152.12667633665544 -8.83915e-12 1.28153e-08 DIIS @DF-RHF iter 12: -152.12667633665586 -4.26326e-13 3.67308e-09 DIIS @DF-RHF iter 13: -152.12667633665558 2.84217e-13 7.84413e-10 DIIS @DF-RHF iter 14: -152.12667633665549 8.52651e-14 1.50989e-10 DIIS @DF-RHF iter 15: -152.12667633665558 -8.52651e-14 4.08137e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.591589 2A -20.535985 3A -1.379424 4A -1.322490 5A -0.742369 6A -0.694845 7A -0.613606 8A -0.558551 9A -0.531207 10A -0.481492 Virtual: 11A 0.022956 12A 0.045568 13A 0.046722 14A 0.076233 15A 0.121679 16A 0.142562 17A 0.164038 18A 0.169286 19A 0.177451 20A 0.186650 21A 0.214931 22A 0.219554 23A 0.235372 24A 0.243593 25A 0.269817 26A 0.271874 27A 0.299453 28A 0.312904 29A 0.367593 30A 0.370127 31A 0.371909 32A 0.411676 33A 0.413540 34A 0.440831 35A 0.442749 36A 0.456963 37A 0.484933 38A 0.580590 39A 0.593431 40A 0.611732 41A 0.672283 42A 0.707217 43A 0.718634 44A 0.730827 45A 0.753962 46A 0.776342 47A 0.783795 48A 0.793088 49A 0.827756 50A 0.830994 51A 0.859439 52A 0.892131 53A 0.904903 54A 0.931533 55A 0.944715 56A 0.961599 57A 0.966308 58A 0.972374 59A 0.986832 60A 1.000161 61A 1.017484 62A 1.023569 63A 1.034444 64A 1.053325 65A 1.070149 66A 1.125886 67A 1.152411 68A 1.183992 69A 1.186387 70A 1.228606 71A 1.237639 72A 1.242074 73A 1.292431 74A 1.308615 75A 1.376342 76A 1.438607 77A 1.481099 78A 1.502416 79A 1.562259 80A 1.576248 81A 1.638388 82A 1.650403 83A 1.708572 84A 1.726616 85A 1.816103 86A 1.828508 87A 1.947851 88A 1.997445 89A 2.056426 90A 2.085843 91A 2.137053 92A 2.259092 93A 2.310763 94A 2.316497 95A 2.324180 96A 2.418772 97A 2.443152 98A 2.455763 99A 2.476232 100A 2.488079 101A 2.503769 102A 2.504409 103A 2.562282 104A 2.609892 105A 2.665254 106A 2.690942 107A 2.752613 108A 2.753212 109A 2.778359 110A 2.823551 111A 2.857791 112A 2.909860 113A 2.929248 114A 2.982195 115A 3.009963 116A 3.015812 117A 3.748135 118A 3.773202 119A 3.789624 120A 4.030260 121A 4.076622 122A 4.087809 123A 4.192054 124A 4.233801 125A 4.241042 126A 4.258878 127A 4.278451 128A 4.308767 129A 4.340697 130A 4.411009 131A 4.417570 132A 4.474574 133A 4.480837 134A 4.482149 135A 4.493633 136A 4.550951 137A 4.608851 138A 4.735421 139A 4.749423 140A 4.847193 141A 4.888077 142A 5.032286 143A 5.111570 144A 5.173026 145A 5.179971 146A 5.238786 147A 5.285666 148A 5.322749 149A 5.356670 150A 5.434589 151A 5.594201 152A 5.643758 153A 5.741985 154A 5.769217 155A 6.232783 156A 6.372468 157A 6.516188 158A 6.569603 159A 6.789750 160A 6.794788 161A 6.920166 162A 6.993168 163A 7.164506 164A 7.172534 165A 7.287101 166A 7.309472 167A 7.314027 168A 7.334295 169A 7.357201 170A 7.372750 171A 7.389077 172A 7.436350 173A 7.460397 174A 7.539699 175A 7.588873 176A 7.742077 177A 7.929110 178A 7.934384 179A 8.014848 180A 8.082680 181A 8.885588 182A 8.910671 183A 15.869589 184A 16.968729 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12667633665558 => Energetics <= Nuclear Repulsion Energy = 36.5512203164672300 One-Electron Energy = -282.4526820982422919 Two-Electron Energy = 93.7747854451194627 Total Energy = -152.1266763366555779 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: -0.0662 Y: -1.0669 Z: -0.0007 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: 0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: -0.0006 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: -0.0016 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:27 2019 Module time: user time = 64.60 seconds = 1.08 minutes system time = 2.88 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5042.73 seconds = 84.05 minutes system time = 262.81 seconds = 4.38 minutes total time = 416 seconds = 6.93 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 -0.001459031401 1.007825032070 H -0.068854770399 0.539148062957 0.001753447180 1.007825032070 O -0.062547420399 -1.422626787043 0.000045304606 15.994914619560 H 0.406563164120 -1.771078604231 -0.760685126377 1.007825032070 H 0.407368295081 -1.772399809856 0.759671693623 1.007825032070 Nuclear repulsion = 36.551220316467230 Reference energy = -152.126676336655578 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.432E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.724E-06 CGR 9 1 0 4.497E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266763366555779 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006801998836 [Eh] Opposite-Spin Energy = -0.4077207625788037 [Eh] Correlation Energy = -0.5394214427786872 [Eh] Total Energy = -152.6660977794342671 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002267332945 [Eh] SCS Opposite-Spin Energy = -0.4892649150945644 [Eh] SCS Correlation Energy = -0.5331651418278589 [Eh] SCS Total Energy = -152.6598414784834290 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003149700469 -0.002293362928 -0.000012196136 2 0.002494863251 -0.000819256159 0.000000802921 3 0.000646891616 0.003354017724 0.000026269672 4 0.003155071581 -0.002553720582 -0.000021740740 5 -0.001573538356 0.001147499740 0.002087800791 6 -0.001573587623 0.001164822205 -0.002080936507 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:40 2019 Module time: user time = 202.92 seconds = 3.38 minutes system time = 9.36 seconds = 0.16 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 5181.05 seconds = 86.35 minutes system time = 269.29 seconds = 4.49 minutes total time = 429 seconds = 7.15 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 19 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 -0.001307474430 1.007825032070 O -0.062547420399 -1.422626787043 0.000133406122 15.994914619560 H 0.407210379079 -1.770238067950 -0.760583298769 1.007825032070 H 0.406721080122 -1.773240346137 0.759773521231 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30272 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.01002 B = 6367.98006 C = 6366.27744 [MHz] Nuclear repulsion = 36.551221673199244 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837396255E-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 0: -152.06476834440545 -1.52065e+02 7.34364e-02 @DF-RHF iter 1: -152.06256895673789 2.19939e-03 1.15955e-02 @DF-RHF iter 2: -152.11125669420832 -4.86877e-02 6.28819e-03 DIIS @DF-RHF iter 3: -152.12528158704788 -1.40249e-02 1.18192e-03 DIIS @DF-RHF iter 4: -152.12647586421593 -1.19428e-03 3.48911e-04 DIIS @DF-RHF iter 5: -152.12666085495079 -1.84991e-04 9.47043e-05 DIIS @DF-RHF iter 6: -152.12667554623360 -1.46913e-05 3.08949e-05 DIIS @DF-RHF iter 7: -152.12667617527549 -6.29042e-07 9.17255e-06 DIIS @DF-RHF iter 8: -152.12667625841598 -8.31405e-08 1.57133e-06 DIIS @DF-RHF iter 9: -152.12667626233295 -3.91697e-09 3.29678e-07 DIIS @DF-RHF iter 10: -152.12667626249362 -1.60668e-10 8.01277e-08 DIIS @DF-RHF iter 11: -152.12667626250249 -8.86757e-12 1.28023e-08 DIIS @DF-RHF iter 12: -152.12667626250277 -2.84217e-13 3.67014e-09 DIIS @DF-RHF iter 13: -152.12667626250263 1.42109e-13 7.82958e-10 DIIS @DF-RHF iter 14: -152.12667626250254 8.52651e-14 1.62555e-10 DIIS @DF-RHF iter 15: -152.12667626250277 -2.27374e-13 4.07731e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.591589 2A -20.535985 3A -1.379423 4A -1.322490 5A -0.742368 6A -0.694845 7A -0.613605 8A -0.558551 9A -0.531207 10A -0.481492 Virtual: 11A 0.022956 12A 0.045568 13A 0.046722 14A 0.076233 15A 0.121679 16A 0.142562 17A 0.164039 18A 0.169286 19A 0.177451 20A 0.186650 21A 0.214930 22A 0.219554 23A 0.235372 24A 0.243593 25A 0.269821 26A 0.271869 27A 0.299453 28A 0.312904 29A 0.367593 30A 0.370127 31A 0.371909 32A 0.411671 33A 0.413545 34A 0.440831 35A 0.442748 36A 0.456962 37A 0.484933 38A 0.580594 39A 0.593426 40A 0.611733 41A 0.672283 42A 0.707217 43A 0.718634 44A 0.730828 45A 0.753963 46A 0.776347 47A 0.783792 48A 0.793088 49A 0.827765 50A 0.830984 51A 0.859440 52A 0.892132 53A 0.904903 54A 0.931533 55A 0.944715 56A 0.961598 57A 0.966309 58A 0.972374 59A 0.986832 60A 1.000161 61A 1.017484 62A 1.023568 63A 1.034442 64A 1.053325 65A 1.070149 66A 1.125885 67A 1.152410 68A 1.183981 69A 1.186398 70A 1.228611 71A 1.237637 72A 1.242073 73A 1.292437 74A 1.308612 75A 1.376343 76A 1.438607 77A 1.481093 78A 1.502424 79A 1.562259 80A 1.576247 81A 1.638385 82A 1.650403 83A 1.708567 84A 1.726624 85A 1.816102 86A 1.828504 87A 1.947854 88A 1.997446 89A 2.056416 90A 2.085849 91A 2.137052 92A 2.259092 93A 2.310765 94A 2.316497 95A 2.324181 96A 2.418773 97A 2.443155 98A 2.455762 99A 2.476232 100A 2.488075 101A 2.503813 102A 2.504369 103A 2.562282 104A 2.609892 105A 2.665261 106A 2.690941 107A 2.752580 108A 2.753242 109A 2.778359 110A 2.823549 111A 2.857791 112A 2.909856 113A 2.929248 114A 2.982209 115A 3.009958 116A 3.015809 117A 3.748134 118A 3.773201 119A 3.789623 120A 4.030254 121A 4.076626 122A 4.087816 123A 4.192055 124A 4.233802 125A 4.241038 126A 4.258881 127A 4.278449 128A 4.308767 129A 4.340695 130A 4.411009 131A 4.417569 132A 4.474580 133A 4.480834 134A 4.482150 135A 4.493630 136A 4.550952 137A 4.608853 138A 4.735419 139A 4.749422 140A 4.847192 141A 4.888072 142A 5.032290 143A 5.111570 144A 5.173026 145A 5.179970 146A 5.238789 147A 5.285653 148A 5.322758 149A 5.356672 150A 5.434594 151A 5.594198 152A 5.643760 153A 5.741986 154A 5.769214 155A 6.232785 156A 6.372459 157A 6.516192 158A 6.569602 159A 6.789744 160A 6.794794 161A 6.920163 162A 6.993169 163A 7.164512 164A 7.172532 165A 7.287101 166A 7.309473 167A 7.314026 168A 7.334293 169A 7.357201 170A 7.372748 171A 7.389078 172A 7.436356 173A 7.460395 174A 7.539702 175A 7.588866 176A 7.742080 177A 7.929096 178A 7.934392 179A 8.014851 180A 8.082681 181A 8.885577 182A 8.910681 183A 15.869583 184A 16.968737 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12667626250277 => Energetics <= Nuclear Repulsion Energy = 36.5512216731992439 One-Electron Energy = -282.4526838773784903 Two-Electron Energy = 93.7747859416764982 Total Energy = -152.1266762625027411 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: -0.0662 Y: -1.0669 Z: -0.0020 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: 0.0006 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: -0.0014 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: -0.0034 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:45 2019 Module time: user time = 64.11 seconds = 1.07 minutes system time = 2.77 seconds = 0.05 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 5245.51 seconds = 87.43 minutes system time = 272.07 seconds = 4.53 minutes total time = 434 seconds = 7.23 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 -0.001307474430 1.007825032070 O -0.062547420399 -1.422626787043 0.000133406122 15.994914619560 H 0.407210379079 -1.770238067950 -0.760583298769 1.007825032070 H 0.406721080122 -1.773240346137 0.759773521231 1.007825032070 Nuclear repulsion = 36.551221673199244 Reference energy = -152.126676262502770 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.431E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.724E-06 CGR 9 1 0 4.497E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266762625027695 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006807377706 [Eh] Opposite-Spin Energy = -0.4077207653774692 [Eh] Correlation Energy = -0.5394214461152398 [Eh] Total Energy = -152.6660977086179969 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002269125902 [Eh] SCS Opposite-Spin Energy = -0.4892649184529629 [Eh] SCS Correlation Energy = -0.5331651453655532 [Eh] SCS Total Energy = -152.6598414078683277 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003150597130 -0.002293405176 0.000019806927 2 0.002495904468 -0.000819969496 0.000001260081 3 0.000646763028 0.003354712611 -0.000047648980 4 0.003154384000 -0.002553213539 0.000026404308 5 -0.001574655236 0.001168895348 0.002083611696 6 -0.001571799130 0.001142980252 -0.002083434033 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:13:58 2019 Module time: user time = 201.06 seconds = 3.35 minutes system time = 9.47 seconds = 0.16 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 5382.46 seconds = 89.71 minutes system time = 278.77 seconds = 4.65 minutes total time = 447 seconds = 7.45 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 20 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 -0.000179157205 15.994914619560 H 0.406087651194 -1.771086300778 -0.758756732573 1.007825032070 H 0.407843808007 -1.772392113309 0.761600087427 1.007825032070 Running in c1 symmetry. Rotational constants: A = 7.30271 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218929.63961 B = 6368.00514 C = 6366.25268 [MHz] Nuclear repulsion = 36.551274651815390 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 184 184 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837022025E-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 0: -152.06442602083143 -1.52064e+02 6.79863e-02 @DF-RHF iter 1: -152.06251607418949 1.90995e-03 7.59200e-03 @DF-RHF iter 2: -152.11123486426209 -4.87188e-02 6.29049e-03 DIIS @DF-RHF iter 3: -152.12527116390922 -1.40363e-02 1.18224e-03 DIIS @DF-RHF iter 4: -152.12646789186635 -1.19673e-03 3.49375e-04 DIIS @DF-RHF iter 5: -152.12665356830894 -1.85676e-04 9.49024e-05 DIIS @DF-RHF iter 6: -152.12666834378015 -1.47755e-05 3.09704e-05 DIIS @DF-RHF iter 7: -152.12666897863994 -6.34860e-07 9.23129e-06 DIIS @DF-RHF iter 8: -152.12666906337668 -8.47367e-08 1.59646e-06 DIIS @DF-RHF iter 9: -152.12666906743991 -4.06322e-09 1.88346e-07 DIIS @DF-RHF iter 10: -152.12666906760643 -1.66523e-10 8.14610e-08 DIIS @DF-RHF iter 11: -152.12666906761578 -9.35074e-12 1.41181e-08 DIIS @DF-RHF iter 12: -152.12666906761638 -5.96856e-13 3.78874e-09 DIIS @DF-RHF iter 13: -152.12666906761635 2.84217e-14 8.60898e-10 DIIS @DF-RHF iter 14: -152.12666906761618 1.70530e-13 1.63646e-10 DIIS @DF-RHF iter 15: -152.12666906761623 -5.68434e-14 3.82021e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -20.591588 2A -20.535985 3A -1.379428 4A -1.322490 5A -0.742370 6A -0.694845 7A -0.613605 8A -0.558552 9A -0.531207 10A -0.481492 Virtual: 11A 0.022956 12A 0.045568 13A 0.046722 14A 0.076233 15A 0.121679 16A 0.142561 17A 0.164038 18A 0.169286 19A 0.177451 20A 0.186650 21A 0.214928 22A 0.219557 23A 0.235372 24A 0.243593 25A 0.269820 26A 0.271870 27A 0.299454 28A 0.312904 29A 0.367593 30A 0.370127 31A 0.371909 32A 0.411677 33A 0.413536 34A 0.440830 35A 0.442736 36A 0.456975 37A 0.484934 38A 0.580596 39A 0.593425 40A 0.611733 41A 0.672284 42A 0.707219 43A 0.718633 44A 0.730828 45A 0.753964 46A 0.776348 47A 0.783791 48A 0.793088 49A 0.827764 50A 0.830984 51A 0.859440 52A 0.892132 53A 0.904903 54A 0.931532 55A 0.944715 56A 0.961599 57A 0.966309 58A 0.972372 59A 0.986833 60A 1.000161 61A 1.017452 62A 1.023584 63A 1.034463 64A 1.053326 65A 1.070154 66A 1.125887 67A 1.152406 68A 1.183993 69A 1.186385 70A 1.228619 71A 1.237630 72A 1.242073 73A 1.292433 74A 1.308618 75A 1.376346 76A 1.438600 77A 1.481102 78A 1.502421 79A 1.562260 80A 1.576249 81A 1.638391 82A 1.650401 83A 1.708575 84A 1.726615 85A 1.816087 86A 1.828514 87A 1.947851 88A 1.997446 89A 2.056271 90A 2.085956 91A 2.137093 92A 2.259088 93A 2.310772 94A 2.316497 95A 2.324176 96A 2.418730 97A 2.443189 98A 2.455770 99A 2.476233 100A 2.488078 101A 2.503815 102A 2.504367 103A 2.562286 104A 2.609886 105A 2.665254 106A 2.690967 107A 2.752515 108A 2.753304 109A 2.778358 110A 2.823544 111A 2.857820 112A 2.909866 113A 2.929250 114A 2.982209 115A 3.009956 116A 3.015814 117A 3.748119 118A 3.772886 119A 3.789940 120A 4.030253 121A 4.076624 122A 4.087813 123A 4.191998 124A 4.233804 125A 4.241086 126A 4.258890 127A 4.278454 128A 4.308773 129A 4.340695 130A 4.411005 131A 4.417568 132A 4.474580 133A 4.480780 134A 4.482203 135A 4.493636 136A 4.550953 137A 4.608834 138A 4.735422 139A 4.749418 140A 4.847194 141A 4.888051 142A 5.032286 143A 5.111542 144A 5.172536 145A 5.180342 146A 5.238720 147A 5.285648 148A 5.322965 149A 5.356710 150A 5.434609 151A 5.594200 152A 5.643810 153A 5.742003 154A 5.769230 155A 6.232794 156A 6.372453 157A 6.516237 158A 6.569602 159A 6.789755 160A 6.794787 161A 6.920168 162A 6.993167 163A 7.164284 164A 7.172659 165A 7.287145 166A 7.309463 167A 7.313931 168A 7.334424 169A 7.357209 170A 7.372768 171A 7.389100 172A 7.436407 173A 7.460411 174A 7.539711 175A 7.588928 176A 7.742084 177A 7.927652 178A 7.935897 179A 8.014853 180A 8.082684 181A 8.885499 182A 8.910713 183A 15.869826 184A 16.968865 Final Occupation by Irrep: A DOCC [ 10 ] @DF-RHF Final Energy: -152.12666906761623 => Energetics <= Nuclear Repulsion Energy = 36.5512746518153904 One-Electron Energy = -282.4527652563186280 Two-Electron Energy = 93.7748215368870177 Total Energy = -152.1266690676162057 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: -0.0662 Y: -1.0669 Z: 0.0027 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: -0.0010 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: 0.0016 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: 0.0042 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:14:02 2019 Module time: user time = 65.56 seconds = 1.09 minutes system time = 2.87 seconds = 0.05 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5448.45 seconds = 90.81 minutes system time = 281.66 seconds = 4.69 minutes total time = 451 seconds = 7.52 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 -0.000179157205 15.994914619560 H 0.406087651194 -1.771086300778 -0.758756732573 1.007825032070 H 0.407843808007 -1.772392113309 0.761600087427 1.007825032070 Nuclear repulsion = 36.551274651815390 Reference energy = -152.126669067616234 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.431E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.724E-06 CGR 9 1 0 4.497E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266690676162341 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317005971542257 [Eh] Opposite-Spin Energy = -0.4077206637774026 [Eh] Correlation Energy = -0.5394212609316282 [Eh] Total Energy = -152.6660903285478526 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439001990514086 [Eh] SCS Opposite-Spin Energy = -0.4892647965328831 [Eh] SCS Correlation Energy = -0.5331649955842916 [Eh] SCS Total Energy = -152.6598340632005204 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003150675609 -0.002294278561 -0.000000803068 2 0.002495873880 -0.000819969168 0.000000280477 3 0.000646856950 0.003355670386 -0.000001957249 4 0.003168863561 -0.002564035175 -0.003234702633 5 -0.002580868849 0.001908779556 0.003713651476 6 -0.000580049932 0.000413832962 -0.000476469003 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:14:15 2019 Module time: user time = 204.38 seconds = 3.41 minutes system time = 9.28 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 5587.27 seconds = 93.12 minutes system time = 288.07 seconds = 4.80 minutes total time = 464 seconds = 7.73 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Loading displacement 21 of 21 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry O line 327 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3, 5-6 entry H line 36 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 30 Threads, 95367 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Running in cs symmetry. Rotational constants: A = 7.30273 B = 0.21241 C = 0.21236 [cm^-1] Rotational constants: A = 218930.21715 B = 6367.97833 C = 6366.28012 [MHz] Nuclear repulsion = 36.551239098585697 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-10 Density threshold = 1.00e-10 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/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3, 5-6 entry H line 70 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 115 115 0 0 0 0 A" 69 69 0 0 0 0 ------------------------------------------------------- Total 184 184 10 10 10 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 2.2837335049E-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 0: -151.93481342872192 -1.51935e+02 9.94366e-02 @DF-RHF iter 1: -152.06583278162179 -1.31019e-01 9.54117e-03 @DF-RHF iter 2: -152.11113429841907 -4.53015e-02 5.55416e-03 DIIS @DF-RHF iter 3: -152.12597495247260 -1.48407e-02 7.43576e-04 DIIS @DF-RHF iter 4: -152.12658681981759 -6.11867e-04 2.40087e-04 DIIS @DF-RHF iter 5: -152.12666817645209 -8.13566e-05 6.80575e-05 DIIS @DF-RHF iter 6: -152.12667587153805 -7.69509e-06 2.65475e-05 DIIS @DF-RHF iter 7: -152.12667641975918 -5.48221e-07 8.61479e-06 DIIS @DF-RHF iter 8: -152.12667649755539 -7.77962e-08 1.12983e-06 DIIS @DF-RHF iter 9: -152.12667650097188 -3.41649e-09 2.29790e-07 DIIS @DF-RHF iter 10: -152.12667650111260 -1.40716e-10 7.17507e-08 DIIS @DF-RHF iter 11: -152.12667650112019 -7.58860e-12 1.30281e-08 DIIS @DF-RHF iter 12: -152.12667650112033 -1.42109e-13 1.96738e-09 DIIS @DF-RHF iter 13: -152.12667650112093 -5.96856e-13 4.68307e-10 DIIS @DF-RHF iter 14: -152.12667650112081 1.13687e-13 1.37991e-10 DIIS @DF-RHF iter 15: -152.12667650112067 1.42109e-13 3.37342e-11 DIIS Energy converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -20.591589 2Ap -20.535985 3Ap -1.379424 4Ap -1.322490 1App -0.742369 5Ap -0.694845 6Ap -0.613606 7Ap -0.558552 8Ap -0.531207 2App -0.481492 Virtual: 9Ap 0.022956 3App 0.045568 10Ap 0.046722 11Ap 0.076233 12Ap 0.121679 13Ap 0.142562 14Ap 0.164038 4App 0.169286 5App 0.177451 15Ap 0.186650 16Ap 0.214930 6App 0.219554 17Ap 0.235372 18Ap 0.243593 7App 0.269821 19Ap 0.271869 20Ap 0.299453 8App 0.312904 9App 0.367594 21Ap 0.370126 22Ap 0.371909 10App 0.411678 23Ap 0.413538 24Ap 0.440830 25Ap 0.442749 11App 0.456963 26Ap 0.484933 27Ap 0.580596 12App 0.593425 28Ap 0.611733 29Ap 0.672283 13App 0.707217 30Ap 0.718633 31Ap 0.730828 14App 0.753964 15App 0.776348 32Ap 0.783791 33Ap 0.793089 34Ap 0.827766 16App 0.830982 35Ap 0.859439 36Ap 0.892133 17App 0.904902 37Ap 0.931533 18App 0.944716 38Ap 0.961599 19App 0.966309 39Ap 0.972374 40Ap 0.986833 41Ap 1.000162 20App 1.017484 42Ap 1.023568 21App 1.034442 43Ap 1.053325 22App 1.070149 23App 1.125887 44Ap 1.152410 45Ap 1.183994 24App 1.186386 25App 1.228617 46Ap 1.237629 47Ap 1.242073 48Ap 1.292438 26App 1.308609 49Ap 1.376346 50Ap 1.438605 27App 1.481099 51Ap 1.502417 28App 1.562260 52Ap 1.576247 29App 1.638390 53Ap 1.650401 30App 1.708576 54Ap 1.726616 55Ap 1.816105 31App 1.828504 56Ap 1.947854 57Ap 1.997448 32App 2.056425 58Ap 2.085845 59Ap 2.137053 60Ap 2.259091 33App 2.310766 34App 2.316497 61Ap 2.324175 62Ap 2.418773 35App 2.443155 63Ap 2.455763 64Ap 2.476233 65Ap 2.488080 66Ap 2.503823 36App 2.504356 37App 2.562282 67Ap 2.609890 68Ap 2.665259 38App 2.690940 69Ap 2.752614 39App 2.753210 70Ap 2.778358 71Ap 2.823555 40App 2.857792 41App 2.909858 72Ap 2.929249 73Ap 2.982205 42App 3.009957 74Ap 3.015811 75Ap 3.748136 43App 3.773202 76Ap 3.789626 44App 4.030259 77Ap 4.076625 45App 4.087813 78Ap 4.192056 79Ap 4.233804 46App 4.241041 80Ap 4.258883 47App 4.278450 81Ap 4.308769 48App 4.340695 82Ap 4.411013 49App 4.417564 50App 4.474581 83Ap 4.480837 51App 4.482148 84Ap 4.493629 85Ap 4.550951 52App 4.608854 86Ap 4.735423 87Ap 4.749423 88Ap 4.847198 53App 4.888075 89Ap 5.032290 54App 5.111570 55App 5.173031 90Ap 5.179971 56App 5.238786 57App 5.285670 91Ap 5.322749 92Ap 5.356670 93Ap 5.434594 58App 5.594210 94Ap 5.643758 95Ap 5.741986 96Ap 5.769217 97Ap 6.232786 98Ap 6.372470 59App 6.516187 99Ap 6.569602 60App 6.789756 100Ap 6.794783 101Ap 6.920167 102Ap 6.993171 61App 7.164511 103Ap 7.172534 62App 7.287102 63App 7.309473 64App 7.314028 104Ap 7.334297 65App 7.357201 105Ap 7.372751 106Ap 7.389079 66App 7.436358 107Ap 7.460392 67App 7.539704 108Ap 7.588867 109Ap 7.742081 110Ap 7.929111 68App 7.934385 111Ap 8.014851 112Ap 8.082684 69App 8.885591 113Ap 8.910679 114Ap 15.869605 115Ap 16.968785 Final Occupation by Irrep: Ap App DOCC [ 8, 2 ] @DF-RHF Final Energy: -152.12667650112067 => Energetics <= Nuclear Repulsion Energy = 36.5512390985856968 One-Electron Energy = -282.4527147943683758 Two-Electron Energy = 93.7747991946619663 Total Energy = -152.1266765011206985 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: -0.0662 Y: -1.0669 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0299 Y: -0.0012 Z: 0.0000 Dipole Moment: [e a0] X: -0.0363 Y: -1.0682 Z: 0.0000 Total: 1.0688 Dipole Moment: [D] X: -0.0923 Y: -2.7150 Z: 0.0000 Total: 2.7166 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:14:19 2019 Module time: user time = 65.33 seconds = 1.09 minutes system time = 2.50 seconds = 0.04 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 5653.05 seconds = 94.22 minutes system time = 290.59 seconds = 4.84 minutes total time = 468 seconds = 7.80 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 4 entry O line 264 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 2-3, 5-6 entry H line 30 file /home/john/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 30 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 2 10 8 174 174 0 -------------------------------------------------------- ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.066999469601 1.494360032957 0.000000000000 15.994914619560 H -0.815733940399 1.865871682957 0.000000000000 1.007825032070 H -0.068854770399 0.539148062957 0.000000000000 1.007825032070 O -0.062547420399 -1.422626787043 0.000000000000 15.994914619560 H 0.406965729601 -1.771739207043 -0.760178410000 1.007825032070 H 0.406965729601 -1.771739207043 0.760178410000 1.007825032070 Nuclear repulsion = 36.551239098585697 Reference energy = -152.126676501120670 ==> Basis Set <== 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 ==> CGRSolver (by Rob Parrish) <== Number of roots = 1 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => 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 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 1 4.603E-02 CGR 2 0 1 2.086E-02 CGR 3 0 1 3.352E-03 CGR 4 0 1 5.463E-04 CGR 5 0 1 1.593E-04 CGR 6 0 1 5.431E-05 CGR 7 0 1 1.333E-05 CGR 8 0 1 1.724E-06 CGR 9 1 0 4.497E-07 CGRSolver converged. ==> DFCorrGrad: Density-Fitted Correlated Gradients <== OpenMP threads: 30 Integrals threads: 30 Memory (MB): 71525 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => 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 ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -152.1266765011206701 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1317006476127960 [Eh] Opposite-Spin Energy = -0.4077206580668775 [Eh] Correlation Energy = -0.5394213056796735 [Eh] Total Energy = -152.6660978068003374 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0439002158709320 [Eh] SCS Opposite-Spin Energy = -0.4892647896802529 [Eh] SCS Correlation Energy = -0.5331650055511850 [Eh] SCS Total Energy = -152.6598415066718530 [Eh] ----------------------------------------------------------- -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003150675137 -0.002294276804 0.000000000010 2 0.002495874748 -0.000819970421 -0.000000000004 3 0.000646854326 0.003355663456 -0.000000000004 4 0.003155499528 -0.002554072475 0.000000000287 5 -0.001573776692 0.001156328086 0.002084781794 6 -0.001573776773 0.001156328159 -0.002084782083 *** tstop() called on john-Precision-T5600 at Wed Apr 24 06:14:32 2019 Module time: user time = 204.54 seconds = 3.41 minutes system time = 9.05 seconds = 0.15 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 5792.26 seconds = 96.54 minutes system time = 297.14 seconds = 4.95 minutes total time = 481 seconds = 8.02 minutes ------------------------------------------------------------- Computing second-derivative from gradients using projected, symmetry-adapted, cartesian coordinates (fd_freq_1). 21 gradients passed in, including the reference geometry. Generating complete list of displacements from unique ones. Operation 2 takes plus displacements of irrep A" to minus ones. ------------------------------------------------------------- ==> Harmonic Vibrational Analysis <== non-mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) projection of translations (True) and rotations (True) removed 6 degrees of freedom (6) total projector: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (0) pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000i [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0000 [cm^-1] pre-proj low-frequency mode: 0.0001 [cm^-1] pre-proj all modes:['161.2804i' '151.0263i' '137.3978i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '0.0001' '166.2692' '286.4422' '582.6703' '1619.7149' '1640.2565' '3767.9966' '3852.4001' '3953.2835' '3976.0455'] projected mass-weighted Hessian: Symmetric? True Hermitian? True Lin Dep Dim? 6 (6) post-proj low-frequency mode: 161.2804i [cm^-1] (V) post-proj low-frequency mode: 151.0263i [cm^-1] (V) post-proj low-frequency mode: 137.3978i [cm^-1] (V) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000i [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0000 [cm^-1] (TR) post-proj low-frequency mode: 0.0001 [cm^-1] (TR) post-proj all modes:['161.2804i' '151.0263i' '137.3978i' '0.0000i' '0.0000i' '0.0000' '0.0000' '0.0000' '0.0001' '166.2692' '286.4422' '582.6703' '1619.7149' '1640.2565' '3767.9966' '3852.4001' '3953.2835' '3976.0455'] Vibration 1 2 3 Freq [cm^-1] 161.2804i 151.0263i 137.3978i Irrep App Ap App Reduced mass [u] 1.0718 1.0946 1.0328 Force const [mDyne/A] -0.0164 -0.0147 -0.0115 Turning point v=0 [a0] 0.0000 0.0000 0.0000 RMS dev v=0 [a0 u^1/2] 0.0000 0.0000 0.0000 Char temp [K] 0.0000 0.0000 0.0000 ---------------------------------------------------------------------------------- 1 O 0.00 -0.00 -0.07 0.01 -0.04 -0.00 -0.00 0.00 -0.00 2 H 0.00 0.00 0.62 0.16 0.30 0.00 -0.00 -0.00 0.53 3 H -0.00 -0.00 0.22 -0.34 0.01 -0.00 0.00 -0.00 -0.32 4 O -0.00 -0.00 0.01 -0.05 -0.05 -0.00 0.00 0.00 -0.04 5 H 0.36 0.38 0.05 0.37 0.50 0.00 0.11 -0.48 0.25 6 H -0.36 -0.38 0.05 0.37 0.50 -0.00 -0.11 0.48 0.25 Vibration 10 11 12 Freq [cm^-1] 166.2692 286.4422 582.6703 Irrep Ap Ap App Reduced mass [u] 7.0432 1.0802 1.0403 Force const [mDyne/A] 0.1147 0.0522 0.2081 Turning point v=0 [a0] 0.3206 0.6238 0.4457 RMS dev v=0 [a0 u^1/2] 0.6017 0.4584 0.3214 Char temp [K] 239.2241 412.1259 838.3315 ---------------------------------------------------------------------------------- 1 O -0.01 -0.44 0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.03 2 H -0.01 -0.44 0.00 0.26 0.60 -0.00 0.00 0.00 -0.03 3 H 0.01 -0.45 0.00 -0.60 0.05 -0.00 -0.00 0.00 0.92 4 O 0.02 0.46 0.00 0.06 0.02 -0.00 0.00 -0.00 -0.04 5 H -0.10 0.31 -0.01 -0.17 -0.26 -0.00 -0.02 -0.26 0.07 6 H -0.10 0.31 0.01 -0.17 -0.26 0.00 0.02 0.26 0.07 Vibration 13 14 15 Freq [cm^-1] 1619.7149 1640.2565 3767.9966 Irrep Ap Ap Ap Reduced mass [u] 1.0840 1.0773 1.0523 Force const [mDyne/A] 1.6755 1.7077 8.8025 Turning point v=0 [a0] 0.2619 0.2610 0.1743 RMS dev v=0 [a0 u^1/2] 0.1928 0.1916 0.1264 Char temp [K] 2330.4056 2359.9603 5421.2999 ---------------------------------------------------------------------------------- 1 O -0.01 -0.01 -0.00 -0.06 -0.03 0.00 -0.03 -0.05 -0.00 2 H 0.06 0.14 -0.00 0.26 0.59 -0.00 0.30 -0.17 -0.00 3 H 0.17 -0.02 -0.00 0.72 -0.10 0.00 0.09 0.93 0.00 4 O -0.05 0.04 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 5 H 0.43 -0.33 0.42 -0.09 0.09 -0.10 -0.03 0.03 0.06 6 H 0.43 -0.33 -0.42 -0.09 0.09 0.10 -0.03 0.03 -0.06 Vibration 16 17 18 Freq [cm^-1] 3852.4001 3953.2835 3976.0455 Irrep Ap Ap App Reduced mass [u] 1.0447 1.0752 1.0820 Force const [mDyne/A] 9.1353 9.9004 10.0777 Turning point v=0 [a0] 0.1730 0.1683 0.1673 RMS dev v=0 [a0 u^1/2] 0.1250 0.1234 0.1230 Char temp [K] 5542.7376 5687.8860 5720.6355 ---------------------------------------------------------------------------------- 1 O 0.00 0.00 0.00 -0.05 0.05 -0.00 0.00 -0.00 -0.00 2 H -0.06 0.03 -0.00 0.86 -0.38 -0.00 -0.00 0.00 -0.00 3 H -0.00 -0.09 -0.00 -0.07 -0.33 -0.00 0.00 0.00 -0.00 4 O 0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 5 H -0.31 0.24 0.58 -0.01 0.01 0.02 -0.35 0.26 0.56 6 H -0.31 0.24 -0.58 -0.01 0.01 -0.02 0.35 -0.26 0.56 ==> Thermochemistry Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 36.674 [cal/(mol K)] 153.446 [J/(mol K)] 0.05844446 [mEh/K] (mol. weight = 36.0211 [u], P = 101325.00 [Pa]) Rotational S 21.121 [cal/(mol K)] 88.369 [J/(mol K)] 0.03365787 [mEh/K] (symmetry no. = 1) Vibrational S 4.466 [cal/(mol K)] 18.686 [J/(mol K)] 0.00711721 [mEh/K] Total S 62.261 [cal/(mol K)] 260.501 [J/(mol K)] 0.09921954 [mEh/K] Correction S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 4.746 [cal/(mol K)] 19.858 [J/(mol K)] 0.00756342 [mEh/K] Total Cv 10.708 [cal/(mol K)] 44.801 [J/(mol K)] 0.01706387 [mEh/K] Correction Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791704 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 4.746 [cal/(mol K)] 19.858 [J/(mol K)] 0.00756342 [mEh/K] Total Cp 12.695 [cal/(mol K)] 53.116 [J/(mol K)] 0.02023068 [mEh/K] Correction Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] ==> Thermochemistry Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -152.66609781 [Eh] Zero-point energy, ZPE_vib = Sum_i nu_i / 2 Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Vibrational ZPE 28.370 [kcal/mol] 118.700 [kJ/mol] 0.04521041 [Eh] 9922.536 [cm^-1] Correction ZPE 28.370 [kcal/mol] 118.700 [kJ/mol] 0.04521041 [Eh] 9922.536 [cm^-1] Total ZPE, Electronic energy at 0 [K] -152.62088740 [Eh] Thermal Energy, E (includes ZPE) Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational E 29.141 [kcal/mol] 121.925 [kJ/mol] 0.04643876 [Eh] Correction E 30.918 [kcal/mol] 129.362 [kJ/mol] 0.04927132 [Eh] Total E, Electronic energy at 298.15 [K] -152.61682649 [Eh] Enthalpy, H_trans = E_trans + k_B * T Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational H 29.141 [kcal/mol] 121.925 [kJ/mol] 0.04643876 [Eh] Correction H 31.511 [kcal/mol] 131.841 [kJ/mol] 0.05021551 [Eh] Total H, Enthalpy at 298.15 [K] -152.61588230 [Eh] Gibbs free energy, G = H - T * S Electronic G 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational G -9.453 [kcal/mol] -39.553 [kJ/mol] -0.01506475 [Eh] Rotational G -5.408 [kcal/mol] -22.629 [kJ/mol] -0.00861882 [Eh] Vibrational G 27.809 [kcal/mol] 116.354 [kJ/mol] 0.04431677 [Eh] Correction G 12.948 [kcal/mol] 54.172 [kJ/mol] 0.02063320 [Eh] Total G, Free enthalpy at 298.15 [K] -152.64546461 [Eh] Psi4 stopped on: Wednesday, 24 April 2019 06:14AM Psi4 wall time for execution: 0:08:01.91 *** Psi4 exiting successfully. 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