----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Wednesday, 24 March 2021 10:35AM Process ID: 107785 Host: warshel PSIDATADIR: /usr/local/Psi4-1.3.2/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 1000MB molecule dimer { 0 1 C -7.31946336 1.04157069 -0.10129091 H -6.23303336 1.08651069 -0.10481091 H -7.70284336 0.63852069 0.83301909 H -7.70285336 0.49833069 -0.96167091 I -8.03922336 3.07115069 -0.25989091 -- 0 2 Rb -6.599876640 -0.987520690 0.057270910 } set { basis def2-svp freeze_core True scf_type out_of_core } set reference rohf energy('sapt0') -------------------------------------------------------------------------- Memory set to 953.674 MiB by Python driver. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1 entry C line 90 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 2-4 entry H line 15 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 5 entry I line 1687 (ECP: line 2788) file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 6 entry RB line 1172 (ECP: line 2396) file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.131886967904 -0.371895134348 0.029061576501 12.000000000000 H 1.218316967904 -0.326955134348 0.025541576501 1.007825032230 H -0.251493032096 -0.774945134348 0.963371576501 1.007825032230 H -0.251503032096 -0.915135134348 -0.831318423499 1.007825032230 I -0.587873032096 1.657684865652 -0.129538423499 126.904471900000 RB 0.851473687904 -2.400986514348 0.187623396501 84.911789737900 Running in c1 symmetry. Rotational constants: A = 5.16169 B = 0.01767 C = 0.01767 [cm^-1] Rotational constants: A = 154743.62550 B = 529.85094 C = 529.85093 [MHz] Nuclear repulsion = 108.742801767799691 Charge = 0 Multiplicity = 2 Electrons = 43 Nalpha = 22 Nbeta = 21 ==> Algorithm <== SCF Algorithm Type is OUT_OF_CORE. 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: DEF2-SVP Blend: DEF2-SVP Number of shells: 35 Number of basis function: 79 Number of Cartesian functions: 84 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 8 Number of ECP primitives: 39 Number of ECP core electrons: 56 Max angular momentum: 3 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 79 79 0 0 0 0 ------------------------------------------------------- Total 79 79 22 21 21 1 ------------------------------------------------------- ==> Integral Setup <== ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 715 Schwarz Cutoff: 1E-12 Minimum eigenvalue in the overlap matrix is 7.3450436235E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @ROHF iter SAD: -356.22677980652384 -3.56227e+02 0.00000e+00 @ROHF iter 1: -359.61831701481333 -3.39154e+00 5.48125e-03 DIIS @ROHF iter 2: -359.76735209335408 -1.49035e-01 4.04822e-03 DIIS @ROHF iter 3: -359.89099597231041 -1.23644e-01 8.12240e-04 DIIS @ROHF iter 4: -359.90250987487644 -1.15139e-02 3.33943e-04 DIIS @ROHF iter 5: -359.90464296563198 -2.13309e-03 1.11623e-04 DIIS @ROHF iter 6: -359.90511740138436 -4.74436e-04 4.31338e-05 DIIS @ROHF iter 7: -359.90520414343490 -8.67421e-05 1.31710e-05 DIIS @ROHF iter 8: -359.90521155245568 -7.40902e-06 3.33478e-06 DIIS @ROHF iter 9: -359.90521197783028 -4.25375e-07 1.04991e-06 DIIS @ROHF iter 10: -359.90521202349458 -4.56643e-08 3.16770e-07 DIIS @ROHF iter 11: -359.90521202827131 -4.77672e-09 8.91613e-08 DIIS @ROHF iter 12: -359.90521202859702 -3.25713e-10 1.40569e-08 DIIS @ROHF iter 13: -359.90521202860225 -5.22959e-12 2.26004e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.333499 2A -7.743938 3A -5.600645 4A -5.588036 5A -5.588036 6A -2.296084 7A -2.290584 8A -2.290584 9A -2.277624 10A -2.277624 11A -1.596499 12A -1.078936 13A -0.903387 14A -0.832063 15A -0.832062 16A -0.769771 17A -0.660880 18A -0.660878 19A -0.474581 20A -0.378725 21A -0.378724 Singly Occupied: 22A -0.057026 Virtual: 23A 0.029652 24A 0.029652 25A 0.035837 26A 0.061570 27A 0.069678 28A 0.069678 29A 0.084314 30A 0.084314 31A 0.090251 32A 0.110785 33A 0.220447 34A 0.231887 35A 0.231888 36A 0.385824 37A 0.385824 38A 0.403174 39A 0.403174 40A 0.462060 41A 0.473029 42A 0.473031 43A 0.502452 44A 0.507363 45A 0.507366 46A 0.519640 47A 0.596432 48A 0.596432 49A 0.608604 50A 0.618866 51A 0.618866 52A 0.789964 53A 0.789965 54A 0.793385 55A 0.885797 56A 0.885799 57A 0.892264 58A 0.918028 59A 1.099372 60A 1.355024 61A 1.494501 62A 1.494503 63A 1.687018 64A 1.943928 65A 1.943931 66A 2.120276 67A 2.200734 68A 2.200739 69A 2.418007 70A 2.678012 71A 2.678019 72A 3.003563 73A 3.180878 74A 3.180886 75A 19.188128 76A 19.188129 77A 19.488707 78A 19.734058 79A 56.527906 Final Occupation by Irrep: A DOCC [ 21 ] SOCC [ 1 ] @ROHF Final Energy: -359.90521202860225 => Energetics <= Nuclear Repulsion Energy = 108.7428017677996905 One-Electron Energy = -825.4521366135264770 Two-Electron Energy = 356.8041228171244938 Total Energy = -359.9052120286022500 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: -10.4444 Y: 29.4511 Z: -2.3015 Electronic Dipole Moment: [e a0] X: 10.4257 Y: -29.3985 Z: 2.2974 Dipole Moment: [e a0] X: -0.0186 Y: 0.0525 Z: -0.0041 Total: 0.0559 Dipole Moment: [D] X: -0.0474 Y: 0.1336 Z: -0.0105 Total: 0.1421 *** tstop() called on warshel at Wed Mar 24 10:36:16 2021 Module time: user time = 25.79 seconds = 0.43 minutes system time = 2.55 seconds = 0.04 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 25.79 seconds = 0.43 minutes system time = 2.55 seconds = 0.04 minutes total time = 17 seconds = 0.28 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1 entry C line 90 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 2-4 entry H line 15 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 5 entry I line 1687 (ECP: line 2788) file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 6 entry RB line 1172 (ECP: line 2396) file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.131886967904 -0.371895134348 0.029061576501 12.000000000000 H 1.218316967904 -0.326955134348 0.025541576501 1.007825032230 H -0.251493032096 -0.774945134348 0.963371576501 1.007825032230 H -0.251503032096 -0.915135134348 -0.831318423499 1.007825032230 I -0.587873032096 1.657684865652 -0.129538423499 126.904471900000 Gh(RB) 0.851473687904 -2.400986514348 0.187623396501 84.911789737900 Running in c1 symmetry. Rotational constants: A = 5.16169 B = 0.01767 C = 0.01767 [cm^-1] Rotational constants: A = 154743.62550 B = 529.85094 C = 529.85093 [MHz] Nuclear repulsion = 61.167963366023450 Charge = 0 Multiplicity = 1 Electrons = 34 Nalpha = 17 Nbeta = 17 ==> Algorithm <== SCF Algorithm Type is OUT_OF_CORE. 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: DEF2-SVP Blend: DEF2-SVP Number of shells: 35 Number of basis function: 79 Number of Cartesian functions: 84 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 8 Number of ECP primitives: 39 Number of ECP core electrons: 28 Max angular momentum: 3 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 79 79 0 0 0 0 ------------------------------------------------------- Total 79 79 17 17 17 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 715 Schwarz Cutoff: 1E-12 Minimum eigenvalue in the overlap matrix is 7.3450436235E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @ROHF iter SAD: -332.35190722474835 -3.32352e+02 0.00000e+00 @ROHF iter 1: -336.12148234594480 -3.76958e+00 3.56531e-03 DIIS @ROHF iter 2: -336.21488809504393 -9.34057e-02 1.43254e-03 DIIS @ROHF iter 3: -336.22628418498317 -1.13961e-02 2.70184e-04 DIIS @ROHF iter 4: -336.22744877027816 -1.16459e-03 1.35395e-04 DIIS @ROHF iter 5: -336.22761763496726 -1.68865e-04 3.01181e-05 DIIS @ROHF iter 6: -336.22764132619204 -2.36912e-05 9.24688e-06 DIIS @ROHF iter 7: -336.22764352843518 -2.20224e-06 1.56641e-06 DIIS @ROHF iter 8: -336.22764358195434 -5.35192e-08 3.27020e-07 DIIS @ROHF iter 9: -336.22764358419084 -2.23650e-09 4.85309e-08 DIIS @ROHF iter 10: -336.22764358425684 -6.59952e-11 1.55737e-08 DIIS @ROHF iter 11: -336.22764358426627 -9.43601e-12 4.70566e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.291347 2A -7.724189 3A -5.580581 4A -5.568482 5A -5.568482 6A -2.275937 7A -2.270666 8A -2.270666 9A -2.258219 10A -2.258219 11A -0.990908 12A -0.835717 13A -0.606994 14A -0.606992 15A -0.458246 16A -0.358377 17A -0.358376 Singly Occupied: Virtual: 18A 0.016497 19A 0.047331 20A 0.047331 21A 0.054954 22A 0.087064 23A 0.087064 24A 0.087818 25A 0.097217 26A 0.097217 27A 0.104716 28A 0.138201 29A 0.276815 30A 0.276816 31A 0.280656 32A 0.382654 33A 0.382659 34A 0.444934 35A 0.475259 36A 0.517066 37A 0.517068 38A 0.530931 39A 0.605282 40A 0.605283 41A 0.626626 42A 0.629699 43A 0.629699 44A 0.770176 45A 0.770183 46A 0.866557 47A 0.873365 48A 0.873370 49A 0.898275 50A 0.898278 51A 0.922207 52A 0.961447 53A 0.961451 54A 1.062303 55A 1.142498 56A 1.294298 57A 1.607729 58A 1.607731 59A 1.757258 60A 2.021688 61A 2.021691 62A 2.141030 63A 2.199122 64A 2.199125 65A 2.270532 66A 2.270615 67A 2.270619 68A 2.655697 69A 2.751300 70A 2.751306 71A 3.002658 72A 3.170495 73A 3.239916 74A 3.239923 75A 19.207578 76A 19.207578 77A 19.542475 78A 35.459783 79A 56.547563 Final Occupation by Irrep: A DOCC [ 17 ] SOCC [ 0 ] @ROHF Final Energy: -336.22764358426627 => Energetics <= Nuclear Repulsion Energy = 61.1679633660234501 One-Electron Energy = -692.2264189661785849 Two-Electron Energy = 294.8308120158889096 Total Energy = -336.2276435842662750 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: -24.9258 Y: 70.2859 Z: -5.4925 Electronic Dipole Moment: [e a0] X: 25.1949 Y: -71.0446 Z: 5.5518 Dipole Moment: [e a0] X: 0.2690 Y: -0.7587 Z: 0.0593 Total: 0.8071 Dipole Moment: [D] X: 0.6839 Y: -1.9283 Z: 0.1507 Total: 2.0515 *** tstop() called on warshel at Wed Mar 24 10:36:35 2021 Module time: user time = 23.43 seconds = 0.39 minutes system time = 2.62 seconds = 0.04 minutes total time = 19 seconds = 0.32 minutes Total time: user time = 49.23 seconds = 0.82 minutes system time = 5.17 seconds = 0.09 minutes total time = 36 seconds = 0.60 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1 entry C line 90 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 2-4 entry H line 15 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 5 entry I line 1687 (ECP: line 2788) file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs atoms 6 entry RB line 1172 (ECP: line 2396) file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 4 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.131886967904 -0.371895134348 0.029061576501 12.000000000000 Gh(H) 1.218316967904 -0.326955134348 0.025541576501 1.007825032230 Gh(H) -0.251493032096 -0.774945134348 0.963371576501 1.007825032230 Gh(H) -0.251503032096 -0.915135134348 -0.831318423499 1.007825032230 Gh(I) -0.587873032096 1.657684865652 -0.129538423499 126.904471900000 RB 0.851473687904 -2.400986514348 0.187623396501 84.911789737900 Running in c1 symmetry. Rotational constants: A = 5.16169 B = 0.01767 C = 0.01767 [cm^-1] Rotational constants: A = 154743.62550 B = 529.85094 C = 529.85093 [MHz] Nuclear repulsion = 0.000000000000000 Charge = 0 Multiplicity = 2 Electrons = 9 Nalpha = 5 Nbeta = 4 ==> Algorithm <== SCF Algorithm Type is OUT_OF_CORE. 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: DEF2-SVP Blend: DEF2-SVP Number of shells: 35 Number of basis function: 79 Number of Cartesian functions: 84 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 8 Number of ECP primitives: 39 Number of ECP core electrons: 28 Max angular momentum: 3 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 79 79 0 0 0 0 ------------------------------------------------------- Total 79 79 5 4 4 1 ------------------------------------------------------- ==> Integral Setup <== ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 715 Schwarz Cutoff: 1E-12 Minimum eigenvalue in the overlap matrix is 7.3450436235E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @ROHF iter SAD: -23.18751088882750 -2.31875e+01 0.00000e+00 @ROHF iter 1: -23.78705427503659 -5.99543e-01 1.32869e-03 DIIS @ROHF iter 2: -23.80189528785482 -1.48410e-02 1.24659e-04 DIIS @ROHF iter 3: -23.80202797652971 -1.32689e-04 1.72736e-05 DIIS @ROHF iter 4: -23.80203399076057 -6.01423e-06 2.56195e-06 DIIS @ROHF iter 5: -23.80203421163374 -2.20873e-07 6.78851e-07 DIIS @ROHF iter 6: -23.80203423215485 -2.05211e-08 2.62687e-07 DIIS @ROHF iter 7: -23.80203423651059 -4.35573e-09 6.46896e-08 DIIS @ROHF iter 8: -23.80203423671517 -2.04587e-10 7.59413e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -1.577182 2A -0.809016 3A -0.808947 4A -0.808947 Singly Occupied: 5A -0.058174 Virtual: 6A 0.032014 7A 0.032014 8A 0.032665 9A 0.062481 10A 0.077032 11A 0.077032 12A 0.077714 13A 0.077714 14A 0.078013 15A 0.180065 16A 0.223284 17A 0.248298 18A 0.248299 19A 0.284530 20A 0.284530 21A 0.341202 22A 0.363955 23A 0.390649 24A 0.390649 25A 0.430546 26A 0.430546 27A 0.526272 28A 0.540818 29A 0.540826 30A 0.555082 31A 0.555083 32A 0.588452 33A 0.680765 34A 0.994033 35A 1.078264 36A 1.078417 37A 1.078417 38A 1.130159 39A 1.130160 40A 1.200513 41A 1.200513 42A 1.235627 43A 1.328222 44A 1.542441 45A 1.542443 46A 1.544770 47A 1.921374 48A 2.047618 49A 2.047620 50A 2.113421 51A 2.123963 52A 2.123965 53A 2.406911 54A 2.406917 55A 2.643503 56A 2.788734 57A 3.160629 58A 3.160634 59A 3.215266 60A 3.484019 61A 3.484023 62A 4.043234 63A 5.182067 64A 5.182092 65A 7.850283 66A 7.850283 67A 7.997618 68A 9.385344 69A 10.260236 70A 10.260237 71A 10.342585 72A 10.342587 73A 10.648327 74A 19.518416 75A 19.701175 76A 54.148479 77A 54.148480 78A 54.745340 79A 128.732806 Final Occupation by Irrep: A DOCC [ 4 ] SOCC [ 1 ] @ROHF Final Energy: -23.80203423671517 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -39.4560709877293760 Two-Electron Energy = 15.6540367510142033 Total Energy = -23.8020342367151727 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: 14.4815 Y: -40.8349 Z: 3.1910 Electronic Dipole Moment: [e a0] X: -14.5071 Y: 40.9072 Z: -3.1967 Dipole Moment: [e a0] X: -0.0257 Y: 0.0723 Z: -0.0057 Total: 0.0770 Dipole Moment: [D] X: -0.0652 Y: 0.1839 Z: -0.0144 Total: 0.1956 *** tstop() called on warshel at Wed Mar 24 10:36:49 2021 Module time: user time = 19.34 seconds = 0.32 minutes system time = 1.71 seconds = 0.03 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 68.58 seconds = 1.14 minutes system time = 6.88 seconds = 0.11 minutes total time = 50 seconds = 0.83 minutes Coupled induction not available for ROHF. Proceeding with uncoupled induction only. Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (DEF2-SVP AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1 entry C line 153 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp-ri.gbs atoms 2-4 entry H line 22 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp-ri.gbs atoms 5 entry I line 2912 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp-ri.gbs atoms 6 entry RB line 1945 file /usr/local/Psi4-1.3.2/share/psi4/basis/def2-svp-ri.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Sizes <== => Resources <= Memory [MiB]: 858 => Orbital Ranges <= ------------------ Range M_A M_B ------------------ natom 5 1 nso 79 79 ------------------ Alpha orbitals ------------------ nmo 79 79 nocc 17 5 nvir 62 74 nfocc 5 4 naocc 12 1 navir 62 74 nfvir 0 0 ------------------ Beta orbitals ------------------ nmo 79 79 nocc 17 4 nvir 62 75 nfocc 5 4 naocc 12 0 navir 62 75 nfvir 0 0 ------------------ => Primary Basis Set <= Basis Set: DEF2-SVP Blend: DEF2-SVP Number of shells: 35 Number of basis function: 79 Number of Cartesian functions: 84 Spherical Harmonics?: true Max angular momentum: 2 Core potential: DEF2-SVP Number of shells: 8 Number of ECP primitives: 39 Number of ECP core electrons: 56 Max angular momentum: 3 SCF TERMS: ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 857 Schwarz Cutoff: 1E-12 Elst10,r = -0.060412809495 H Exch10 = 0.211769576965 H Exch10(S^2) = 0.190483162322 H Exch10(S^2) DM = 0.190483162322 H Ind20,u (A<-B) = -0.031395556264 H Ind20,u (B<-A) = -0.125363497949 H Ind20,u = -0.156759054213 H Exch-Ind20,u (A<-B) = 0.017563655103 H Exch-Ind20,u (B<-A) = 0.098341728913 H Exch-Ind20,u = 0.115905384016 H PT2 TERMS: DFHelper Memory: AOs need 0.015 GiB; user supplied 0.838 GiB. Using in-core AOs.