----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.5 release Git: Rev {HEAD} e9f4d6d D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 01 January 2022 02:42PM Process ID: 323389 Host: mslab-HP-ProDesk-400-G7-Microtower-PC PSIDATADIR: /home/mslab/miniconda3/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 12 gb set_num_threads(8) molecule { C 0.000000000 -0.063744210 2.420540900 C 0.000000000 0.781335720 -1.135439120 H 0.000000000 1.021693960 2.342380380 H 0.888283070 -0.461319110 1.933071940 H -0.888283070 -0.461319110 1.933071940 H 0.000000000 -0.353636060 3.469451950 H 0.000000000 1.374653490 -2.051144420 H -0.880430020 1.063105540 -0.555809180 symmetry c1 units angstrom } set { basis def2-qzvppd } set { scf_type direct DFCC False Freeze_core True reference rhf } scf_en, scf_wfn = energy('scf', return_wfn=True) fchk(scf_wfn, 'test_ethane_scf.fchk') ccsd_en, ccsd_wfn = properties('ccsd',properties=['polarizability'], return_wfn=True, ref_wfn=scf_wfn) fchk(ccsd_wfn, 'test_ethane_ccsd.fchk') -------------------------------------------------------------------------- Memory set to 11.176 GiB by Python driver. Threads set to 8 by Python driver. Scratch directory: /home/mslab/miniconda3/scratch/ *** tstart() called on mslab-HP-ProDesk-400-G7-Microtower-PC *** at Sat Jan 1 14:42:47 2022 => Loading Basis Set <= Name: DEF2-QZVPPD Role: ORBITAL Keyword: BASIS atoms 1-2 entry C line 201 file /home/mslab/miniconda3/share/psi4/basis/def2-qzvppd.gbs atoms 3-8 entry H line 14 file /home/mslab/miniconda3/share/psi4/basis/def2-qzvppd.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 8 Threads, 11444 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.029531097418 -0.423559772118 1.670129467069 12.000000000000 C 0.029531097418 0.421520157882 -1.885850552931 12.000000000000 H 0.029531097418 0.661878397882 1.591968947069 1.007825032230 H 0.917814167418 -0.821134672118 1.182660507069 1.007825032230 H -0.858751972582 -0.821134672118 1.182660507069 1.007825032230 H 0.029531097418 -0.713451622118 2.719040517069 1.007825032230 H 0.029531097418 1.014837927882 -2.801555852931 1.007825032230 H -0.850898922582 0.703289977882 -1.306220612931 1.007825032230 Running in c1 symmetry. Rotational constants: A = 4.03802 B = 0.15814 C = 0.15697 [cm^-1] Rotational constants: A = 121056.83927 B = 4741.04738 C = 4705.73259 [MHz] Nuclear repulsion = 30.938698384033380 Charge = 0 Multiplicity = 1 Electrons = 18 Nalpha = 9 Nbeta = 9 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: DEF2-QZVPPD Blend: DEF2-QZVPPD Number of shells: 104 Number of basis functions: 324 Number of Cartesian functions: 386 Spherical Harmonics?: true Max angular momentum: 4 => Loading Basis Set <= Name: (DEF2-QZVPPD AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry C line 198 file /home/mslab/miniconda3/share/psi4/basis/def2-universal-jkfit.gbs atoms 3-8 entry H line 18 file /home/mslab/miniconda3/share/psi4/basis/def2-universal-jkfit.gbs Starting with a DF guess... ==> Integral Setup <== DFHelper Memory: AOs need 0.208 GiB; user supplied 8.382 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 8583 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 10.7625 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (DEF2-QZVPPD AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 86 Number of basis functions: 258 Number of Cartesian functions: 298 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.1403672619E-06. Reciprocal condition number of the overlap matrix is 1.0313107780E-07. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 324 324 ------------------------- Total 324 324 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -77.82635902663300 -7.78264e+01 0.00000e+00 @DF-RHF iter 1: -79.02318773686802 -1.19683e+00 1.18874e-03 DIIS @DF-RHF iter 2: -79.09865481012831 -7.54671e-02 4.75242e-04 DIIS @DF-RHF iter 3: -79.11052957036831 -1.18748e-02 8.42953e-05 DIIS @DF-RHF iter 4: -79.11147768730864 -9.48117e-04 1.40868e-05 DIIS @DF-RHF iter 5: -79.11150270772890 -2.50204e-05 3.17185e-06 DIIS @DF-RHF iter 6: -79.11150411879055 -1.41106e-06 9.20378e-07 DIIS @DF-RHF iter 7: -79.11150439116825 -2.72378e-07 6.25601e-07 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Screening Type: CSAM Screening Cutoff: 1E-12 Incremental Fock: No @RHF iter 8: -79.11148875700489 -7.91115e+01 4.51970e-06 DIIS @RHF iter 9: -79.11148913318657 -3.76182e-07 4.99371e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.286148 2A -11.199811 3A -0.937342 4A -0.894056 5A -0.582149 6A -0.540338 7A -0.539217 8A -0.537991 9A -0.387234 Virtual: 10A 0.034546 11A 0.055693 12A 0.076434 13A 0.140187 14A 0.154377 15A 0.160990 16A 0.180991 17A 0.189813 18A 0.196098 19A 0.196481 20A 0.214578 21A 0.221497 22A 0.224201 23A 0.241819 24A 0.247490 25A 0.250042 26A 0.274086 27A 0.279127 28A 0.291453 29A 0.295009 30A 0.307629 31A 0.312780 32A 0.333124 33A 0.339661 34A 0.357083 35A 0.362848 36A 0.364096 37A 0.376115 38A 0.378823 39A 0.382901 40A 0.403523 41A 0.419199 42A 0.427778 43A 0.439587 44A 0.448811 45A 0.451187 46A 0.453717 47A 0.468117 48A 0.478112 49A 0.491627 50A 0.497677 51A 0.539230 52A 0.569554 53A 0.582866 54A 0.605316 55A 0.616148 56A 0.627561 57A 0.682871 58A 0.716166 59A 0.731246 60A 0.735198 61A 0.739956 62A 0.758362 63A 0.768022 64A 0.785730 65A 0.796504 66A 0.873096 67A 0.909695 68A 0.915302 69A 0.951629 70A 0.964746 71A 0.983071 72A 0.985016 73A 0.999143 74A 1.004852 75A 1.017010 76A 1.022770 77A 1.026720 78A 1.068208 79A 1.077119 80A 1.095235 81A 1.106213 82A 1.128303 83A 1.189741 84A 1.217884 85A 1.224181 86A 1.281433 87A 1.316683 88A 1.353497 89A 1.358419 90A 1.384303 91A 1.433129 92A 1.461486 93A 1.477291 94A 1.496683 95A 1.510715 96A 1.535804 97A 1.579564 98A 1.653751 99A 1.662876 100A 1.725121 101A 1.856560 102A 1.954094 103A 2.076238 104A 2.089959 105A 2.099376 106A 2.101454 107A 2.131551 108A 2.145749 109A 2.156068 110A 2.164632 111A 2.190126 112A 2.199746 113A 2.205480 114A 2.218124 115A 2.236990 116A 2.241694 117A 2.250457 118A 2.277549 119A 2.303080 120A 2.346957 121A 2.382023 122A 2.427541 123A 2.431107 124A 2.439533 125A 2.457910 126A 2.460058 127A 2.486242 128A 2.501813 129A 2.538051 130A 2.581094 131A 2.619320 132A 2.660032 133A 2.726474 134A 2.751362 135A 2.774439 136A 2.833378 137A 2.842268 138A 2.877911 139A 2.881451 140A 2.909154 141A 2.916666 142A 2.936812 143A 2.953958 144A 3.001215 145A 3.040998 146A 3.055778 147A 3.090166 148A 3.154137 149A 3.159169 150A 3.161707 151A 3.177024 152A 3.185895 153A 3.200613 154A 3.282999 155A 3.283866 156A 3.305931 157A 3.388176 158A 3.475257 159A 3.480292 160A 3.483983 161A 3.512851 162A 3.554265 163A 3.573943 164A 3.591154 165A 3.597914 166A 3.618652 167A 3.720052 168A 3.767108 169A 3.844297 170A 3.930645 171A 4.030605 172A 4.083902 173A 4.085495 174A 4.110334 175A 4.198644 176A 4.204976 177A 4.334664 178A 4.507120 179A 4.512978 180A 4.557311 181A 5.076977 182A 5.138600 183A 5.343702 184A 5.418181 185A 5.633630 186A 5.634059 187A 5.641972 188A 5.729958 189A 5.765360 190A 5.776363 191A 5.778330 192A 5.895901 193A 5.905082 194A 5.957009 195A 6.024941 196A 6.037410 197A 6.048386 198A 6.089487 199A 6.092852 200A 6.099259 201A 6.114521 202A 6.150827 203A 6.215342 204A 6.242374 205A 6.276164 206A 6.281188 207A 6.284086 208A 6.297366 209A 6.300046 210A 6.320900 211A 6.350965 212A 6.353259 213A 6.357342 214A 6.499606 215A 6.501134 216A 6.505987 217A 6.518044 218A 6.527167 219A 6.596979 220A 6.630846 221A 6.690761 222A 6.692574 223A 6.707605 224A 6.826156 225A 6.839458 226A 6.890555 227A 6.985860 228A 6.988076 229A 7.000941 230A 7.034001 231A 7.047566 232A 7.069099 233A 7.138555 234A 7.155509 235A 7.333383 236A 7.358142 237A 7.408937 238A 7.575827 239A 7.579423 240A 7.583638 241A 7.677962 242A 7.685121 243A 7.687724 244A 7.692813 245A 7.703445 246A 7.745472 247A 7.746586 248A 7.787892 249A 7.890980 250A 7.922328 251A 7.934504 252A 7.946448 253A 7.970449 254A 7.977405 255A 8.007819 256A 8.027730 257A 8.047887 258A 8.079618 259A 8.105028 260A 8.107109 261A 8.132820 262A 8.164106 263A 8.253122 264A 8.257488 265A 8.284687 266A 8.414537 267A 8.422824 268A 8.449297 269A 8.484104 270A 8.546687 271A 8.574858 272A 8.601145 273A 8.711368 274A 8.730809 275A 8.733166 276A 8.742292 277A 8.746265 278A 8.749140 279A 8.752296 280A 8.760961 281A 8.778841 282A 8.804078 283A 8.832602 284A 8.838683 285A 8.841509 286A 8.899313 287A 8.988912 288A 9.162365 289A 9.165301 290A 9.171963 291A 9.193720 292A 9.341162 293A 9.344773 294A 9.347885 295A 9.829100 296A 9.832330 297A 10.008130 298A 10.122188 299A 10.136075 300A 10.193556 301A 10.199003 302A 10.203173 303A 10.211204 304A 10.217276 305A 10.221337 306A 10.261599 307A 10.442569 308A 10.445147 309A 10.446345 310A 10.603419 311A 10.626378 312A 10.928938 313A 10.933069 314A 10.939710 315A 12.138136 316A 12.199468 317A 12.212547 318A 12.339055 319A 12.591498 320A 14.271176 321A 29.113117 322A 30.121294 323A 149.512293 324A 150.569444 Final Occupation by Irrep: A DOCC [ 9 ] @RHF Final Energy: -79.11148913318657 => Energetics <= Nuclear Repulsion Energy = 30.9386983840333798 One-Electron Energy = -166.2918237041482428 Two-Electron Energy = 56.2416361869282824 Total Energy = -79.1114891331865806 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: -0.6593 Y: 0.0228 Z: 2.4079 Electronic Dipole Moment: [e a0] X: 0.1833 Y: 0.4550 Z: -2.6224 Dipole Moment: [e a0] X: -0.4760 Y: 0.4778 Z: -0.2144 Total: 0.7077 Dipole Moment: [D] X: -1.2099 Y: 1.2145 Z: -0.5450 Total: 1.7988 *** tstop() called on mslab-HP-ProDesk-400-G7-Microtower-PC at Sat Jan 1 14:42:56 2022 Module time: user time = 71.15 seconds = 1.19 minutes system time = 0.29 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 71.15 seconds = 1.19 minutes system time = 0.29 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes FCHKWriter: !WARNING! method 'HF'' renamed to label 'HF'. FCHKWriter: Writing test_ethane_scf.fchk with label ' SCF Density'. MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 8 Number of atoms: 8 Number of AO shells: 104 Number of SO shells: 104 Number of primitives: 146 Number of atomic orbitals: 386 Number of basis functions: 324 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 324 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 839886410 non-zero two-electron integrals. Stored in file 33. *** tstart() called on mslab-HP-ProDesk-400-G7-Microtower-PC *** at Sat Jan 1 14:43:47 2022 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 1 Number of MOs = 324 Number of active MOs = 322 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 324 2 7 0 315 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 2