----------------------------------------------------------------------- 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: Monday, 27 December 2021 11:44AM Process ID: 4438 Host: mustafa PSIDATADIR: /home/mustafa/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- basis { assign aug-cc-pvtz } molecule H2O { no_reorient no_com units bohr 0 1 O 0.00000000 0.00000000 0.00000000 H -1.11259885 1.43458170 0.00000000 H -1.11259885 -1.43458170 0.00000000 @Na 8.38998655 0.00000000 0.00000000 } set { ints_tolerance 1.0E-10 s_tolerance 1.0E-07 dft_grac_shift 0.129493 } energy, wfn = energy('PBE0', return_wfn=True) fchk_writer = psi4.FCHKWriter(wfn) fchk_writer.write('NaH2O_A.fchk') -------------------------------------------------------------------------- Scratch directory: /tmp/ *** tstart() called on mustafa *** at Mon Dec 27 11:44:27 2021 => Loading Basis Set <= Name: ANONYMOUSA5931F64 Role: ORBITAL Keyword: BASIS atoms 1 entry O line 331 file /home/mustafa/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 2-3 entry H line 40 file /home/mustafa/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs atoms 4 entry NA line 469 file /home/mustafa/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 8 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c2v Full point group: C2v Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 0.000000000000 0.000000000000 15.994914619570 H -1.112598850000 1.434581700000 0.000000000000 1.007825032230 H -1.112598850000 -1.434581700000 0.000000000000 1.007825032230 Gh(NA) 8.389986550000 0.000000000000 0.000000000000 22.989769282000 Running in c2v symmetry. Rotational constants: A = 14.51204 B = 0.03714 C = 0.03705 [cm^-1] Rotational constants: A = 435060.06858 B = 1113.49610 C = 1110.65349 [MHz] Nuclear repulsion = 9.161719190563474 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-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-10 ==> Primary Basis <== Basis Set: ANONYMOUSA5931F64 Blend: AUG-CC-PVTZ Number of shells: 48 Number of basis functions: 142 Number of Cartesian functions: 164 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.1.5 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Asymptotic Correction <= X Functional = XC_GGA_X_LB C Functional = XC_LDA_C_VWN Bulk Shift = 0.129493 GRAC Alpha = 0.500000 GRAC Beta = 40.000000 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 89027 Total Blocks = 769 Max Points = 256 Max Functions = 142 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (ANONYMOUSA5931F64 AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 286 file /home/mustafa/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 2-3 entry H line 70 file /home/mustafa/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4 entry NA line 498 file /home/mustafa/psi4conda/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.052 GiB; user supplied 0.052 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]: 53 Algorithm: Core Schwarz Cutoff: 1E-10 Mask sparsity (%): 0.2777 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSA5931F64 AUX) Blend: AUG-CC-PVTZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 92 Number of basis functions: 308 Number of Cartesian functions: 378 Spherical Harmonics?: true Max angular momentum: 4 Cached 50.1% of DFT collocation blocks in 0.166 [GiB]. Minimum eigenvalue in the overlap matrix is 2.8509124349E-04. Reciprocal condition number of the overlap matrix is 4.4202777885E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A1 56 56 A2 17 17 B1 39 39 B2 30 30 ------------------------- Total 142 142 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -75.97620479580169 -7.59762e+01 0.00000e+00 @DF-RKS iter 1: -76.21614648481287 -2.39942e-01 9.02422e-03 DIIS @DF-RKS iter 2: -75.93483652807154 2.81310e-01 1.42432e-02 DIIS @DF-RKS iter 3: -76.37922327519217 -4.44387e-01 5.28673e-04 DIIS @DF-RKS iter 4: -76.37996625009124 -7.42975e-04 5.51681e-05 DIIS @DF-RKS iter 5: -76.37996671255698 -4.62466e-07 9.43192e-06 DIIS @DF-RKS iter 6: -76.37996604803698 6.64520e-07 7.06868e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 9.9999982884 ; deviation = -1.712e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A1 -19.342323 2A1 -1.172964 1B1 -0.678116 3A1 -0.538907 1B2 -0.461848 Virtual: 4A1 -0.118146 2B1 -0.059497 5A1 -0.038035 2B2 -0.024329 6A1 -0.012817 3B1 -0.007469 7A1 -0.004313 3B2 0.007590 8A1 0.008084 4B1 0.010588 4B2 0.027680 9A1 0.034327 5B1 0.035988 1A2 0.037632 10A1 0.038413 11A1 0.049700 6B1 0.051856 5B2 0.058034 12A1 0.074075 13A1 0.083012 7B1 0.090273 2A2 0.098927 6B2 0.102511 8B1 0.107664 14A1 0.118106 15A1 0.142352 7B2 0.147454 16A1 0.185935 17A1 0.189267 3A2 0.192177 9B1 0.195340 8B2 0.199908 4A2 0.224544 10B1 0.225301 9B2 0.226433 18A1 0.228120 19A1 0.242092 11B1 0.247066 12B1 0.257684 20A1 0.266046 10B2 0.274663 13B1 0.292638 21A1 0.314352 11B2 0.354129 14B1 0.355522 22A1 0.363654 15B1 0.401942 23A1 0.444295 5A2 0.491335 12B2 0.507274 24A1 0.535938 25A1 0.579649 13B2 0.611064 26A1 0.643635 14B2 0.644134 16B1 0.644563 6A2 0.655216 27A1 0.660078 7A2 0.679626 17B1 0.691074 15B2 0.698080 18B1 0.711237 16B2 0.711921 28A1 0.712774 29A1 0.717748 8A2 0.723806 19B1 0.724512 20B1 0.729079 17B2 0.734257 30A1 0.743177 31A1 0.767739 32A1 0.790274 21B1 0.810184 18B2 0.841599 33A1 0.879966 22B1 0.899206 9A2 0.941073 34A1 0.964089 23B1 1.019157 10A2 1.218620 35A1 1.273246 19B2 1.286038 36A1 1.501433 24B1 1.524460 25B1 1.636778 37A1 1.755616 20B2 1.885275 11A2 1.936885 38A1 1.977917 39A1 2.041448 21B2 2.056409 26B1 2.075151 40A1 2.137529 27B1 2.315204 22B2 2.336290 41A1 2.394790 28B1 2.474856 12A2 2.506918 29B1 3.239178 42A1 3.313171 23B2 3.565804 13A2 3.606543 43A1 3.784637 30B1 3.841214 24B2 3.878768 14A2 3.960999 25B2 3.980262 44A1 3.981806 31B1 4.058706 45A1 4.211632 46A1 4.247203 32B1 4.357060 15A2 4.695197 33B1 4.715062 34B1 4.792834 47A1 4.829081 26B2 5.017438 48A1 5.185083 49A1 5.648214 35B1 5.961846 27B2 6.141278 36B1 6.235862 28B2 6.236413 50A1 6.241113 51A1 6.329471 29B2 6.556878 30B2 6.649786 52A1 6.719212 16A2 6.730989 37B1 6.734150 17A2 6.744377 53A1 6.942530 54A1 7.302223 38B1 7.326407 39B1 8.187211 55A1 14.906893 56A1 64.148021 Final Occupation by Irrep: A1 A2 B1 B2 DOCC [ 3, 0, 1, 1 ] @DF-RKS Final Energy: -76.37996604803698 => Energetics <= Nuclear Repulsion Energy = 9.1617191905634741 One-Electron Energy = -122.9890952752911772 Two-Electron Energy = 44.4620679409771711 DFT Exchange-Correlation Energy = -7.0146579042864508 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -76.3799660480369766 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: -2.2252 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 1.4920 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: -0.7332 Y: 0.0000 Z: 0.0000 Total: 0.7332 Dipole Moment: [D] X: -1.8635 Y: 0.0000 Z: 0.0000 Total: 1.8635 *** tstop() called on mustafa at Mon Dec 27 11:44:29 2021 Module time: user time = 15.65 seconds = 0.26 minutes system time = 0.86 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 15.65 seconds = 0.26 minutes system time = 0.86 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Psi4 stopped on: Monday, 27 December 2021 11:44AM Psi4 wall time for execution: 0:00:02.40 *** Psi4 exiting successfully. Buy a developer a beer!