----------------------------------------------------------------------- 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: Tuesday, 15 April 2025 02:59PM Process ID: 18748 Host: ip-10-210-23-83.eu-west-1.compute.internal PSIDATADIR: /usr/local/miniconda/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 180 gb set_num_threads (96) molecule mol { 0 1 O 3.71 -2.4729 -1.832 O 4.6549 -2.7312 0.2245 C -4.1644 0.355 -0.6482 C -5.3484 -0.5886 -0.301 C -4.8973 -2.0225 -0.089 C -2.9431 0.0951 0.2651 C -3.906 -2.0921 1.0627 C -2.8508 -1.0044 1.0547 C -4.7092 1.7963 -0.4959 C -3.7624 0.1351 -2.1247 C -1.8888 1.0939 0.2033 C -1.7241 -1.3106 2.0143 C -0.5822 0.784 0.1995 C 0.532 1.7308 0.1405 C 0.1913 3.2023 0.0785 C 1.834 1.3712 0.1391 C 3.0075 2.2244 0.0836 C 4.2592 1.7332 0.0889 C 4.6496 0.3198 0.1487 C 5.8494 -0.0299 0.9913 C 3.9266 -0.5647 -0.5675 C 4.1622 -2.0244 -0.6364 H -6.1073 -0.5593 -1.0933 H -5.8481 -0.2419 0.6145 H -4.4422 -2.4219 -1.0026 H -5.7618 -2.6589 0.1323 H -3.4224 -3.0766 1.0359 H -4.4529 -2.0317 2.0126 H -4.878 2.05 0.5571 H -4.0327 2.5444 -0.9232 H -5.6654 1.9096 -1.0211 H -4.6268 0.2423 -2.79 H -3.0125 0.866 -2.449 H -3.3363 -0.8607 -2.2877 H -2.2027 2.1311 0.2023 H -1.2131 -0.4199 2.3883 H -1.001 -1.9927 1.5566 H -2.1213 -1.8044 2.9097 H -0.2712 -0.2577 0.1659 H -0.3701 3.4948 0.974 H 1.031 3.8927 0.011 H -0.4322 3.406 -0.8004 H 1.9712 0.3118 0.3162 H 2.9071 3.3011 0.0378 H 5.0859 2.4409 0.0673 H 5.5768 -0.0326 2.0516 H 6.2832 -1.001 0.7418 H 6.6475 0.7071 0.8462 H 3.1763 -0.2285 -1.2804 H 3.8323 -3.4412 -1.9309 } set scf_type df set basis 3-21g set reference uks mol.update_geometry() mol.symmetrize(1e-3) e, wfn = optimize('b3lyp', return_wfn=True) oeprop(wfn, "MULLIKEN_CHARGES") mol.print_out() print_variables() -------------------------------------------------------------------------- Memory set to 167.638 GiB by Python driver. Threads set to 96 by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on nohostname *** at Tue Apr 15 14:59:43 2025 => Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 90 file /usr/local/miniconda/share/psi4/basis/3-21g.gbs atoms 3-22 entry C line 68 file /usr/local/miniconda/share/psi4/basis/3-21g.gbs atoms 23-50 entry H line 21 file /usr/local/miniconda/share/psi4/basis/3-21g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 96 Threads, 171661 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 3.688276672148 -2.424685306310 -1.814108568015 15.994914619570 O 4.633176672148 -2.682985306310 0.242391431985 15.994914619570 C -4.186123327852 0.403214693690 -0.630308568015 12.000000000000 C -5.370123327852 -0.540385306310 -0.283108568015 12.000000000000 C -4.919023327852 -1.974285306310 -0.071108568015 12.000000000000 C -2.964823327852 0.143314693690 0.282991431985 12.000000000000 C -3.927723327852 -2.043885306310 1.080591431985 12.000000000000 C -2.872523327852 -0.956185306310 1.072591431985 12.000000000000 C -4.730923327852 1.844514693690 -0.478008568015 12.000000000000 C -3.784123327852 0.183314693690 -2.106808568015 12.000000000000 C -1.910523327852 1.142114693690 0.221191431985 12.000000000000 C -1.745823327852 -1.262385306310 2.032191431985 12.000000000000 C -0.603923327852 0.832214693690 0.217391431985 12.000000000000 C 0.510276672148 1.779014693690 0.158391431985 12.000000000000 C 0.169576672148 3.250514693690 0.096391431985 12.000000000000 C 1.812276672148 1.419414693690 0.156991431985 12.000000000000 C 2.985776672148 2.272614693690 0.101491431985 12.000000000000 C 4.237476672148 1.781414693690 0.106791431985 12.000000000000 C 4.627876672148 0.368014693690 0.166591431985 12.000000000000 C 5.827676672148 0.018314693690 1.009191431985 12.000000000000 C 3.904876672148 -0.516485306310 -0.549608568015 12.000000000000 C 4.140476672148 -1.976185306310 -0.618508568015 12.000000000000 H -6.129023327852 -0.511085306310 -1.075408568015 1.007825032230 H -5.869823327852 -0.193685306310 0.632391431985 1.007825032230 H -4.463923327852 -2.373685306310 -0.984708568015 1.007825032230 H -5.783523327852 -2.610685306310 0.150191431985 1.007825032230 H -3.444123327852 -3.028385306310 1.053791431985 1.007825032230 H -4.474623327852 -1.983485306310 2.030491431985 1.007825032230 H -4.899723327852 2.098214693690 0.574991431985 1.007825032230 H -4.054423327852 2.592614693690 -0.905308568015 1.007825032230 H -5.687123327852 1.957814693690 -1.003208568015 1.007825032230 H -4.648523327852 0.290514693690 -2.772108568015 1.007825032230 H -3.034223327852 0.914214693690 -2.431108568015 1.007825032230 H -3.358023327852 -0.812485306310 -2.269808568015 1.007825032230 H -2.224423327852 2.179314693690 0.220191431985 1.007825032230 H -1.234823327852 -0.371685306310 2.406191431985 1.007825032230 H -1.022723327852 -1.944485306310 1.574491431985 1.007825032230 H -2.143023327852 -1.756185306310 2.927591431985 1.007825032230 H -0.292923327852 -0.209485306310 0.183791431985 1.007825032230 H -0.391823327852 3.543014693690 0.991891431985 1.007825032230 H 1.009276672148 3.940914693690 0.028891431985 1.007825032230 H -0.453923327852 3.454214693690 -0.782508568015 1.007825032230 H 1.949476672148 0.360014693690 0.334091431985 1.007825032230 H 2.885376672148 3.349314693690 0.055691431985 1.007825032230 H 5.064176672148 2.489114693690 0.085191431985 1.007825032230 H 5.555076672148 0.015614693690 2.069491431985 1.007825032230 H 6.261476672148 -0.952785306310 0.759691431985 1.007825032230 H 6.625776672148 0.755314693690 0.864091431985 1.007825032230 H 3.154576672148 -0.180285306310 -1.262508568015 1.007825032230 H 3.810576672148 -3.392985306310 -1.913008568015 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.01469 B = 0.00376 C = 0.00332 [cm^-1] Rotational constants: A = 440.33208 B = 112.73755 C = 99.48114 [MHz] Nuclear repulsion = 1725.037903860469896 Charge = 0 Multiplicity = 1 Electrons = 164 Nalpha = 82 Nbeta = 82 ==> 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: 3-21G Blend: 3-21G Number of shells: 166 Number of basis function: 254 Number of Cartesian functions: 254 Spherical Harmonics?: false Max angular momentum: 1 ==> DFT Potential <== => Composite Functional: B3LYP <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.0800 Slater exchange 0.7200 Becke 88 => Exact (HF) Exchange <= 0.2000 HF => Correlation Functionals <= 0.1900 Vosko, Wilk & Nusair (VWN5_RPA) 0.8100 Lee, Yang & Parr => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1108610 Total Blocks = 7791 Max Points = 256 Max Functions = 163 => Loading Basis Set <= Name: (3-21G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry O line 323 file /usr/local/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-22 entry C line 203 file /usr/local/miniconda/share/psi4/basis/def2-svp-jkfit.gbs atoms 23-50 entry H line 23 file /usr/local/miniconda/share/psi4/basis/def2-svp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 254 254 0 0 0 0 ------------------------------------------------------- Total 254 254 82 82 82 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.887 GiB; user supplied 122.511 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 96 Memory [MiB]: 125450 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 36.4809 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (3-21G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 718 Number of basis function: 2526 Number of Cartesian functions: 2526 Spherical Harmonics?: false Max angular momentum: 4