----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 500.0 MiB Threads: 12 ==> Input File <== -------------------------------------------------------------------------- memory 8GB molecule { 0 1 C 3.70959847 3.42178152 1.21036584 C 2.43147020 3.52247233 1.64555993 C 2.03946383 1.23981372 0.89421357 N 1.48319191 2.41229181 1.48941212 C 3.31187149 1.16627493 0.46307748 H 2.10845083 4.33208541 2.29226455 H 5.45231825 4.39288690 0.77305009 N 4.71583523 4.36716935 1.47941685 N 4.17225551 2.31437268 0.44722392 H 4.37610233 5.28960018 1.73133797 H 5.16719776 2.11408985 0.60141432 H 3.74813468 0.25217942 0.07088043 H 0.61389400 2.70671705 1.02547312 H 1.38357724 0.37024563 0.86971676 -- 0 1 N 7.14929415 1.72686641 0.02677456 C 7.95705968 0.73471862 0.69439450 H 6.76607518 3.73706967 -1.54691337 C 7.70281657 5.33683241 -0.63624990 C 7.66575563 3.07268351 0.18668458 H 7.37694736 6.03730621 -1.39705382 C 8.89295094 1.05620739 1.60348941 H 9.44694220 0.29804737 2.14848760 N 9.16122781 2.40752340 1.99193261 C 8.59351924 3.38875769 1.10294371 H 10.14677432 2.58324804 2.20403630 N 6.98977326 4.08256756 -0.60874506 N 9.00682992 4.75196012 1.33295527 H 6.99634131 1.49769694 -0.96130242 H 9.13365051 6.61216691 0.29036889 C 8.64345415 5.64398654 0.27334538 H 9.99112862 4.82454171 1.60270711 H 7.70623143 -0.29406026 0.45972775 units angstrom no_reorient symmetry c1 } set { basis CC-pVDZ scf_type df opt_type min maxiter 500 geom_maxiter 500 g_convergence QCHEM print_trajectory_xyz_file true opt_coordinates cartesian step_type nr } optimize('b3lyp-d3', bsse_type='cp') -------------------------------------------------------------------------- Memory set to 7.451 GiB by Python driver. Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:34 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12022 B = 0.01668 C = 0.01474 [cm^-1] Rotational constants: A = 3604.23193 B = 499.92689 C = 441.79767 [MHz] Nuclear repulsion = 293.657306598095488 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295710 Total Blocks = 2232 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.680 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4792 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.1420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.908 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4379361977E-03. Reciprocal condition number of the overlap matrix is 2.6041365043E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.41876258180628 -3.20419e+02 0.00000e+00 @DF-RKS iter 1: -320.41140466745981 7.35791e-03 7.00302e-03 DIIS/ADIIS @DF-RKS iter 2: -320.25197849730699 1.59426e-01 8.33794e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85425941697730 -6.02281e-01 8.21926e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85692752493395 -2.66811e-03 5.87139e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85974759249029 -2.82007e-03 1.67215e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85997162575666 -2.24033e-04 6.94421e-05 DIIS @DF-RKS iter 7: -320.86001209535038 -4.04696e-05 4.71559e-06 DIIS @DF-RKS iter 8: -320.86001219995455 -1.04604e-07 3.32972e-06 DIIS @DF-RKS iter 9: -320.86001229130579 -9.13512e-08 7.02080e-07 DIIS @DF-RKS iter 10: -320.86001229507622 -3.77042e-09 2.63759e-07 DIIS @DF-RKS iter 11: -320.86001229564033 -5.64114e-10 5.57548e-08 DIIS @DF-RKS iter 12: -320.86001229566494 -2.46132e-11 1.90353e-08 DIIS @DF-RKS iter 13: -320.86001229566773 -2.78533e-12 6.27929e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000198617 ; deviation = 1.986e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.338445 2A -14.334499 3A -14.319308 4A -10.240517 5A -10.200330 6A -10.196441 7A -10.177203 8A -0.953028 9A -0.892011 10A -0.865442 11A -0.733003 12A -0.679906 13A -0.609072 14A -0.534154 15A -0.515216 16A -0.508899 17A -0.463633 18A -0.449308 19A -0.427194 20A -0.400059 21A -0.381398 22A -0.361283 23A -0.311058 24A -0.279690 25A -0.218203 26A -0.139256 Virtual: 27A 0.026706 28A 0.047517 29A 0.062907 30A 0.087805 31A 0.101872 32A 0.109886 33A 0.114909 34A 0.142690 35A 0.144738 36A 0.205728 37A 0.234737 38A 0.262016 39A 0.319769 40A 0.338389 41A 0.404194 42A 0.418089 43A 0.437954 44A 0.471862 45A 0.486038 46A 0.490774 47A 0.526484 48A 0.530627 49A 0.536144 50A 0.561713 51A 0.576746 52A 0.588317 53A 0.599068 54A 0.616555 55A 0.637079 56A 0.659635 57A 0.681371 58A 0.699767 59A 0.709258 60A 0.744846 61A 0.777713 62A 0.799478 63A 0.823394 64A 0.832759 65A 0.854935 66A 0.887254 67A 0.906134 68A 0.926137 69A 0.960091 70A 0.978637 71A 1.008802 72A 1.027780 73A 1.038549 74A 1.052813 75A 1.065837 76A 1.130716 77A 1.155665 78A 1.246029 79A 1.292568 80A 1.318185 81A 1.351898 82A 1.407907 83A 1.428123 84A 1.451799 85A 1.466661 86A 1.493939 87A 1.532582 88A 1.548365 89A 1.567606 90A 1.588938 91A 1.600549 92A 1.624370 93A 1.651340 94A 1.658160 95A 1.701921 96A 1.727215 97A 1.740938 98A 1.749022 99A 1.777680 100A 1.808870 101A 1.832813 102A 1.866649 103A 1.925509 104A 1.941838 105A 1.971334 106A 1.988531 107A 1.998725 108A 2.033524 109A 2.047912 110A 2.076167 111A 2.087142 112A 2.132397 113A 2.161244 114A 2.223773 115A 2.302067 116A 2.359375 117A 2.381848 118A 2.425056 119A 2.491250 120A 2.519424 121A 2.557687 122A 2.576755 123A 2.591693 124A 2.623606 125A 2.682596 126A 2.690005 127A 2.794070 128A 2.798901 129A 2.828955 130A 2.918738 131A 2.961267 132A 3.172056 133A 3.379445 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86001229566773 => Energetics <= Nuclear Repulsion Energy = 293.6573065980954880 One-Electron Energy = -1015.7510320911248982 Two-Electron Energy = 437.7129531709148296 DFT Exchange-Correlation Energy = -36.4717338535531468 Empirical Dispersion Energy = -0.0075061200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8600122956677296 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.4100724 -287.8922648 0.5178076 Dipole Y : 31.1387140 -30.7194548 0.4192592 Dipole Z : -28.9753405 28.5864968 -0.3888437 Magnitude : 0.7714288 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:38 2023 Module time: user time = 42.80 seconds = 0.71 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 42.80 seconds = 0.71 minutes system time = 1.86 seconds = 0.03 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:38 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Nuclear repulsion = 293.657306598095488 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295710 Total Blocks = 2232 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001099490852 -0.006405299783 0.001501776140 2 0.001462128781 0.021465205533 0.006117763645 3 -0.003079539432 -0.009352294938 -0.003190153372 4 -0.006140655542 -0.005697085144 -0.000960347789 5 0.000916243517 -0.008888999620 -0.002085469253 6 0.001115289368 -0.003751273382 0.000288422611 7 0.005965843014 -0.004475039480 0.000474260226 8 -0.002848563031 0.010489208422 -0.003152328998 9 -0.000503123480 -0.000400090637 0.001897363115 10 -0.000573410702 -0.000162872971 0.001891651575 11 0.008130260468 0.001642745385 -0.003484866801 12 -0.000220112683 0.002637482030 -0.000075556176 13 -0.005773095693 0.001536160306 -0.000554892776 14 0.000461023682 0.001371388217 0.001339224977 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:39 2023 Module time: user time = 13.13 seconds = 0.22 minutes system time = 0.28 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 56.52 seconds = 0.94 minutes system time = 2.18 seconds = 0.04 minutes total time = 5 seconds = 0.08 minutes Psi4 stopped on: Monday, 04 September 2023 02:31PM Psi4 wall time for execution: 0:00:05.70 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03399 B = 0.02122 C = 0.01522 [cm^-1] Rotational constants: A = 1019.07706 B = 636.20567 C = 456.21047 [MHz] Nuclear repulsion = 515.445870481428415 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 376106 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.175 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4275 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.7469 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.413 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7911214595E-04. Reciprocal condition number of the overlap matrix is 1.7717565892E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.04701806771266 -4.52047e+02 0.00000e+00 @DF-RKS iter 1: -451.89189150401592 1.55127e-01 5.44168e-03 DIIS/ADIIS @DF-RKS iter 2: -451.72816320295919 1.63728e-01 6.45577e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39809832686632 -6.69935e-01 6.10356e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40259964282023 -4.50132e-03 2.85482e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40382413020603 -1.22449e-03 7.07452e-05 DIIS @DF-RKS iter 6: -452.40389025738273 -6.61272e-05 2.46256e-05 DIIS @DF-RKS iter 7: -452.40389883171736 -8.57433e-06 1.04542e-05 DIIS @DF-RKS iter 8: -452.40390064091343 -1.80920e-06 3.21084e-06 DIIS @DF-RKS iter 9: -452.40390080980143 -1.68888e-07 6.01120e-07 DIIS @DF-RKS iter 10: -452.40390081583496 -6.03353e-09 2.22312e-07 DIIS @DF-RKS iter 11: -452.40390081647081 -6.35850e-10 1.46330e-07 DIIS @DF-RKS iter 12: -452.40390081682904 -3.58227e-10 2.99978e-08 DIIS @DF-RKS iter 13: -452.40390081684075 -1.17097e-11 1.76124e-08 DIIS @DF-RKS iter 14: -452.40390081684524 -4.49063e-12 5.03755e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999400449 ; deviation = -5.996e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340941 2A -14.340248 3A -14.338505 4A -14.337963 5A -10.229266 6A -10.226556 7A -10.207807 8A -10.206811 9A -10.205858 10A -10.205373 11A -0.967986 12A -0.915141 13A -0.912824 14A -0.864546 15A -0.756891 16A -0.704799 17A -0.689287 18A -0.629324 19A -0.554593 20A -0.550624 21A -0.518795 22A -0.510014 23A -0.476848 24A -0.473162 25A -0.445375 26A -0.433825 27A -0.420786 28A -0.410119 29A -0.365824 30A -0.359207 31A -0.349033 32A -0.333948 33A -0.285050 34A -0.260673 35A -0.178089 36A -0.128590 Virtual: 37A 0.009806 38A 0.040454 39A 0.050175 40A 0.055899 41A 0.062945 42A 0.095597 43A 0.106093 44A 0.119472 45A 0.122140 46A 0.130007 47A 0.159705 48A 0.171545 49A 0.213095 50A 0.217158 51A 0.233984 52A 0.282268 53A 0.289631 54A 0.329870 55A 0.367582 56A 0.390938 57A 0.420848 58A 0.431700 59A 0.459603 60A 0.460900 61A 0.464541 62A 0.483630 63A 0.490157 64A 0.491455 65A 0.506839 66A 0.547339 67A 0.552385 68A 0.554601 69A 0.563446 70A 0.564696 71A 0.572111 72A 0.580953 73A 0.594610 74A 0.632610 75A 0.642909 76A 0.651093 77A 0.664262 78A 0.672869 79A 0.681931 80A 0.691212 81A 0.737267 82A 0.749616 83A 0.761788 84A 0.769122 85A 0.779156 86A 0.825024 87A 0.845123 88A 0.845945 89A 0.889157 90A 0.895202 91A 0.935138 92A 0.936982 93A 0.982327 94A 0.986821 95A 1.005717 96A 1.007261 97A 1.027093 98A 1.035245 99A 1.038249 100A 1.045585 101A 1.049957 102A 1.075076 103A 1.121272 104A 1.133021 105A 1.165684 106A 1.265022 107A 1.271067 108A 1.315045 109A 1.327957 110A 1.343951 111A 1.395061 112A 1.409329 113A 1.420344 114A 1.426249 115A 1.444817 116A 1.485777 117A 1.503140 118A 1.543108 119A 1.561638 120A 1.564878 121A 1.571681 122A 1.587840 123A 1.609937 124A 1.612255 125A 1.626322 126A 1.626891 127A 1.631276 128A 1.656996 129A 1.681571 130A 1.699003 131A 1.711298 132A 1.718090 133A 1.759155 134A 1.773671 135A 1.803889 136A 1.825775 137A 1.836648 138A 1.843485 139A 1.909593 140A 1.937670 141A 1.944122 142A 1.946439 143A 1.964962 144A 1.972893 145A 1.976603 146A 2.025276 147A 2.049626 148A 2.058775 149A 2.092725 150A 2.116234 151A 2.126313 152A 2.170549 153A 2.195261 154A 2.214162 155A 2.264236 156A 2.340507 157A 2.349698 158A 2.372275 159A 2.392153 160A 2.412160 161A 2.425611 162A 2.436869 163A 2.535274 164A 2.539159 165A 2.561153 166A 2.573535 167A 2.593862 168A 2.615841 169A 2.671845 170A 2.698552 171A 2.701803 172A 2.733971 173A 2.856099 174A 2.887132 175A 2.897217 176A 2.912068 177A 2.919672 178A 2.983325 179A 3.358231 180A 3.371888 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40390081684524 => Energetics <= Nuclear Repulsion Energy = 515.4458704814284147 One-Electron Energy = -1634.6451654578397665 Two-Electron Energy = 717.9580570755377948 DFT Exchange-Correlation Energy = -51.1507673859718182 Empirical Dispersion Energy = -0.0118955300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4039008168452369 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -285.9812444 286.9957733 1.0145289 Dipole Y : -30.8159052 30.6279625 -0.1879427 Dipole Z : 29.4408383 -30.2628167 -0.8219785 Magnitude : 1.3191815 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:46 2023 Module time: user time = 67.17 seconds = 1.12 minutes system time = 1.83 seconds = 0.03 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 124.61 seconds = 2.08 minutes system time = 4.04 seconds = 0.07 minutes total time = 12 seconds = 0.20 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 515.445870481428415 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 376106 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005984365453 -0.005642824320 -0.007972024479 2 0.001816020650 -0.014184313842 0.003893965471 3 -0.003412430132 -0.001231120784 -0.001528985073 4 0.000806415332 0.014140401439 -0.005009032378 5 0.007677562374 0.002771745018 0.010990583640 6 0.000412389544 -0.003396794964 0.001666811385 7 0.001943401929 -0.009029221517 0.003196553363 8 -0.000622480139 0.002585918014 -0.001537164189 9 0.007331662774 -0.002649076168 0.002399575251 10 -0.009640078692 -0.001151570964 -0.001060861252 11 0.001219399452 0.001485261366 0.003838713676 12 -0.007477547661 0.000868676766 -0.009111233696 13 0.006541111981 0.004816211829 0.000147447909 14 -0.003216937393 -0.000331643838 -0.001853051264 15 -0.000303491529 -0.003130725428 0.000237307768 16 0.001229770333 0.009396755851 -0.001531778441 17 0.001514160807 0.000919584041 0.003683684701 18 0.000169199309 0.003737512195 -0.000449503060 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:31:48 2023 Module time: user time = 25.52 seconds = 0.43 minutes system time = 0.57 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 150.50 seconds = 2.51 minutes system time = 4.63 seconds = 0.08 minutes total time = 14 seconds = 0.23 minutes Psi4 stopped on: Monday, 04 September 2023 02:31PM Psi4 wall time for execution: 0:00:09.00 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284, 1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:31:49 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02628 B = 0.00913 C = 0.00765 [cm^-1] Rotational constants: A = 787.74655 B = 273.67357 C = 229.20739 [MHz] Nuclear repulsion = 1186.387697582035798 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4132673937E-04. Reciprocal condition number of the overlap matrix is 1.6674134378E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.55717135265184 -7.72557e+02 0.00000e+00 @DF-RKS iter 1: -772.35524180140567 2.01930e-01 4.26048e-03 DIIS/ADIIS @DF-RKS iter 2: -771.76982396310791 5.85418e-01 5.36937e-03 DIIS/ADIIS @DF-RKS iter 3: -773.23578340883637 -1.46596e+00 9.56007e-04 DIIS/ADIIS @DF-RKS iter 4: -773.26759541648539 -3.18120e-02 5.85730e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28194108418393 -1.43457e-02 2.52199e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28500680610830 -3.06572e-03 7.26166e-05 DIIS @DF-RKS iter 7: -773.28524703626090 -2.40230e-04 1.62267e-05 DIIS @DF-RKS iter 8: -773.28525658208628 -9.54583e-06 7.50573e-06 DIIS @DF-RKS iter 9: -773.28525897376073 -2.39167e-06 3.25156e-06 DIIS @DF-RKS iter 10: -773.28525949958828 -5.25828e-07 6.86995e-07 DIIS @DF-RKS iter 11: -773.28525952207735 -2.24891e-08 2.10513e-07 DIIS @DF-RKS iter 12: -773.28525952401640 -1.93904e-09 6.87140e-08 DIIS @DF-RKS iter 13: -773.28525952422740 -2.11003e-10 2.17023e-08 DIIS @DF-RKS iter 14: -773.28525952424548 -1.80762e-11 9.93258e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000615769 ; deviation = 6.158e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.362062 2A -14.361471 3A -14.358573 4A -14.357936 5A -14.304213 6A -14.297746 7A -14.296042 8A -10.250088 9A -10.244566 10A -10.225011 11A -10.223964 12A -10.222018 13A -10.220707 14A -10.212693 15A -10.179285 16A -10.175502 17A -10.149845 18A -0.987764 19A -0.935801 20A -0.932038 21A -0.922663 22A -0.884604 23A -0.865570 24A -0.835170 25A -0.774437 26A -0.721875 27A -0.708575 28A -0.708045 29A -0.653854 30A -0.647702 31A -0.583337 32A -0.572689 33A -0.567661 34A -0.536870 35A -0.528996 36A -0.506919 37A -0.496135 38A -0.492506 39A -0.485989 40A -0.483878 41A -0.463976 42A -0.451497 43A -0.439217 44A -0.437044 45A -0.427630 46A -0.420659 47A -0.402946 48A -0.385847 49A -0.377586 50A -0.376909 51A -0.366024 52A -0.353853 53A -0.347612 54A -0.338128 55A -0.306088 56A -0.284853 57A -0.277863 58A -0.254463 59A -0.198243 60A -0.191082 61A -0.150238 62A -0.114261 Virtual: 63A -0.007922 64A 0.026628 65A 0.036743 66A 0.038473 67A 0.047733 68A 0.049760 69A 0.083202 70A 0.084330 71A 0.091813 72A 0.099327 73A 0.102997 74A 0.106536 75A 0.113812 76A 0.122145 77A 0.127726 78A 0.147186 79A 0.148168 80A 0.150011 81A 0.161689 82A 0.180757 83A 0.194326 84A 0.198481 85A 0.204904 86A 0.217099 87A 0.242602 88A 0.261277 89A 0.267318 90A 0.275205 91A 0.285795 92A 0.314041 93A 0.344758 94A 0.353708 95A 0.363738 96A 0.374944 97A 0.402358 98A 0.414749 99A 0.425645 100A 0.432928 101A 0.438499 102A 0.445316 103A 0.450356 104A 0.457299 105A 0.466813 106A 0.474439 107A 0.479183 108A 0.492746 109A 0.501166 110A 0.506624 111A 0.518320 112A 0.526970 113A 0.535510 114A 0.539181 115A 0.547098 116A 0.547881 117A 0.553194 118A 0.561705 119A 0.565308 120A 0.577667 121A 0.584204 122A 0.590871 123A 0.595472 124A 0.606817 125A 0.607967 126A 0.629682 127A 0.633624 128A 0.644975 129A 0.648220 130A 0.651124 131A 0.656790 132A 0.663590 133A 0.670034 134A 0.672136 135A 0.690539 136A 0.708856 137A 0.711998 138A 0.726441 139A 0.737560 140A 0.742505 141A 0.750267 142A 0.765141 143A 0.772273 144A 0.779856 145A 0.793873 146A 0.807790 147A 0.822577 148A 0.830784 149A 0.845557 150A 0.860311 151A 0.879192 152A 0.886431 153A 0.896774 154A 0.905369 155A 0.914071 156A 0.920838 157A 0.933115 158A 0.951288 159A 0.968560 160A 0.974102 161A 0.982241 162A 0.987156 163A 0.996381 164A 0.998191 165A 1.006047 166A 1.017006 167A 1.022944 168A 1.029884 169A 1.035125 170A 1.038485 171A 1.042791 172A 1.058736 173A 1.073612 174A 1.075385 175A 1.089591 176A 1.096443 177A 1.108023 178A 1.124544 179A 1.129495 180A 1.152160 181A 1.164739 182A 1.186949 183A 1.255013 184A 1.274599 185A 1.293988 186A 1.302542 187A 1.321735 188A 1.331411 189A 1.339541 190A 1.358779 191A 1.380261 192A 1.386982 193A 1.406041 194A 1.412247 195A 1.419248 196A 1.438027 197A 1.449744 198A 1.466551 199A 1.473038 200A 1.476528 201A 1.487046 202A 1.502409 203A 1.525609 204A 1.541369 205A 1.547077 206A 1.550954 207A 1.557135 208A 1.563376 209A 1.568436 210A 1.574613 211A 1.592618 212A 1.596483 213A 1.602282 214A 1.612430 215A 1.614303 216A 1.621852 217A 1.625671 218A 1.637925 219A 1.645927 220A 1.656611 221A 1.683470 222A 1.685649 223A 1.692380 224A 1.703102 225A 1.705889 226A 1.717769 227A 1.731208 228A 1.750961 229A 1.760329 230A 1.765406 231A 1.784021 232A 1.792496 233A 1.801721 234A 1.811551 235A 1.823970 236A 1.829451 237A 1.841772 238A 1.861370 239A 1.872921 240A 1.901236 241A 1.911951 242A 1.923728 243A 1.930453 244A 1.933996 245A 1.946977 246A 1.955147 247A 1.965327 248A 1.976912 249A 1.986029 250A 2.001511 251A 2.013414 252A 2.020106 253A 2.041203 254A 2.061693 255A 2.067493 256A 2.081698 257A 2.090148 258A 2.100669 259A 2.117180 260A 2.120165 261A 2.135421 262A 2.140706 263A 2.162195 264A 2.195171 265A 2.201584 266A 2.231680 267A 2.247121 268A 2.271637 269A 2.275090 270A 2.325952 271A 2.329142 272A 2.340717 273A 2.363881 274A 2.377130 275A 2.391004 276A 2.401918 277A 2.409868 278A 2.418414 279A 2.426316 280A 2.455086 281A 2.519972 282A 2.532825 283A 2.538073 284A 2.551309 285A 2.564438 286A 2.574010 287A 2.590762 288A 2.594603 289A 2.606774 290A 2.623798 291A 2.629360 292A 2.649979 293A 2.674221 294A 2.691311 295A 2.695981 296A 2.719167 297A 2.728069 298A 2.734919 299A 2.831111 300A 2.842536 301A 2.864099 302A 2.872287 303A 2.881823 304A 2.903518 305A 2.915665 306A 2.940772 307A 2.958928 308A 2.983630 309A 3.016168 310A 3.222110 311A 3.341908 312A 3.355602 313A 3.411533 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28525952424548 => Energetics <= Nuclear Repulsion Energy = 1186.3876975820357984 One-Electron Energy = -3405.0294876854272843 Two-Electron Energy = 1533.0199767145138594 DFT Exchange-Correlation Energy = -87.6358584253678714 Empirical Dispersion Energy = -0.0275877100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2852595242454754 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.3738900 -0.8964915 2.4773984 Dipole Y : 0.3945999 -0.0914923 0.3031077 Dipole Z : 0.4376529 -1.6763199 -1.2386671 Magnitude : 2.7863369 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:06 2023 Module time: user time = 174.45 seconds = 2.91 minutes system time = 6.01 seconds = 0.10 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 326.00 seconds = 5.43 minutes system time = 10.67 seconds = 0.18 minutes total time = 32 seconds = 0.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 1186.387697582035798 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002295284481 -0.008934224631 0.001660485803 2 0.002435142299 0.019519980073 0.005852088955 3 -0.001839274450 -0.008047986305 -0.002844218997 4 -0.004501077893 -0.004387947141 -0.001628140554 5 -0.000756685398 -0.013882817487 -0.002342622831 6 0.001056999287 -0.003366107914 -0.000534352722 7 0.002896270798 -0.002510328423 0.003743967161 8 0.002267116120 0.010886782199 -0.003829136236 9 0.004151733613 0.000639473488 -0.000338044667 10 0.000445085386 0.000732065644 0.000952126894 11 0.003970137570 0.003220673016 -0.000572264419 12 -0.000707251270 0.003175576275 -0.000290600974 13 -0.005649142871 0.001697294980 0.000309727533 14 0.000875203058 0.001689032725 0.001122388948 15 -0.004245656711 -0.006869916376 -0.008095550249 16 -0.000649867556 -0.010920129018 0.001344271406 17 -0.001460487396 -0.001208874842 -0.002037307638 18 -0.002074689267 0.010189806941 -0.004404424240 19 0.000941422195 0.002597387080 0.011016244110 20 0.000551371766 -0.003053632084 0.001525201482 21 0.002981547204 -0.010456810649 0.003400724728 22 -0.000617858135 0.002462690898 -0.001204315134 23 0.007949199836 -0.002993749657 0.006086823078 24 -0.010552052207 -0.001430098206 -0.003881400714 25 0.001865469570 0.001394210552 0.003021871289 26 -0.005848440415 0.001938363263 -0.009985927538 27 0.007070883024 0.006642235784 0.003338205259 28 -0.002548687354 -0.000419551098 -0.001487939236 29 -0.000313691416 -0.002940793464 0.000386318264 30 0.002091879260 0.010722596419 -0.002631918756 31 0.002129214786 0.000587877715 0.002869843808 32 0.000373774148 0.003283610932 -0.000483548181 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:14 2023 Module time: user time = 76.31 seconds = 1.27 minutes system time = 1.87 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 402.73 seconds = 6.71 minutes system time = 12.56 seconds = 0.21 minutes total time = 40 seconds = 0.67 minutes Psi4 stopped on: Monday, 04 September 2023 02:32PM Psi4 wall time for execution: 0:00:25.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284, 1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:14 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Gh(N) 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 Gh(C) 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 Gh(H) 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 Gh(C) 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 Gh(C) 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 Gh(H) 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 Gh(C) 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 Gh(H) 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 Gh(N) 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 Gh(C) 4.728454440568 0.753806960682 0.578713623316 12.000000000000 Gh(H) 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 Gh(N) 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 Gh(N) 5.509498430494 3.329886206941 1.013372477406 14.003074004430 Gh(H) 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 Gh(H) 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 Gh(C) 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 Gh(H) 7.369553399139 3.467045533791 1.523129576844 1.007825032230 Gh(H) 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02628 B = 0.00913 C = 0.00765 [cm^-1] Rotational constants: A = 787.74655 B = 273.67357 C = 229.20739 [MHz] Nuclear repulsion = 293.657306598095488 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4132673937E-04. Reciprocal condition number of the overlap matrix is 1.6674134378E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.41879948480772 -3.20419e+02 0.00000e+00 @DF-RKS iter 1: -320.41257077921597 6.22871e-03 2.97551e-03 DIIS/ADIIS @DF-RKS iter 2: -319.26579076810771 1.14678e+00 4.66447e-03 DIIS/ADIIS @DF-RKS iter 3: -320.76905026006239 -1.50326e+00 1.28636e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85109186126510 -8.20416e-02 4.46145e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85747459266798 -6.38273e-03 2.70252e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86102151019736 -3.54692e-03 9.86528e-05 DIIS @DF-RKS iter 7: -320.86148661697109 -4.65107e-04 1.78773e-05 DIIS @DF-RKS iter 8: -320.86149644770853 -9.83074e-06 1.08196e-05 DIIS @DF-RKS iter 9: -320.86150163683675 -5.18913e-06 1.63963e-06 DIIS @DF-RKS iter 10: -320.86150172713195 -9.02952e-08 8.70287e-07 DIIS @DF-RKS iter 11: -320.86150176265295 -3.55210e-08 1.47335e-07 DIIS @DF-RKS iter 12: -320.86150176367886 -1.02591e-09 4.05376e-08 DIIS @DF-RKS iter 13: -320.86150176376981 -9.09495e-11 1.27902e-08 DIIS @DF-RKS iter 14: -320.86150176377731 -7.50333e-12 4.58439e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000682091 ; deviation = 6.821e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339700 2A -14.335470 3A -14.320088 4A -10.241231 5A -10.200938 6A -10.197061 7A -10.178176 8A -0.953768 9A -0.892715 10A -0.866170 11A -0.733682 12A -0.680580 13A -0.609768 14A -0.534782 15A -0.515833 16A -0.509496 17A -0.464339 18A -0.449932 19A -0.427901 20A -0.400686 21A -0.382181 22A -0.361988 23A -0.311766 24A -0.280497 25A -0.218961 26A -0.140221 Virtual: 27A 0.010698 28A 0.025891 29A 0.047679 30A 0.073949 31A 0.085202 32A 0.092708 33A 0.102960 34A 0.106031 35A 0.121385 36A 0.130228 37A 0.137656 38A 0.143687 39A 0.154154 40A 0.166478 41A 0.197775 42A 0.208385 43A 0.215824 44A 0.226279 45A 0.238439 46A 0.253621 47A 0.269716 48A 0.282128 49A 0.289729 50A 0.317609 51A 0.327995 52A 0.336019 53A 0.340709 54A 0.345146 55A 0.394951 56A 0.402585 57A 0.403935 58A 0.411317 59A 0.420125 60A 0.441485 61A 0.444347 62A 0.457156 63A 0.460844 64A 0.471402 65A 0.482368 66A 0.492226 67A 0.497387 68A 0.503246 69A 0.522397 70A 0.525448 71A 0.532699 72A 0.545260 73A 0.545950 74A 0.559886 75A 0.569423 76A 0.586788 77A 0.592226 78A 0.608314 79A 0.612942 80A 0.620664 81A 0.638486 82A 0.642991 83A 0.647204 84A 0.674707 85A 0.690100 86A 0.697069 87A 0.705413 88A 0.711548 89A 0.718496 90A 0.734116 91A 0.739319 92A 0.749773 93A 0.753722 94A 0.766719 95A 0.778579 96A 0.788057 97A 0.806844 98A 0.815613 99A 0.825695 100A 0.832211 101A 0.842121 102A 0.866080 103A 0.879701 104A 0.903734 105A 0.909057 106A 0.920631 107A 0.930538 108A 0.946741 109A 0.969290 110A 0.977919 111A 0.984347 112A 0.991603 113A 1.009267 114A 1.026454 115A 1.028173 116A 1.037440 117A 1.042410 118A 1.054127 119A 1.068854 120A 1.072032 121A 1.090135 122A 1.130257 123A 1.142195 124A 1.162199 125A 1.196594 126A 1.268907 127A 1.305845 128A 1.325734 129A 1.355207 130A 1.387918 131A 1.396678 132A 1.420719 133A 1.430620 134A 1.439551 135A 1.452866 136A 1.471146 137A 1.497505 138A 1.531128 139A 1.549443 140A 1.573008 141A 1.583133 142A 1.594761 143A 1.609328 144A 1.626135 145A 1.637877 146A 1.644756 147A 1.651265 148A 1.664305 149A 1.676200 150A 1.702213 151A 1.707171 152A 1.717329 153A 1.727756 154A 1.731374 155A 1.741544 156A 1.745142 157A 1.754083 158A 1.766406 159A 1.768280 160A 1.774913 161A 1.792955 162A 1.810527 163A 1.816945 164A 1.833289 165A 1.841858 166A 1.861479 167A 1.876790 168A 1.888116 169A 1.915311 170A 1.930624 171A 1.936922 172A 1.950808 173A 1.959020 174A 1.969144 175A 1.970943 176A 1.982378 177A 1.988573 178A 1.991641 179A 2.018130 180A 2.019896 181A 2.028444 182A 2.037811 183A 2.046493 184A 2.055863 185A 2.058608 186A 2.066981 187A 2.071274 188A 2.077805 189A 2.086690 190A 2.097724 191A 2.115233 192A 2.122736 193A 2.134722 194A 2.161905 195A 2.183051 196A 2.187897 197A 2.198665 198A 2.205684 199A 2.223838 200A 2.233215 201A 2.241283 202A 2.250195 203A 2.258943 204A 2.299307 205A 2.302681 206A 2.312692 207A 2.333308 208A 2.350864 209A 2.351766 210A 2.371671 211A 2.383544 212A 2.391963 213A 2.401381 214A 2.413576 215A 2.421769 216A 2.430978 217A 2.461702 218A 2.481314 219A 2.495346 220A 2.496412 221A 2.508661 222A 2.526682 223A 2.551088 224A 2.561172 225A 2.565726 226A 2.589123 227A 2.595400 228A 2.602733 229A 2.636547 230A 2.650415 231A 2.670293 232A 2.686942 233A 2.698017 234A 2.701446 235A 2.705098 236A 2.722570 237A 2.749636 238A 2.773013 239A 2.776346 240A 2.786305 241A 2.807825 242A 2.834821 243A 2.847372 244A 2.879970 245A 2.896775 246A 2.916793 247A 2.924497 248A 2.938245 249A 2.958671 250A 2.970744 251A 3.004486 252A 3.025085 253A 3.076608 254A 3.102055 255A 3.121557 256A 3.163637 257A 3.187223 258A 3.202749 259A 3.204028 260A 3.224026 261A 3.236121 262A 3.363368 263A 3.382629 264A 3.415078 265A 3.494647 266A 3.582106 267A 3.637289 268A 3.671155 269A 3.683375 270A 3.720184 271A 3.733352 272A 3.750387 273A 3.770826 274A 3.777399 275A 3.845795 276A 3.905490 277A 3.916380 278A 4.028509 279A 4.055619 280A 4.156057 281A 4.201833 282A 4.234082 283A 4.289519 284A 4.401875 285A 4.434047 286A 4.470573 287A 4.586357 288A 4.602350 289A 4.679229 290A 4.726600 291A 4.736866 292A 4.759952 293A 5.111197 294A 5.152029 295A 5.384520 296A 5.495159 297A 5.512692 298A 5.649615 299A 5.713160 300A 5.730546 301A 5.764087 302A 5.858672 303A 5.930422 304A 18.112718 305A 18.134994 306A 18.192840 307A 18.602346 308A 18.682121 309A 18.759375 310A 25.217866 311A 25.256646 312A 25.302187 313A 25.341832 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86150176377731 => Energetics <= Nuclear Repulsion Energy = 293.6573065980954880 One-Electron Energy = -1015.7168423259739711 Two-Electron Energy = 437.6749845133068675 DFT Exchange-Correlation Energy = -36.4694444292056517 Empirical Dispersion Energy = -0.0075061200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8615017637772553 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.3701107 -287.8922648 0.4778459 Dipole Y : 31.1371483 -30.7194548 0.4176935 Dipole Z : -28.9590555 28.5864968 -0.3725586 Magnitude : 0.7359379 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:30 2023 Module time: user time = 160.88 seconds = 2.68 minutes system time = 3.04 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 564.86 seconds = 9.41 minutes system time = 15.65 seconds = 0.26 minutes total time = 56 seconds = 0.93 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.500818233168 0.816212954996 0.781712028830 12.000000000000 C -6.916130616673 1.006491009246 1.604109670348 12.000000000000 C -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 N -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 C -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 H -7.526548759191 2.536437998035 2.826204286216 1.007825032230 H -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 N -2.599306339399 2.602737036037 1.290144751508 14.003074004430 N -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 H -3.241308476207 4.345878674415 1.766206673526 1.007825032230 H -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 H -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 H -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 H -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 Gh(N) 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 Gh(C) 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 Gh(H) 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 Gh(C) 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 Gh(C) 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 Gh(H) 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 Gh(C) 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 Gh(H) 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 Gh(N) 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 Gh(C) 4.728454440568 0.753806960682 0.578713623316 12.000000000000 Gh(H) 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 Gh(N) 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 Gh(N) 5.509498430494 3.329886206941 1.013372477406 14.003074004430 Gh(H) 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 Gh(H) 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 Gh(C) 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 Gh(H) 7.369553399139 3.467045533791 1.523129576844 1.007825032230 Gh(H) 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 293.657306598095488 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001294337720 -0.006581462291 0.001658942894 2 0.001411549688 0.021614995393 0.006161778316 3 -0.003117513690 -0.009368049366 -0.003194449871 4 -0.006288902238 -0.005799998959 -0.000889420672 5 0.001058236769 -0.008770923320 -0.001936356077 6 0.001119262313 -0.003756812836 0.000287831432 7 0.005840399584 -0.004439975038 0.000671815353 8 -0.003237516080 0.010602055113 -0.003029709134 9 -0.001403530011 -0.000370776578 0.002279583648 10 -0.000679176003 -0.000210835529 0.001781207484 11 0.008081234671 0.001749495469 -0.004014956242 12 -0.000232781917 0.002608092641 -0.000069245009 13 -0.005747725412 0.001525886727 -0.000603305073 14 0.000446911776 0.001362273117 0.001329886791 15 0.000265790680 -0.000113321369 0.000070157618 16 0.000042013103 -0.000031982674 0.000002838774 17 0.000263355699 0.000045630776 -0.000142900003 18 0.000041725124 0.000028544406 0.000000678880 19 0.000229706014 -0.000138670214 -0.000229324000 20 0.000012607867 0.000000562529 -0.000014447736 21 0.000005809287 -0.000001044144 0.000017100386 22 -0.000000387968 -0.000001944227 0.000000387011 23 0.000009794426 -0.000008325060 0.000002604613 24 0.000085927752 -0.000035344944 -0.000042201263 25 0.000000171397 0.000000599097 0.000000052956 26 0.000232457592 0.000112956013 -0.000021427563 27 0.000016393060 0.000029966385 0.000024111051 28 0.000192009894 -0.000044996048 -0.000061397362 29 -0.000004075348 0.000004531976 0.000005466888 30 0.000058230106 0.000003932340 -0.000031928348 31 0.000001009500 -0.000000789040 -0.000000888253 32 0.000005924915 -0.000004318105 -0.000002646896 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:38 2023 Module time: user time = 76.82 seconds = 1.28 minutes system time = 1.58 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 642.30 seconds = 10.71 minutes system time = 17.26 seconds = 0.29 minutes total time = 64 seconds = 1.07 minutes Psi4 stopped on: Monday, 04 September 2023 02:32PM Psi4 wall time for execution: 0:00:24.02 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.500818233167505, 0.8162129549958169, 0.7817120288298021, -6.916130616672722, 1.0064910092463266, 1.6041096703476474, -7.65691529540761, -3.3071086015719247, 0.18427082458800503, -8.708116875490196, -1.0914461233720296, 1.3090330743576222, -5.252413298072947, -3.4460767742694816, -0.6304583083127325, -7.52654875919065, 2.536437998034706, 2.826204286215925, -1.2075551355493859, 2.651336162154468, -0.04469496901938198, -2.599306339399467, 2.602737036036701, 1.2901447515076176, -3.626523137552517, -1.2764864615151312, -0.6604171948262457, -3.241308476207018, 4.345878674415449, 1.7662066735262139, -1.7463547744057244, -1.65496615784676, -0.36903956765145307, -4.427995350354376, -5.1734669406801785, -1.3716033200252227, -10.350851846823085, -0.5350630553498388, 0.4323154254388431, -8.896361319868056, -4.950354139109389, 0.1379785627406284, 1.9992645569529246, -2.386712408804412, -1.4549513348502692, 3.5257201822382145, -4.261600007882659, -0.19333249235568148, 1.2750856575728842, 1.4120212090980828, -4.428790529488919, 3.0452703350535657, 4.435134653410083, -2.707885978729838, 2.9752353085015395, 0.15651332515347868, -1.1527651923337854, 2.429466775434262, 5.758838293468803, -4.145597022704566, 5.294298346847859, -3.654074280172356, 1.5246079095920513, 6.341190104145159, -5.086789077243986, 2.554505227562281, 5.801268156942911, -1.1004571123259241, 2.2586591728884917, 4.728454440567606, 0.7538069606821384, 0.5787136233164749, 7.663681144743697, -0.7683856692312526, 2.6594770571874995, 1.6978137635636394, 2.0649175981216383, -2.6559093640053004, 5.509498430494347, 3.3298862069407344, 1.013372477405786, 1.7102255792419534, -2.819779943420736, -3.322146217919741, 5.749154612663325, 6.845167576757778, -0.956830242926717, 4.8228177445669935, 5.015571837413352, -0.9890000145207097, 7.369553399138524, 3.4670455337910036, 1.523129576844106, 3.0517234852103456, -6.205710334737903, -0.6367883806069623], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:38 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.500818233168 0.816212954996 0.781712028830 12.000000000000 Gh(C) -6.916130616673 1.006491009246 1.604109670348 12.000000000000 Gh(C) -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 Gh(N) -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 Gh(C) -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 Gh(H) -7.526548759191 2.536437998035 2.826204286216 1.007825032230 Gh(H) -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 Gh(N) -2.599306339399 2.602737036037 1.290144751508 14.003074004430 Gh(N) -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 Gh(H) -3.241308476207 4.345878674415 1.766206673526 1.007825032230 Gh(H) -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 Gh(H) -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 Gh(H) -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 Gh(H) -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02628 B = 0.00913 C = 0.00765 [cm^-1] Rotational constants: A = 787.74655 B = 273.67357 C = 229.20739 [MHz] Nuclear repulsion = 515.445870481428415 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.940 GiB; user supplied 2.479 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2538 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.8022 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.109 [GiB]. Minimum eigenvalue in the overlap matrix is 9.4132673937E-04. Reciprocal condition number of the overlap matrix is 1.6674134378E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.04707653367450 -4.52047e+02 0.00000e+00 @DF-RKS iter 1: -451.89589227104966 1.51184e-01 3.12890e-03 DIIS/ADIIS @DF-RKS iter 2: -451.71125436766340 1.84638e-01 3.77049e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40287505704134 -6.91621e-01 3.69821e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40765002174652 -4.77496e-03 1.82354e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40907979853353 -1.42978e-03 5.78145e-05 DIIS @DF-RKS iter 6: -452.40915928732534 -7.94888e-05 4.10472e-05 DIIS @DF-RKS iter 7: -452.40924904632004 -8.97590e-05 3.22799e-06 DIIS @DF-RKS iter 8: -452.40924940091787 -3.54598e-07 1.90187e-06 DIIS @DF-RKS iter 9: -452.40924957034110 -1.69423e-07 4.29171e-07 DIIS @DF-RKS iter 10: -452.40924957730044 -6.95934e-09 2.28119e-07 DIIS @DF-RKS iter 11: -452.40924957993985 -2.63941e-09 4.16304e-08 DIIS @DF-RKS iter 12: -452.40924958004632 -1.06468e-10 1.19591e-08 DIIS @DF-RKS iter 13: -452.40924958005144 -5.11591e-12 7.07259e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999977019 ; deviation = -2.298e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343445 2A -14.343050 3A -14.342895 4A -14.341864 5A -10.231957 6A -10.228420 7A -10.209942 8A -10.208611 9A -10.207560 10A -10.206909 11A -0.970415 12A -0.917738 13A -0.915264 14A -0.867189 15A -0.758832 16A -0.706752 17A -0.691460 18A -0.631547 19A -0.556823 20A -0.552609 21A -0.520969 22A -0.512377 23A -0.478844 24A -0.475606 25A -0.447726 26A -0.435889 27A -0.422696 28A -0.411992 29A -0.367931 30A -0.361407 31A -0.351154 32A -0.336446 33A -0.287510 34A -0.262465 35A -0.180451 36A -0.132067 Virtual: 37A 0.007892 38A 0.036389 39A 0.047114 40A 0.054002 41A 0.059985 42A 0.081946 43A 0.094144 44A 0.101748 45A 0.116995 46A 0.117851 47A 0.122515 48A 0.128530 49A 0.140954 50A 0.158436 51A 0.170672 52A 0.186074 53A 0.201432 54A 0.211169 55A 0.214993 56A 0.230592 57A 0.238989 58A 0.266769 59A 0.276590 60A 0.291746 61A 0.299855 62A 0.304471 63A 0.328198 64A 0.339589 65A 0.368106 66A 0.381291 67A 0.392344 68A 0.403018 69A 0.408468 70A 0.419421 71A 0.432241 72A 0.436595 73A 0.457047 74A 0.459269 75A 0.472075 76A 0.478229 77A 0.491468 78A 0.493617 79A 0.504981 80A 0.512276 81A 0.517094 82A 0.530901 83A 0.544745 84A 0.549398 85A 0.555691 86A 0.557041 87A 0.564395 88A 0.576758 89A 0.581197 90A 0.589033 91A 0.617442 92A 0.624993 93A 0.631806 94A 0.639842 95A 0.652338 96A 0.658659 97A 0.669678 98A 0.674227 99A 0.681132 100A 0.687317 101A 0.699803 102A 0.712512 103A 0.728036 104A 0.732189 105A 0.754202 106A 0.761032 107A 0.762149 108A 0.766747 109A 0.773247 110A 0.802094 111A 0.809526 112A 0.816991 113A 0.840848 114A 0.850008 115A 0.866553 116A 0.870812 117A 0.890991 118A 0.902159 119A 0.915996 120A 0.930092 121A 0.935154 122A 0.968184 123A 0.976164 124A 0.988826 125A 0.995763 126A 1.002754 127A 1.008710 128A 1.015946 129A 1.032217 130A 1.036373 131A 1.042207 132A 1.048332 133A 1.058706 134A 1.069914 135A 1.077895 136A 1.091163 137A 1.128227 138A 1.141118 139A 1.150971 140A 1.167877 141A 1.268561 142A 1.283301 143A 1.308308 144A 1.322782 145A 1.336264 146A 1.385228 147A 1.408462 148A 1.414096 149A 1.418400 150A 1.424106 151A 1.433939 152A 1.452237 153A 1.489581 154A 1.493903 155A 1.538235 156A 1.558985 157A 1.566705 158A 1.569209 159A 1.574887 160A 1.603912 161A 1.609691 162A 1.620097 163A 1.621876 164A 1.624481 165A 1.631357 166A 1.650413 167A 1.657660 168A 1.673272 169A 1.679297 170A 1.695308 171A 1.705667 172A 1.711696 173A 1.719281 174A 1.738271 175A 1.742321 176A 1.756679 177A 1.762876 178A 1.772774 179A 1.781037 180A 1.805221 181A 1.810189 182A 1.821119 183A 1.829734 184A 1.839977 185A 1.853370 186A 1.858711 187A 1.893998 188A 1.914931 189A 1.934278 190A 1.940858 191A 1.945898 192A 1.949230 193A 1.952565 194A 1.961474 195A 1.972234 196A 1.975551 197A 1.986141 198A 1.992990 199A 2.013007 200A 2.039920 201A 2.043783 202A 2.052102 203A 2.064874 204A 2.078981 205A 2.093323 206A 2.098429 207A 2.110307 208A 2.112595 209A 2.136412 210A 2.139501 211A 2.149674 212A 2.169209 213A 2.179164 214A 2.186973 215A 2.198514 216A 2.226053 217A 2.234148 218A 2.240950 219A 2.254211 220A 2.263782 221A 2.276654 222A 2.304708 223A 2.312273 224A 2.338226 225A 2.342993 226A 2.352191 227A 2.362436 228A 2.378381 229A 2.388448 230A 2.390899 231A 2.396621 232A 2.412072 233A 2.419592 234A 2.431909 235A 2.441684 236A 2.460664 237A 2.504041 238A 2.523227 239A 2.539767 240A 2.549547 241A 2.555735 242A 2.576512 243A 2.585399 244A 2.589185 245A 2.608283 246A 2.622122 247A 2.641714 248A 2.653636 249A 2.668190 250A 2.674293 251A 2.690498 252A 2.706789 253A 2.728641 254A 2.743064 255A 2.758227 256A 2.772161 257A 2.795488 258A 2.829287 259A 2.860421 260A 2.872202 261A 2.887610 262A 2.898511 263A 2.920419 264A 2.923560 265A 2.942686 266A 2.962387 267A 2.989232 268A 2.997631 269A 3.036512 270A 3.090923 271A 3.166558 272A 3.206071 273A 3.240362 274A 3.312627 275A 3.357309 276A 3.371886 277A 3.388158 278A 3.580417 279A 3.624142 280A 3.640432 281A 3.677682 282A 3.696690 283A 3.716482 284A 3.740024 285A 3.797823 286A 3.869780 287A 3.882021 288A 4.049517 289A 4.093908 290A 4.157784 291A 4.290725 292A 4.326360 293A 4.396140 294A 4.449855 295A 4.630372 296A 4.731004 297A 4.750102 298A 4.813708 299A 5.126771 300A 5.410065 301A 5.519108 302A 5.683597 303A 5.744015 304A 5.837199 305A 5.961869 306A 6.036545 307A 18.103633 308A 18.144126 309A 18.597564 310A 18.701144 311A 25.243689 312A 25.322357 313A 25.352105 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40924958005144 => Energetics <= Nuclear Repulsion Energy = 515.4458704814284147 One-Electron Energy = -1634.4940633284445539 Two-Electron Energy = 717.7920318753737092 DFT Exchange-Correlation Energy = -51.1411930784088113 Empirical Dispersion Energy = -0.0118955300000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4092495800513802 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -285.8292285 286.9957733 1.1665447 Dipole Y : -30.8023833 30.6279625 -0.1744208 Dipole Z : 29.4427766 -30.2628167 -0.8200402 Magnitude : 1.4365636 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:32:53 2023 Module time: user time = 152.45 seconds = 2.54 minutes system time = 3.30 seconds = 0.06 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 795.97 seconds = 13.27 minutes system time = 20.60 seconds = 0.34 minutes total time = 79 seconds = 1.32 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:32:53 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.500818233168 0.816212954996 0.781712028830 12.000000000000 Gh(C) -6.916130616673 1.006491009246 1.604109670348 12.000000000000 Gh(C) -7.656915295408 -3.307108601572 0.184270824588 12.000000000000 Gh(N) -8.708116875490 -1.091446123372 1.309033074358 14.003074004430 Gh(C) -5.252413298073 -3.446076774269 -0.630458308313 12.000000000000 Gh(H) -7.526548759191 2.536437998035 2.826204286216 1.007825032230 Gh(H) -1.207555135549 2.651336162154 -0.044694969019 1.007825032230 Gh(N) -2.599306339399 2.602737036037 1.290144751508 14.003074004430 Gh(N) -3.626523137553 -1.276486461515 -0.660417194826 14.003074004430 Gh(H) -3.241308476207 4.345878674415 1.766206673526 1.007825032230 Gh(H) -1.746354774406 -1.654966157847 -0.369039567651 1.007825032230 Gh(H) -4.427995350354 -5.173466940680 -1.371603320025 1.007825032230 Gh(H) -10.350851846823 -0.535063055350 0.432315425439 1.007825032230 Gh(H) -8.896361319868 -4.950354139109 0.137978562741 1.007825032230 N 1.999264556953 -2.386712408804 -1.454951334850 14.003074004430 C 3.525720182238 -4.261600007883 -0.193332492356 12.000000000000 H 1.275085657573 1.412021209098 -4.428790529489 1.007825032230 C 3.045270335054 4.435134653410 -2.707885978730 12.000000000000 C 2.975235308502 0.156513325153 -1.152765192334 12.000000000000 H 2.429466775434 5.758838293469 -4.145597022705 1.007825032230 C 5.294298346848 -3.654074280172 1.524607909592 12.000000000000 H 6.341190104145 -5.086789077244 2.554505227562 1.007825032230 N 5.801268156943 -1.100457112326 2.258659172888 14.003074004430 C 4.728454440568 0.753806960682 0.578713623316 12.000000000000 H 7.663681144744 -0.768385669231 2.659477057187 1.007825032230 N 1.697813763564 2.064917598122 -2.655909364005 14.003074004430 N 5.509498430494 3.329886206941 1.013372477406 14.003074004430 H 1.710225579242 -2.819779943421 -3.322146217920 1.007825032230 H 5.749154612663 6.845167576758 -0.956830242927 1.007825032230 C 4.822817744567 5.015571837413 -0.989000014521 12.000000000000 H 7.369553399139 3.467045533791 1.523129576844 1.007825032230 H 3.051723485210 -6.205710334738 -0.636788380607 1.007825032230 Nuclear repulsion = 515.445870481428415 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 662082 Total Blocks = 4762 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000086090447 0.000026043198 -0.000054871991 2 -0.000024856807 0.000004402948 0.000020987221 3 -0.000020446443 -0.000003422395 0.000008097561 4 0.000005284478 -0.000000913358 -0.000000986624 5 -0.000043493990 0.000011185884 0.000000469113 6 0.000002189002 0.000001155537 -0.000000052951 7 -0.000070913281 0.000135828274 0.000602549180 8 -0.000189310838 -0.000037622047 0.000118892968 9 -0.000205323222 0.000014544877 -0.000103459160 10 -0.000046870918 0.000006852459 0.000018751098 11 -0.000304167271 0.000102816074 0.000951455060 12 -0.000084112409 -0.000038711980 0.000013350722 13 -0.000000228651 -0.000000139080 0.000000003564 14 -0.000000249071 0.000000302771 0.000000323958 15 -0.005541558547 -0.006430247905 -0.008395564789 16 0.001390978831 -0.013500525948 0.003399930414 17 -0.002927585505 -0.001316753983 -0.001986969376 18 0.000202201021 0.013587588836 -0.004915134314 19 0.006323323501 0.002728458395 0.011718564270 20 0.000498986287 -0.003349839647 0.001572090326 21 0.002119181372 -0.009477177526 0.003219501051 22 -0.000659618304 0.002563249665 -0.001428191687 23 0.007621816584 -0.002615582381 0.003240197405 24 -0.009850424877 -0.001217411476 -0.001516893137 25 0.001351373604 0.001484277593 0.003675642790 26 -0.006909373593 0.001266671855 -0.010468388953 27 0.007096132479 0.005387998503 0.000840409284 28 -0.002628811062 -0.000413962863 -0.002254306369 29 -0.000307265564 -0.003075846689 0.000258692378 30 0.001371246263 0.009675048974 -0.001501813939 31 0.001655990267 0.000835663615 0.003477663373 32 0.000254203075 0.003591051983 -0.000483373359 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:01 2023 Module time: user time = 72.26 seconds = 1.20 minutes system time = 1.59 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 868.53 seconds = 14.48 minutes system time = 22.20 seconds = 0.37 minutes total time = 87 seconds = 1.45 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:22.89 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.263913112513 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.278421292930 -0.014508180417 -9.104020658734 -0.014508180417 -9.104020658734 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50081823 0.81621295 0.78171203 6.000000 12.000000 -6.91613062 1.00649101 1.60410967 6.000000 12.000000 -7.65691530 -3.30710860 0.18427082 7.000000 14.003074 -8.70811688 -1.09144612 1.30903307 6.000000 12.000000 -5.25241330 -3.44607677 -0.63045831 1.000000 1.007825 -7.52654876 2.53643800 2.82620429 1.000000 1.007825 -1.20755514 2.65133616 -0.04469497 7.000000 14.003074 -2.59930634 2.60273704 1.29014475 7.000000 14.003074 -3.62652314 -1.27648646 -0.66041719 1.000000 1.007825 -3.24130848 4.34587867 1.76620667 1.000000 1.007825 -1.74635477 -1.65496616 -0.36903957 1.000000 1.007825 -4.42799535 -5.17346694 -1.37160332 1.000000 1.007825 -10.35085185 -0.53506306 0.43231543 1.000000 1.007825 -8.89636132 -4.95035414 0.13797856 7.000000 14.003074 1.99926456 -2.38671241 -1.45495133 6.000000 12.000000 3.52572018 -4.26160001 -0.19333249 1.000000 1.007825 1.27508566 1.41202121 -4.42879053 6.000000 12.000000 3.04527034 4.43513465 -2.70788598 6.000000 12.000000 2.97523531 0.15651333 -1.15276519 1.000000 1.007825 2.42946678 5.75883829 -4.14559702 6.000000 12.000000 5.29429835 -3.65407428 1.52460791 1.000000 1.007825 6.34119010 -5.08678908 2.55450523 7.000000 14.003074 5.80126816 -1.10045711 2.25865917 6.000000 12.000000 4.72845444 0.75380696 0.57871362 1.000000 1.007825 7.66368114 -0.76838567 2.65947706 7.000000 14.003074 1.69781376 2.06491760 -2.65590936 7.000000 14.003074 5.50949843 3.32988621 1.01337248 1.000000 1.007825 1.71022558 -2.81977994 -3.32214622 1.000000 1.007825 5.74915461 6.84516758 -0.95683024 6.000000 12.000000 4.82281774 5.01557184 -0.98900001 1.000000 1.007825 7.36955340 3.46704553 1.52312958 1.000000 1.007825 3.05172349 -6.20571033 -0.63678838 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.500818 -2.381730 Y(1) = 0.816213 0.431921 Z(1) = 0.781712 0.413664 X(2) = -6.916131 -3.659859 Y(2) = 1.006491 0.532612 Z(2) = 1.604110 0.848858 X(3) = -7.656915 -4.051865 Y(3) = -3.307109 -1.750047 Z(3) = 0.184271 0.097512 X(4) = -8.708117 -4.608137 Y(4) = -1.091446 -0.577568 Z(4) = 1.309033 0.692710 X(5) = -5.252413 -2.779457 Y(5) = -3.446077 -1.823585 Z(5) = -0.630458 -0.333624 X(6) = -7.526549 -3.982878 Y(6) = 2.536438 1.342225 Z(6) = 2.826204 1.495563 X(7) = -1.207555 -0.639011 Y(7) = 2.651336 1.403027 Z(7) = -0.044695 -0.023652 X(8) = -2.599306 -1.375494 Y(8) = 2.602737 1.377309 Z(8) = 1.290145 0.682715 X(9) = -3.626523 -1.919073 Y(9) = -1.276486 -0.675488 Z(9) = -0.660417 -0.349478 X(10) = -3.241308 -1.715227 Y(10) = 4.345879 2.299740 Z(10) = 1.766207 0.934636 X(11) = -1.746355 -0.924131 Y(11) = -1.654966 -0.875770 Z(11) = -0.369040 -0.195287 X(12) = -4.427995 -2.343194 Y(12) = -5.173467 -2.737681 Z(12) = -1.371603 -0.725821 X(13) = -10.350852 -5.477435 Y(13) = -0.535063 -0.283143 Z(13) = 0.432315 0.228771 X(14) = -8.896361 -4.707752 Y(14) = -4.950354 -2.619615 Z(14) = 0.137979 0.073015 X(15) = 1.999265 1.057965 Y(15) = -2.386712 -1.262994 Z(15) = -1.454951 -0.769927 X(16) = 3.525720 1.865731 Y(16) = -4.261600 -2.255142 Z(16) = -0.193332 -0.102307 X(17) = 1.275086 0.674746 Y(17) = 1.412021 0.747209 Z(17) = -4.428791 -2.343615 X(18) = 3.045270 1.611488 Y(18) = 4.435135 2.346972 Z(18) = -2.707886 -1.432952 X(19) = 2.975235 1.574427 Y(19) = 0.156513 0.082823 Z(19) = -1.152765 -0.610017 X(20) = 2.429467 1.285618 Y(20) = 5.758838 3.047446 Z(20) = -4.145597 -2.193755 X(21) = 5.294298 2.801622 Y(21) = -3.654074 -1.933653 Z(21) = 1.524608 0.806788 X(22) = 6.341190 3.355613 Y(22) = -5.086789 -2.691813 Z(22) = 2.554505 1.351786 X(23) = 5.801268 3.069899 Y(23) = -1.100457 -0.582337 Z(23) = 2.258659 1.195231 X(24) = 4.728454 2.502190 Y(24) = 0.753807 0.398897 Z(24) = 0.578714 0.306242 X(25) = 7.663681 4.055445 Y(25) = -0.768386 -0.406612 Z(25) = 2.659477 1.407335 X(26) = 1.697814 0.898444 Y(26) = 2.064918 1.092707 Z(26) = -2.655909 -1.405447 X(27) = 5.509498 2.915501 Y(27) = 3.329886 1.762100 Z(27) = 1.013372 0.536254 X(28) = 1.710226 0.905012 Y(28) = -2.819780 -1.492163 Z(28) = -3.322146 -1.758004 X(29) = 5.749155 3.042322 Y(29) = 6.845168 3.622307 Z(29) = -0.956830 -0.506333 X(30) = 4.822818 2.552125 Y(30) = 5.015572 2.654126 Z(30) = -0.989000 -0.523356 X(31) = 7.369553 3.899800 Y(31) = 3.467046 1.834681 Z(31) = 1.523130 0.806005 X(32) = 3.051723 1.614903 Y(32) = -6.205710 -3.283920 Z(32) = -0.636788 -0.336974 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38173 0.01981 0.01272 -2.36901 Y(1) 0.43192 0.07237 0.04648 0.47840 Z(1) 0.41366 -0.01284 -0.00825 0.40542 X(2) -3.65986 -0.02068 -0.01329 -3.67314 Y(2) 0.53261 -0.15955 -0.10248 0.43013 Z(2) 0.84886 -0.04768 -0.03062 0.81823 X(3) -4.05187 0.01467 0.00942 -4.04244 Y(3) -1.75005 0.06615 0.04249 -1.70756 Z(3) 0.09751 0.02346 0.01507 0.11258 X(4) -4.60814 0.03591 0.02306 -4.58507 Y(4) -0.57757 0.03530 0.02267 -0.55490 Z(4) 0.69271 0.01399 0.00899 0.70170 X(5) -2.77946 0.00705 0.00453 -2.77493 Y(5) -1.82359 0.11544 0.07415 -1.74944 Z(5) -0.33362 0.02053 0.01319 -0.32044 X(6) -3.98288 -0.00866 -0.00556 -3.98844 Y(6) 1.34223 0.02770 0.01779 1.36001 Z(6) 1.49556 0.00440 0.00282 1.49839 X(7) -0.63901 -0.02548 -0.01637 -0.65538 Y(7) 1.40303 0.02209 0.01419 1.41722 Z(7) -0.02365 -0.02425 -0.01558 -0.03923 X(8) -1.37549 -0.02344 -0.01506 -1.39055 Y(8) 1.37731 -0.08907 -0.05721 1.32010 Z(8) 0.68272 0.03354 0.02154 0.70426 X(9) -1.91907 -0.04331 -0.02782 -1.94689 Y(9) -0.67549 -0.00491 -0.00315 -0.67864 Z(9) -0.34948 0.00508 0.00326 -0.34621 X(10) -1.71523 -0.00492 -0.00316 -1.71839 Y(10) 2.29974 -0.00637 -0.00409 2.29565 Z(10) 0.93464 -0.00860 -0.00552 0.92911 X(11) -0.92413 -0.03562 -0.02288 -0.94701 Y(11) -0.87577 -0.02481 -0.01593 -0.89170 Z(11) -0.19529 0.00819 0.00526 -0.19003 X(12) -2.34319 0.00503 0.00323 -2.33996 Y(12) -2.73768 -0.02672 -0.01716 -2.75485 Z(12) -0.72582 0.00256 0.00164 -0.72418 X(13) -5.47743 0.04675 0.03003 -5.44741 Y(13) -0.28314 -0.01407 -0.00904 -0.29218 Z(13) 0.22877 -0.00295 -0.00190 0.22688 X(14) -4.70775 -0.00733 -0.00471 -4.71246 Y(14) -2.61961 -0.01399 -0.00898 -2.62860 Z(14) 0.07302 -0.00932 -0.00599 0.06703 X(15) 1.05797 0.04082 0.02622 1.08418 Y(15) -1.26299 0.04918 0.03159 -1.23141 Z(15) -0.76993 0.06379 0.04097 -0.72896 X(16) 1.86573 0.00220 0.00141 1.86714 Y(16) -2.25514 0.09534 0.06124 -2.19391 Z(16) -0.10231 -0.01512 -0.00971 -0.11202 X(17) 0.67475 0.01820 0.01169 0.68643 Y(17) 0.74721 0.00963 0.00619 0.75339 Z(17) -2.34362 0.01183 0.00760 -2.33601 X(18) 1.61149 0.01246 0.00800 1.61949 Y(18) 2.34697 -0.08827 -0.05670 2.29028 Z(18) -1.43295 0.03707 0.02381 -1.40914 X(19) 1.57443 -0.01702 -0.01093 1.56349 Y(19) 0.08282 -0.02290 -0.01471 0.06812 Z(19) -0.61002 -0.08665 -0.05566 -0.66567 X(20) 1.28562 -0.00373 -0.00239 1.28323 Y(20) 3.04745 0.02555 0.01641 3.06386 Z(20) -2.19376 -0.01347 -0.00865 -2.20240 X(21) 2.80162 -0.02307 -0.01482 2.78681 Y(21) -1.93365 0.08245 0.05296 -1.88069 Z(21) 0.80679 -0.02769 -0.01778 0.78900 X(22) 3.35561 0.00478 0.00307 3.35868 Y(22) -2.69181 -0.02049 -0.01316 -2.70498 Z(22) 1.35179 0.01082 0.00695 1.35874 X(23) 3.06990 -0.06302 -0.04048 3.02942 Y(23) -0.58234 0.02487 0.01598 -0.56636 Z(23) 1.19523 -0.04320 -0.02775 1.16748 X(24) 2.50219 0.08591 0.05518 2.55737 Y(24) 0.39890 0.01095 0.00703 0.40593 Z(24) 0.30624 0.02787 0.01790 0.32415 X(25) 4.05545 -0.01428 -0.00917 4.04627 Y(25) -0.40661 -0.01149 -0.00738 -0.41399 Z(25) 1.40733 -0.02624 -0.01685 1.39048 X(26) 0.89844 0.05478 0.03519 0.93363 Y(26) 1.09271 -0.01176 -0.00755 1.08515 Z(26) -1.40545 0.07091 0.04555 -1.35990 X(27) 2.91550 -0.05355 -0.03439 2.88111 Y(27) 1.76210 -0.04977 -0.03196 1.73014 Z(27) 0.53625 -0.02159 -0.01387 0.52238 X(28) 0.90501 0.02743 0.01762 0.92263 Y(28) -1.49216 0.00241 0.00155 -1.49062 Z(28) -1.75800 0.00845 0.00543 -1.75258 X(29) 3.04232 0.00252 0.00162 3.04394 Y(29) 3.62231 0.02472 0.01588 3.63818 Z(29) -0.50633 -0.00296 -0.00190 -0.50823 X(30) 2.55213 -0.01559 -0.01001 2.54211 Y(30) 2.65413 -0.08602 -0.05525 2.59888 Z(30) -0.52336 0.02167 0.01392 -0.50944 X(31) 3.89980 -0.01637 -0.01051 3.88929 Y(31) 1.83468 -0.00554 -0.00356 1.83112 Z(31) 0.80601 -0.02535 -0.01628 0.78972 X(32) 1.61490 -0.00233 -0.00150 1.61341 Y(32) -3.28392 -0.02829 -0.01817 -3.30209 Z(32) -0.33697 0.00368 0.00237 -0.33461 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 1 -773.27842129 -7.73e+02 1.94e-02 4.98e-03 o 1.94e-01 4.98e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3690088018 0.4784047784 0.4054185991 C -3.6731441160 0.4301327720 0.8182343351 C -4.0424412062 -1.7075598751 0.1125829941 N -4.5850748434 -0.5548978286 0.7016963289 C -2.7749319760 -1.7494365628 -0.3204359875 H -3.9884388701 1.3600146621 1.4983871652 H -0.6553761384 1.4172150861 -0.0392298104 N -1.3905507809 1.3200968261 0.7042561482 N -1.9468946964 -0.6786394016 -0.3462137320 H -1.7183895849 2.2956484850 0.9291126640 H -0.9470092288 -0.8917044664 -0.1900292653 H -2.3399637622 -2.7548456080 -0.7241793787 H -5.4474078879 -0.2921799748 0.2268762955 H -4.7124590385 -2.6285992043 0.0670279832 N 1.0841820263 -1.2314063203 -0.7289573027 C 1.8671428220 -2.1939055663 -0.1120200258 H 0.6864341437 0.7533948513 -2.3360137941 C 1.6194898798 2.2902757409 -1.4091438601 C 1.5634941583 0.0681156302 -0.6656737451 H 1.2832256861 3.0638565635 -2.2024041841 C 2.7868052895 -1.8806937827 0.7890038260 H 3.3586842763 -2.7049750983 1.3587376178 N 3.0294208054 -0.5663613971 1.1674830443 C 2.5573709932 0.4059297683 0.3241450127 H 4.0462730559 -0.4139920653 1.3904809430 N 0.9336297258 1.0851537950 -1.3598986023 N 2.8811073004 1.7301350368 0.5223831833 H 0.9226277774 -1.4906168387 -1.7525784851 H 3.0439400480 3.6381830816 -0.5082349752 C 2.5421122922 2.5988782510 -0.5094391470 H 3.8892882634 1.8311223068 0.7897239832 H 1.6134057679 -3.3020944904 -0.3346083129 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.369008801770 0.478404778357 0.405418599082 C -3.673144116046 0.430132771966 0.818234335063 C -4.042441206161 -1.707559875095 0.112582994065 N -4.585074843395 -0.554897828616 0.701696328883 C -2.774931976030 -1.749436562800 -0.320435987498 H -3.988438870083 1.360014662117 1.498387165206 H -0.655376138356 1.417215086074 -0.039229810374 N -1.390550780914 1.320096826138 0.704256148156 N -1.946894696356 -0.678639401630 -0.346213732044 H -1.718389584877 2.295648485005 0.929112664004 H -0.947009228833 -0.891704466443 -0.190029265312 H -2.339963762220 -2.754845608045 -0.724179378675 H -5.447407887908 -0.292179974809 0.226876295456 H -4.712459038508 -2.628599204259 0.067027983199 N 1.084182026339 -1.231406320333 -0.728957302712 C 1.867142821972 -2.193905566345 -0.112020025757 H 0.686434143725 0.753394851307 -2.336013794111 C 1.619489879842 2.290275740875 -1.409143860063 C 1.563494158310 0.068115630224 -0.665673745091 H 1.283225686096 3.063856563535 -2.202404184080 C 2.786805289488 -1.880693782727 0.789003825988 H 3.358684276342 -2.704975098310 1.358737617822 N 3.029420805383 -0.566361397070 1.167483044264 C 2.557370993190 0.405929768257 0.324145012728 H 4.046273055935 -0.413992065289 1.390480943032 N 0.933629725782 1.085153794978 -1.359898602347 N 2.881107300412 1.730135036843 0.522383183347 H 0.922627777398 -1.490616838721 -1.752578485110 H 3.043940047980 3.638183081622 -0.508234975249 C 2.542112292154 2.598878251026 -0.509439147002 H 3.889288263446 1.831122306752 0.789723983199 H 1.613405767882 -3.302094490394 -0.334608312926 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12689 B = 0.01672 C = 0.01487 [cm^-1] Rotational constants: A = 3804.00130 B = 501.12445 C = 445.67912 [MHz] Nuclear repulsion = 298.757949656219068 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295573 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.676 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0854 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.912 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3646773627E-03. Reciprocal condition number of the overlap matrix is 2.4056344924E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.71628215852326 -3.20716e+02 0.00000e+00 @DF-RKS iter 1: -320.32025169340056 3.96030e-01 7.42165e-03 DIIS/ADIIS @DF-RKS iter 2: -319.86119202996377 4.59060e-01 1.02038e-02 DIIS/ADIIS @DF-RKS iter 3: -320.81251559749580 -9.51324e-01 1.45217e-03 DIIS/ADIIS @DF-RKS iter 4: -320.82232210646157 -9.80651e-03 1.04124e-03 DIIS/ADIIS @DF-RKS iter 5: -320.83097918383436 -8.65708e-03 3.14908e-04 DIIS/ADIIS @DF-RKS iter 6: -320.83175127389364 -7.72090e-04 1.14701e-04 DIIS/ADIIS @DF-RKS iter 7: -320.83186337134879 -1.12097e-04 2.64501e-05 DIIS @DF-RKS iter 8: -320.83186899629072 -5.62494e-06 8.47271e-06 DIIS @DF-RKS iter 9: -320.83186962565367 -6.29363e-07 1.43694e-06 DIIS @DF-RKS iter 10: -320.83186964340865 -1.77550e-08 6.65837e-07 DIIS @DF-RKS iter 11: -320.83186964739991 -3.99126e-09 1.33108e-07 DIIS @DF-RKS iter 12: -320.83186964760370 -2.03784e-10 3.28827e-08 DIIS @DF-RKS iter 13: -320.83186964761211 -8.41283e-12 1.74538e-08 DIIS @DF-RKS iter 14: -320.83186964761433 -2.21689e-12 4.04143e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000182363 ; deviation = 1.824e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.348053 2A -14.332473 3A -14.318429 4A -10.234799 5A -10.201352 6A -10.188861 7A -10.182229 8A -0.973415 9A -0.923852 10A -0.886406 11A -0.728331 12A -0.676041 13A -0.616295 14A -0.542703 15A -0.523424 16A -0.508493 17A -0.483273 18A -0.445565 19A -0.409425 20A -0.395198 21A -0.394087 22A -0.349838 23A -0.322226 24A -0.285476 25A -0.213918 26A -0.129258 Virtual: 27A 0.029089 28A 0.041733 29A 0.056130 30A 0.074435 31A 0.101509 32A 0.107837 33A 0.120715 34A 0.130339 35A 0.142346 36A 0.224353 37A 0.269368 38A 0.275771 39A 0.333227 40A 0.359206 41A 0.412948 42A 0.427159 43A 0.436993 44A 0.461371 45A 0.484167 46A 0.496795 47A 0.515118 48A 0.529324 49A 0.546395 50A 0.572318 51A 0.579488 52A 0.601733 53A 0.610989 54A 0.616657 55A 0.620570 56A 0.651274 57A 0.654142 58A 0.672731 59A 0.696170 60A 0.757766 61A 0.765540 62A 0.799486 63A 0.820171 64A 0.827262 65A 0.844843 66A 0.875946 67A 0.893091 68A 0.910822 69A 0.971048 70A 0.989235 71A 1.021812 72A 1.038472 73A 1.045384 74A 1.070508 75A 1.080705 76A 1.140524 77A 1.167525 78A 1.246964 79A 1.263786 80A 1.322224 81A 1.360797 82A 1.399517 83A 1.437219 84A 1.450306 85A 1.476667 86A 1.491513 87A 1.539176 88A 1.553494 89A 1.567844 90A 1.585810 91A 1.604559 92A 1.616007 93A 1.646328 94A 1.664356 95A 1.683690 96A 1.726597 97A 1.732915 98A 1.762836 99A 1.774646 100A 1.802398 101A 1.837060 102A 1.850366 103A 1.906869 104A 1.928055 105A 1.937876 106A 1.964459 107A 2.006078 108A 2.020251 109A 2.051292 110A 2.066123 111A 2.092812 112A 2.127825 113A 2.148000 114A 2.204813 115A 2.245232 116A 2.325523 117A 2.415347 118A 2.449836 119A 2.501804 120A 2.541974 121A 2.574170 122A 2.611699 123A 2.631002 124A 2.662333 125A 2.688931 126A 2.706845 127A 2.775062 128A 2.822246 129A 2.836150 130A 2.892214 131A 3.010576 132A 3.158030 133A 3.419953 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.83186964761433 => Energetics <= Nuclear Repulsion Energy = 298.7579496562190684 One-Electron Energy = -1025.7081865451568774 Two-Electron Energy = 442.6273754595528089 DFT Exchange-Correlation Energy = -36.5015369682294164 Empirical Dispersion Energy = -0.0074712500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8318696476143259 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6358771 -288.0393189 0.5965582 Dipole Y : 31.1144025 -30.5744217 0.5399808 Dipole Z : -29.3026573 28.8767849 -0.4258723 Magnitude : 0.9104000 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:06 2023 Module time: user time = 42.36 seconds = 0.71 minutes system time = 0.47 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 915.03 seconds = 15.25 minutes system time = 22.82 seconds = 0.38 minutes total time = 92 seconds = 1.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Nuclear repulsion = 298.757949656219068 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295573 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.075449224790 0.075909384563 0.020008011330 2 -0.043922981002 -0.118875356769 -0.046320889109 3 0.013381419469 0.041572147005 0.004242813482 4 0.037053275660 0.041081901545 0.004790696501 5 0.012435464182 0.075359609912 0.015655329951 6 -0.009052670893 0.035752357262 0.027062494412 7 0.018587060341 0.003650640658 -0.011905791585 8 -0.054064444539 -0.074228193433 -0.007327479010 9 -0.055594718026 -0.041173595976 0.007044295583 10 -0.006784374753 0.025082175238 0.001774434261 11 0.011781143618 0.000943620780 -0.001136569092 12 0.014628157212 -0.035936884656 -0.014045768560 13 0.003776250577 -0.005994872711 0.001429884751 14 -0.017687218149 -0.023160717931 -0.001265255661 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:07 2023 Module time: user time = 13.83 seconds = 0.23 minutes system time = 0.25 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 929.21 seconds = 15.49 minutes system time = 23.08 seconds = 0.38 minutes total time = 93 seconds = 1.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:05.27 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03531 B = 0.02139 C = 0.01549 [cm^-1] Rotational constants: A = 1058.63882 B = 641.37256 C = 464.29461 [MHz] Nuclear repulsion = 524.368803772601950 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375856 Total Blocks = 2766 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.170 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4270 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.418 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1839721170E-03. Reciprocal condition number of the overlap matrix is 2.0860329228E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.46904470869532 -4.52469e+02 0.00000e+00 @DF-RKS iter 1: -451.77143335628017 6.97611e-01 5.86248e-03 DIIS/ADIIS @DF-RKS iter 2: -451.25096793391918 5.20465e-01 8.09799e-03 DIIS/ADIIS @DF-RKS iter 3: -452.35715586622325 -1.10619e+00 8.97450e-04 DIIS/ADIIS @DF-RKS iter 4: -452.36734340566386 -1.01875e-02 4.35557e-04 DIIS/ADIIS @DF-RKS iter 5: -452.37034785075548 -3.00445e-03 1.03767e-04 DIIS/ADIIS @DF-RKS iter 6: -452.37042746706175 -7.96163e-05 7.46203e-05 DIIS @DF-RKS iter 7: -452.37052269466511 -9.52276e-05 1.55931e-05 DIIS @DF-RKS iter 8: -452.37052700464284 -4.30998e-06 5.00246e-06 DIIS @DF-RKS iter 9: -452.37052738810053 -3.83458e-07 1.61653e-06 DIIS @DF-RKS iter 10: -452.37052743320260 -4.51021e-08 7.28345e-07 DIIS @DF-RKS iter 11: -452.37052744305538 -9.85278e-09 3.03906e-07 DIIS @DF-RKS iter 12: -452.37052744463585 -1.58047e-09 6.97523e-08 DIIS @DF-RKS iter 13: -452.37052744468696 -5.11022e-11 5.16649e-08 DIIS @DF-RKS iter 14: -452.37052744472550 -3.85398e-11 6.63474e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000722599 ; deviation = 7.226e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340852 2A -14.339835 3A -14.339176 4A -14.338749 5A -10.227366 6A -10.223159 7A -10.206946 8A -10.206666 9A -10.206042 10A -10.205798 11A -0.992322 12A -0.939151 13A -0.937111 14A -0.884523 15A -0.761727 16A -0.704363 17A -0.669346 18A -0.647662 19A -0.558755 20A -0.549624 21A -0.535220 22A -0.503539 23A -0.477380 24A -0.465119 25A -0.461450 26A -0.440354 27A -0.411740 28A -0.400310 29A -0.368704 30A -0.359934 31A -0.353558 32A -0.344377 33A -0.296292 34A -0.256921 35A -0.174869 36A -0.107014 Virtual: 37A 0.003075 38A 0.033005 39A 0.039880 40A 0.053788 41A 0.065196 42A 0.087758 43A 0.098444 44A 0.116881 45A 0.118215 46A 0.131986 47A 0.150071 48A 0.188310 49A 0.243372 50A 0.244972 51A 0.283217 52A 0.286138 53A 0.317124 54A 0.334320 55A 0.391137 56A 0.392640 57A 0.418136 58A 0.418901 59A 0.449635 60A 0.458546 61A 0.459854 62A 0.468103 63A 0.483745 64A 0.489613 65A 0.524903 66A 0.538743 67A 0.555459 68A 0.557764 69A 0.565913 70A 0.574063 71A 0.576673 72A 0.584000 73A 0.594654 74A 0.616758 75A 0.627237 76A 0.627729 77A 0.645549 78A 0.653739 79A 0.666487 80A 0.679415 81A 0.731009 82A 0.734493 83A 0.754762 84A 0.762352 85A 0.773801 86A 0.819550 87A 0.850943 88A 0.855508 89A 0.882885 90A 0.895149 91A 0.919244 92A 0.933320 93A 0.978080 94A 1.000719 95A 1.006643 96A 1.031554 97A 1.034568 98A 1.035429 99A 1.059239 100A 1.065156 101A 1.077256 102A 1.103556 103A 1.124899 104A 1.140615 105A 1.169715 106A 1.246402 107A 1.258856 108A 1.304419 109A 1.319426 110A 1.339304 111A 1.385761 112A 1.404854 113A 1.409151 114A 1.434919 115A 1.465823 116A 1.502436 117A 1.506473 118A 1.551193 119A 1.566449 120A 1.568137 121A 1.580243 122A 1.588139 123A 1.611071 124A 1.615116 125A 1.619290 126A 1.627944 127A 1.634178 128A 1.662841 129A 1.670984 130A 1.698488 131A 1.713843 132A 1.734938 133A 1.756261 134A 1.757033 135A 1.804732 136A 1.810791 137A 1.829330 138A 1.838907 139A 1.886256 140A 1.900192 141A 1.907946 142A 1.949148 143A 1.955541 144A 1.972535 145A 1.985438 146A 1.991408 147A 2.030646 148A 2.038196 149A 2.061220 150A 2.069081 151A 2.112473 152A 2.148263 153A 2.167722 154A 2.191147 155A 2.202232 156A 2.264509 157A 2.370298 158A 2.400841 159A 2.415472 160A 2.448360 161A 2.477389 162A 2.482886 163A 2.511094 164A 2.518829 165A 2.534438 166A 2.589728 167A 2.614944 168A 2.651081 169A 2.708361 170A 2.716350 171A 2.733721 172A 2.794168 173A 2.830340 174A 2.835890 175A 2.894804 176A 2.926642 177A 2.933791 178A 2.992849 179A 3.386297 180A 3.429685 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.37052744472550 => Energetics <= Nuclear Repulsion Energy = 524.3688037726019502 One-Electron Energy = -1652.1986183904280097 Two-Electron Energy = 726.6606047117210210 DFT Exchange-Correlation Energy = -51.1894603886204607 Empirical Dispersion Energy = -0.0118571500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3705274447254965 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.2505682 287.1642005 0.9136323 Dipole Y : -30.8209185 30.6686041 -0.1523144 Dipole Z : 29.2718669 -30.0213091 -0.7494422 Magnitude : 1.1914643 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:13 2023 Module time: user time = 66.50 seconds = 1.11 minutes system time = 0.92 seconds = 0.02 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 996.70 seconds = 16.61 minutes system time = 24.04 seconds = 0.40 minutes total time = 99 seconds = 1.65 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:13 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 524.368803772601950 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375856 Total Blocks = 2766 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.043417490098 0.013434959038 0.058201488471 2 0.001371243382 0.055294074540 0.001843413038 3 -0.004071792434 -0.008165151822 -0.020614856343 4 0.006244474113 -0.043823088471 0.032399538573 5 -0.093311814463 -0.027179183354 -0.087797173352 6 -0.009904036839 0.027185105380 -0.026102327587 7 -0.021652990908 0.045229752380 -0.019072959695 8 0.017769840395 -0.027596523151 0.016536671943 9 -0.049877603580 -0.009250442296 -0.045805321884 10 0.087992597465 0.028969880835 0.097336424514 11 0.016871359272 0.003134949694 0.003201177234 12 0.046758935854 0.018672510137 0.051497101245 13 -0.044520259676 -0.018373344338 -0.042496997991 14 -0.001989969313 -0.004310330584 -0.024522935109 15 0.015816339522 0.033633901810 -0.001889631970 16 -0.019045559511 -0.049902498078 0.009974377146 17 0.015173177771 0.000566838701 0.003693945612 18 -0.007036352553 -0.037519405922 -0.006395342526 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:15 2023 Module time: user time = 22.32 seconds = 0.37 minutes system time = 0.47 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 1019.43 seconds = 16.99 minutes system time = 24.53 seconds = 0.41 minutes total time = 101 seconds = 1.68 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:08.56 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676, 2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:16 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02739 B = 0.00918 C = 0.00774 [cm^-1] Rotational constants: A = 821.21527 B = 275.21412 C = 232.09996 [MHz] Nuclear repulsion = 1200.906201713943574 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.469 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2528 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5980 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.119 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1142405709E-03. Reciprocal condition number of the overlap matrix is 1.9312095471E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -773.27274228904321 -7.73273e+02 0.00000e+00 @DF-RKS iter 1: -772.14885967915529 1.12388e+00 4.55429e-03 DIIS/ADIIS @DF-RKS iter 2: -770.48996083607926 1.65890e+00 6.61258e-03 DIIS/ADIIS @DF-RKS iter 3: -773.09429816619695 -2.60434e+00 1.51787e-03 DIIS/ADIIS @DF-RKS iter 4: -773.20263702654540 -1.08339e-01 6.40311e-04 DIIS/ADIIS @DF-RKS iter 5: -773.21047641448354 -7.83939e-03 5.06859e-04 DIIS/ADIIS @DF-RKS iter 6: -773.22330217705132 -1.28258e-02 1.42303e-04 DIIS/ADIIS @DF-RKS iter 7: -773.22412391012426 -8.21733e-04 6.40118e-05 DIIS @DF-RKS iter 8: -773.22431329274332 -1.89383e-04 2.20338e-05 DIIS @DF-RKS iter 9: -773.22433564632615 -2.23536e-05 6.88552e-06 DIIS @DF-RKS iter 10: -773.22433770778048 -2.06145e-06 1.97290e-06 DIIS @DF-RKS iter 11: -773.22433787651812 -1.68738e-07 6.67193e-07 DIIS @DF-RKS iter 12: -773.22433789715512 -2.06370e-08 2.16041e-07 DIIS @DF-RKS iter 13: -773.22433789944034 -2.28522e-09 5.14033e-08 DIIS @DF-RKS iter 14: -773.22433789953175 -9.14042e-11 3.67853e-08 DIIS @DF-RKS iter 15: -773.22433789959268 -6.09361e-11 1.06277e-08 DIIS @DF-RKS iter 16: -773.22433789959666 -3.97904e-12 3.18913e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 123.9999343251 ; deviation = -6.567e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.363937 2A -14.362334 3A -14.359820 4A -14.358775 5A -14.310726 6A -14.299961 7A -14.297206 8A -10.249427 9A -10.240489 10A -10.225725 11A -10.223987 12A -10.222818 13A -10.220982 14A -10.208608 15A -10.181206 16A -10.168426 17A -10.155457 18A -1.012736 19A -0.960258 20A -0.957155 21A -0.945162 22A -0.905125 23A -0.897734 24A -0.857480 25A -0.780080 26A -0.722201 27A -0.704685 28A -0.688803 29A -0.667313 30A -0.650386 31A -0.590694 32A -0.577692 33A -0.568133 34A -0.553853 35A -0.523588 36A -0.515705 37A -0.499647 38A -0.497050 39A -0.484937 40A -0.484192 41A -0.478265 42A -0.462643 43A -0.454235 44A -0.428165 45A -0.421308 46A -0.414779 47A -0.389458 48A -0.386013 49A -0.380985 50A -0.377650 51A -0.367582 52A -0.366649 53A -0.358103 54A -0.327414 55A -0.317282 56A -0.295671 57A -0.274927 58A -0.261465 59A -0.195760 60A -0.188733 61A -0.129725 62A -0.104864 Virtual: 63A -0.015476 64A 0.018275 65A 0.025937 66A 0.038826 67A 0.046721 68A 0.053490 69A 0.074625 70A 0.075796 71A 0.081837 72A 0.091149 73A 0.099349 74A 0.104668 75A 0.107301 76A 0.115859 77A 0.133787 78A 0.137716 79A 0.145911 80A 0.151244 81A 0.166425 82A 0.177113 83A 0.193232 84A 0.226028 85A 0.228588 86A 0.251079 87A 0.267042 88A 0.271408 89A 0.293926 90A 0.295906 91A 0.303178 92A 0.320794 93A 0.355159 94A 0.371062 95A 0.377537 96A 0.383729 97A 0.400078 98A 0.404211 99A 0.428624 100A 0.434002 101A 0.436798 102A 0.445141 103A 0.447760 104A 0.449844 105A 0.460258 106A 0.473000 107A 0.475065 108A 0.486130 109A 0.506350 110A 0.517001 111A 0.520664 112A 0.525918 113A 0.537043 114A 0.541005 115A 0.547152 116A 0.554290 117A 0.555759 118A 0.560008 119A 0.567172 120A 0.574178 121A 0.587411 122A 0.591636 123A 0.599250 124A 0.604036 125A 0.613878 126A 0.615760 127A 0.624893 128A 0.626037 129A 0.632439 130A 0.641860 131A 0.648115 132A 0.651757 133A 0.653646 134A 0.659758 135A 0.681744 136A 0.689023 137A 0.699949 138A 0.711972 139A 0.723041 140A 0.733905 141A 0.741455 142A 0.755082 143A 0.759203 144A 0.777888 145A 0.785940 146A 0.802498 147A 0.825386 148A 0.830126 149A 0.849995 150A 0.856584 151A 0.872056 152A 0.881442 153A 0.883538 154A 0.897569 155A 0.904934 156A 0.919363 157A 0.928403 158A 0.941375 159A 0.959431 160A 0.975027 161A 0.986362 162A 0.992289 163A 1.001476 164A 1.005212 165A 1.017259 166A 1.028210 167A 1.032284 168A 1.043950 169A 1.046796 170A 1.054098 171A 1.059277 172A 1.070395 173A 1.080579 174A 1.085521 175A 1.101601 176A 1.104953 177A 1.121905 178A 1.128594 179A 1.135740 180A 1.154496 181A 1.172449 182A 1.192555 183A 1.242635 184A 1.252440 185A 1.288256 186A 1.297622 187A 1.302991 188A 1.316087 189A 1.332686 190A 1.356098 191A 1.368513 192A 1.386249 193A 1.400523 194A 1.417201 195A 1.425462 196A 1.443036 197A 1.453003 198A 1.460726 199A 1.476545 200A 1.486119 201A 1.500563 202A 1.508498 203A 1.515084 204A 1.544946 205A 1.550612 206A 1.555181 207A 1.559368 208A 1.567581 209A 1.574533 210A 1.583057 211A 1.591815 212A 1.601462 213A 1.606447 214A 1.610760 215A 1.614920 216A 1.619564 217A 1.627754 218A 1.635839 219A 1.644526 220A 1.656758 221A 1.663806 222A 1.681099 223A 1.689431 224A 1.700607 225A 1.701507 226A 1.717820 227A 1.736283 228A 1.740278 229A 1.742400 230A 1.761380 231A 1.775659 232A 1.789587 233A 1.804717 234A 1.808414 235A 1.816328 236A 1.821951 237A 1.829543 238A 1.860594 239A 1.870218 240A 1.873306 241A 1.887716 242A 1.892426 243A 1.908862 244A 1.927876 245A 1.940343 246A 1.949028 247A 1.957929 248A 1.966479 249A 1.971256 250A 1.980174 251A 1.987108 252A 2.002623 253A 2.017606 254A 2.045558 255A 2.050814 256A 2.058867 257A 2.074475 258A 2.086013 259A 2.097632 260A 2.104490 261A 2.123331 262A 2.131591 263A 2.143339 264A 2.160035 265A 2.167255 266A 2.186477 267A 2.227628 268A 2.244825 269A 2.251333 270A 2.267654 271A 2.285984 272A 2.352027 273A 2.357590 274A 2.386099 275A 2.404515 276A 2.432310 277A 2.445926 278A 2.462004 279A 2.468466 280A 2.482748 281A 2.497294 282A 2.518148 283A 2.528877 284A 2.546655 285A 2.576431 286A 2.595159 287A 2.601424 288A 2.630148 289A 2.633662 290A 2.639915 291A 2.666359 292A 2.694076 293A 2.703218 294A 2.713934 295A 2.726914 296A 2.733248 297A 2.760567 298A 2.784167 299A 2.811901 300A 2.818261 301A 2.841019 302A 2.877299 303A 2.881256 304A 2.897277 305A 2.917219 306A 2.930130 307A 2.949580 308A 2.979026 309A 3.050479 310A 3.205241 311A 3.368599 312A 3.411366 313A 3.450758 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.22433789959666 => Energetics <= Nuclear Repulsion Energy = 1200.9062017139435738 One-Electron Energy = -3433.4332349632559271 Two-Electron Energy = 1547.0339170210311295 DFT Exchange-Correlation Energy = -87.7037668513155637 Empirical Dispersion Energy = -0.0274548200000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2243378995967760 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.3772552 -0.8751184 2.5021368 Dipole Y : 0.3569787 0.0941824 0.4511611 Dipole Z : -0.0573783 -1.1445241 -1.2019024 Magnitude : 2.8122596 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:34 2023 Module time: user time = 196.77 seconds = 3.28 minutes system time = 4.91 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 1217.22 seconds = 20.29 minutes system time = 29.48 seconds = 0.49 minutes total time = 120 seconds = 2.00 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:34 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 1200.906201713943574 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.071929995703 0.072711030954 0.018922177832 2 -0.043993677187 -0.120066074972 -0.046376022534 3 0.014660375897 0.042529520849 0.004347575811 4 0.039031290471 0.042775694767 0.004047103153 5 0.010704870095 0.069806059845 0.015472441042 6 -0.009047355530 0.035739633788 0.026044931827 7 0.014709876047 0.006364088259 -0.008774919862 8 -0.048540332244 -0.073789855142 -0.007033315950 9 -0.051782460925 -0.038965817659 0.005395798968 10 -0.005915266822 0.025773623451 0.000957808926 11 0.008273611134 0.001923626867 0.001657129549 12 0.013960339593 -0.035136302863 -0.014160215450 13 0.004136299136 -0.005882494312 0.002690818011 14 -0.017257715929 -0.022707998521 -0.001500445348 15 0.045851963915 0.012328948932 0.058226508323 16 -0.001019631328 0.058415410387 -0.000476200444 17 -0.002347948290 -0.008319874470 -0.021391027612 18 0.002861758990 -0.047923279533 0.033325044916 19 -0.100694691405 -0.026574853549 -0.087487444232 20 -0.009852642903 0.027532349140 -0.026222159343 21 -0.020534422074 0.044574574970 -0.018918316730 22 0.017817698933 -0.027836612321 0.016924755474 23 -0.050030985034 -0.010604627306 -0.041347042070 24 0.087514381999 0.028491046375 0.093274700322 25 0.018134232515 0.003135512340 0.002323245985 26 0.050318759738 0.018806800176 0.050155189416 27 -0.044714323325 -0.015903657634 -0.038736798761 28 -0.001267462055 -0.004343468758 -0.024783365957 29 0.015805475171 0.033916986151 -0.001726164800 30 -0.018154222183 -0.048863329321 0.008805090048 31 0.016350165339 0.000124581100 0.002817716601 32 -0.006922308871 -0.038069859522 -0.006421979079 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:43 2023 Module time: user time = 81.55 seconds = 1.36 minutes system time = 1.99 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1299.12 seconds = 21.65 minutes system time = 31.48 seconds = 0.52 minutes total time = 129 seconds = 2.15 minutes Psi4 stopped on: Monday, 04 September 2023 02:33PM Psi4 wall time for execution: 0:00:27.66 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676, 2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:43 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Gh(N) 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 Gh(C) 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 Gh(H) 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 Gh(C) 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 Gh(C) 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 Gh(H) 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 Gh(C) 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 Gh(H) 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 Gh(N) 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 Gh(C) 4.832730778319 0.767096088176 0.612545298988 12.000000000000 Gh(H) 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 Gh(N) 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 Gh(N) 5.444503735836 3.269481379693 0.987161149071 14.003074004430 Gh(H) 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 Gh(H) 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 Gh(C) 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 Gh(H) 7.349689640870 3.460319661978 1.492362042952 1.007825032230 Gh(H) 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02739 B = 0.00918 C = 0.00774 [cm^-1] Rotational constants: A = 821.21527 B = 275.21412 C = 232.09996 [MHz] Nuclear repulsion = 298.757949656219068 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.469 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2528 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5980 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.119 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1142405709E-03. Reciprocal condition number of the overlap matrix is 1.9312095471E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.71623569279581 -3.20716e+02 0.00000e+00 @DF-RKS iter 1: -320.32134975288801 3.94886e-01 3.15346e-03 DIIS/ADIIS @DF-RKS iter 2: -318.92525794291384 1.39609e+00 5.24686e-03 DIIS/ADIIS @DF-RKS iter 3: -320.74269844765001 -1.81744e+00 1.26982e-03 DIIS/ADIIS @DF-RKS iter 4: -320.81911513035817 -7.64167e-02 5.32055e-04 DIIS/ADIIS @DF-RKS iter 5: -320.82893878445094 -9.82365e-03 2.86823e-04 DIIS/ADIIS @DF-RKS iter 6: -320.83278074533558 -3.84196e-03 1.00620e-04 DIIS/ADIIS @DF-RKS iter 7: -320.83325316285084 -4.72418e-04 2.60975e-05 DIIS @DF-RKS iter 8: -320.83327991048412 -2.67476e-05 1.05355e-05 DIIS @DF-RKS iter 9: -320.83328501260740 -5.10212e-06 1.96075e-06 DIIS @DF-RKS iter 10: -320.83328515414837 -1.41541e-07 8.11334e-07 DIIS @DF-RKS iter 11: -320.83328518465163 -3.05033e-08 1.69826e-07 DIIS @DF-RKS iter 12: -320.83328518598574 -1.33412e-09 4.70763e-08 DIIS @DF-RKS iter 13: -320.83328518610080 -1.15051e-10 1.66671e-08 DIIS @DF-RKS iter 14: -320.83328518611410 -1.33014e-11 4.89324e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999455262 ; deviation = -5.447e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.348913 2A -14.333750 3A -14.319276 4A -10.235488 5A -10.201979 6A -10.189530 7A -10.183191 8A -0.974150 9A -0.924575 10A -0.887143 11A -0.729025 12A -0.676727 13A -0.617004 14A -0.543304 15A -0.524103 16A -0.509115 17A -0.483964 18A -0.446167 19A -0.410113 20A -0.395826 21A -0.394856 22A -0.350568 23A -0.322931 24A -0.286290 25A -0.214658 26A -0.130243 Virtual: 27A 0.006456 28A 0.029636 29A 0.043333 30A 0.063910 31A 0.081376 32A 0.087519 33A 0.101597 34A 0.112857 35A 0.120388 36A 0.128286 37A 0.132698 38A 0.137596 39A 0.152943 40A 0.166110 41A 0.201793 42A 0.212304 43A 0.220289 44A 0.227998 45A 0.260527 46A 0.269942 47A 0.270550 48A 0.283937 49A 0.290720 50A 0.323682 51A 0.329470 52A 0.336403 53A 0.346039 54A 0.358873 55A 0.395645 56A 0.401956 57A 0.411829 58A 0.415007 59A 0.422874 60A 0.440081 61A 0.442711 62A 0.457065 63A 0.462632 64A 0.469438 65A 0.483860 66A 0.490674 67A 0.497668 68A 0.507037 69A 0.524816 70A 0.529158 71A 0.537444 72A 0.546696 73A 0.549224 74A 0.560989 75A 0.577626 76A 0.589554 77A 0.607511 78A 0.616165 79A 0.621628 80A 0.623954 81A 0.628213 82A 0.642718 83A 0.648522 84A 0.663827 85A 0.673473 86A 0.693026 87A 0.699892 88A 0.711898 89A 0.713525 90A 0.723370 91A 0.728413 92A 0.751814 93A 0.756430 94A 0.769572 95A 0.778283 96A 0.795017 97A 0.805446 98A 0.819759 99A 0.827834 100A 0.835100 101A 0.843049 102A 0.856645 103A 0.868937 104A 0.892948 105A 0.906763 106A 0.917615 107A 0.932382 108A 0.941652 109A 0.965857 110A 0.981397 111A 0.986079 112A 0.994686 113A 1.012774 114A 1.019421 115A 1.033391 116A 1.045166 117A 1.050815 118A 1.054253 119A 1.078927 120A 1.083838 121A 1.096666 122A 1.136339 123A 1.148265 124A 1.171640 125A 1.200456 126A 1.258645 127A 1.289857 128A 1.329432 129A 1.368524 130A 1.384336 131A 1.401486 132A 1.405143 133A 1.427961 134A 1.438348 135A 1.455453 136A 1.478904 137A 1.495120 138A 1.538227 139A 1.558903 140A 1.571299 141A 1.577411 142A 1.596857 143A 1.605632 144A 1.621598 145A 1.630568 146A 1.640963 147A 1.648415 148A 1.654998 149A 1.671036 150A 1.686238 151A 1.702901 152A 1.708914 153A 1.725005 154A 1.735686 155A 1.737022 156A 1.752436 157A 1.756428 158A 1.763465 159A 1.767386 160A 1.776403 161A 1.778409 162A 1.806267 163A 1.831193 164A 1.836646 165A 1.841027 166A 1.852380 167A 1.863768 168A 1.893860 169A 1.910404 170A 1.921979 171A 1.927235 172A 1.930411 173A 1.941011 174A 1.942064 175A 1.949935 176A 1.966394 177A 1.973878 178A 1.987070 179A 1.998285 180A 2.005377 181A 2.015287 182A 2.028222 183A 2.044013 184A 2.047625 185A 2.051137 186A 2.056012 187A 2.062799 188A 2.086935 189A 2.099120 190A 2.100443 191A 2.104447 192A 2.124159 193A 2.127839 194A 2.145997 195A 2.176765 196A 2.182745 197A 2.201737 198A 2.205900 199A 2.224157 200A 2.229091 201A 2.242665 202A 2.251238 203A 2.256389 204A 2.259961 205A 2.286512 206A 2.311150 207A 2.323128 208A 2.326112 209A 2.351516 210A 2.352368 211A 2.371209 212A 2.404061 213A 2.415644 214A 2.420887 215A 2.423065 216A 2.449827 217A 2.474018 218A 2.485736 219A 2.497701 220A 2.503531 221A 2.514617 222A 2.524942 223A 2.555207 224A 2.560585 225A 2.563607 226A 2.596044 227A 2.611310 228A 2.613760 229A 2.631630 230A 2.637759 231A 2.663496 232A 2.670946 233A 2.675706 234A 2.700102 235A 2.706658 236A 2.715463 237A 2.737506 238A 2.748840 239A 2.765259 240A 2.775695 241A 2.782776 242A 2.794020 243A 2.837605 244A 2.865577 245A 2.881408 246A 2.905964 247A 2.919684 248A 2.938511 249A 2.972141 250A 2.980698 251A 3.021284 252A 3.042208 253A 3.061658 254A 3.068540 255A 3.137351 256A 3.144749 257A 3.180046 258A 3.220859 259A 3.229791 260A 3.239986 261A 3.258146 262A 3.328796 263A 3.419370 264A 3.430527 265A 3.550727 266A 3.611953 267A 3.619345 268A 3.684982 269A 3.710932 270A 3.716740 271A 3.735688 272A 3.799155 273A 3.833102 274A 3.846622 275A 3.901713 276A 3.977753 277A 4.002743 278A 4.010554 279A 4.068651 280A 4.164912 281A 4.174765 282A 4.258480 283A 4.305444 284A 4.454855 285A 4.478792 286A 4.496688 287A 4.554067 288A 4.641577 289A 4.715288 290A 4.746744 291A 4.757739 292A 4.857034 293A 4.946744 294A 5.203516 295A 5.370652 296A 5.405067 297A 5.551372 298A 5.587395 299A 5.653063 300A 5.776914 301A 5.789836 302A 5.846937 303A 5.983180 304A 18.098385 305A 18.140444 306A 18.258410 307A 18.607885 308A 18.675274 309A 18.758746 310A 25.239719 311A 25.266127 312A 25.320167 313A 25.345836 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.83328518611410 => Energetics <= Nuclear Repulsion Energy = 298.7579496562190684 One-Electron Energy = -1025.6736493286668974 Two-Electron Energy = 442.5891497753405019 DFT Exchange-Correlation Energy = -36.4992640390067606 Empirical Dispersion Energy = -0.0074712500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8332851861140398 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5943228 -288.0393189 0.5550039 Dipole Y : 31.1099795 -30.5744217 0.5355578 Dipole Z : -29.2843098 28.8767849 -0.4075249 Magnitude : 0.8723119 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:33:59 2023 Module time: user time = 156.92 seconds = 2.62 minutes system time = 2.93 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 1457.54 seconds = 24.29 minutes system time = 34.45 seconds = 0.57 minutes total time = 145 seconds = 2.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:33:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.476777824144 0.904054008205 0.766130118432 12.000000000000 C -6.941236398665 0.812833136599 1.546238799715 12.000000000000 C -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 N -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 C -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 H -7.537057132588 2.570055238008 2.831541372141 1.007825032230 H -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 N -2.627760139470 2.494621460488 1.330851242184 14.003074004430 N -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 H -3.247285692256 4.338146916982 1.755768474661 1.007825032230 H -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 H -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 H -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 H -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 Gh(N) 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 Gh(C) 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 Gh(H) 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 Gh(C) 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 Gh(C) 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 Gh(H) 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 Gh(C) 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 Gh(H) 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 Gh(N) 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 Gh(C) 4.832730778319 0.767096088176 0.612545298988 12.000000000000 Gh(H) 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 Gh(N) 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 Gh(N) 5.444503735836 3.269481379693 0.987161149071 14.003074004430 Gh(H) 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 Gh(H) 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 Gh(C) 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 Gh(H) 7.349689640870 3.460319661978 1.492362042952 1.007825032230 Gh(H) 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 298.757949656219068 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.075493747623 0.075741814852 0.020095101975 2 -0.043871364096 -0.118733744407 -0.046258345095 3 0.013351893498 0.041548426054 0.004254399951 4 0.036828046585 0.040984326495 0.004904090320 5 0.012581230971 0.075482607784 0.015823982670 6 -0.009041335148 0.035760251379 0.027071406356 7 0.018465480317 0.003637107409 -0.011644536561 8 -0.054321033734 -0.074051992707 -0.007242531352 9 -0.056506964127 -0.041210645622 0.007386192647 10 -0.006877423913 0.025055079562 0.001678340971 11 0.011781470502 0.001050251969 -0.001667328311 12 0.014617446550 -0.035959919964 -0.014048322000 13 0.003798463594 -0.005998508595 0.001346742196 14 -0.017699995060 -0.023171250530 -0.001275740472 15 0.000271290107 -0.000110347146 0.000096854560 16 0.000041409684 -0.000034119760 0.000003782290 17 0.000279893361 0.000051304113 -0.000149805079 18 0.000031363153 0.000023717881 0.000011126548 19 0.000203536386 -0.000129488727 -0.000233117327 20 0.000012348739 -0.000000576992 -0.000012624540 21 0.000007632340 -0.000000461830 0.000015651654 22 -0.000000649139 -0.000002674768 0.000000553390 23 0.000013323198 -0.000011408326 0.000002242507 24 0.000077482173 -0.000028186740 -0.000032012750 25 0.000000232154 0.000000293174 0.000000013601 26 0.000180711717 0.000121710494 -0.000036768732 27 0.000011940183 0.000029318239 0.000020199308 28 0.000202864625 -0.000048490417 -0.000065919730 29 -0.000003965683 0.000004147300 0.000004260850 30 0.000055664798 0.000004770281 -0.000029071765 31 0.000001120718 -0.000000273606 -0.000001029966 32 0.000006268591 -0.000004479482 -0.000001826569 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:07 2023 Module time: user time = 77.44 seconds = 1.29 minutes system time = 1.57 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1535.29 seconds = 25.59 minutes system time = 36.03 seconds = 0.60 minutes total time = 153 seconds = 2.55 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:23.71 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.4767778241441105, 0.904054008204908, 0.7661301184315225, -6.941236398664695, 0.812833136599402, 1.5462387997154439, -7.639106757910283, -3.2268205067504665, 0.21275102516714367, -8.664535718743391, -1.0486049236958759, 1.3260138848284935, -5.243861451471274, -3.3059559775549245, -0.605536257111634, -7.537057132588064, 2.570055238008087, 2.831541372141376, -1.2384814106526245, 2.678148373547319, -0.0741335975604638, -2.6277601394698293, 2.4946214604877732, 1.3308512421843217, -3.6790977712183204, -1.2824426070252528, -0.6542491344361044, -3.2472856922564874, 4.338146916981706, 1.7557684746611655, -1.789588080775159, -1.6850772264240255, -0.3591032672618692, -4.421890654092157, -5.205903717126047, -1.3685006913991793, -10.294109001803914, -0.5521401317320275, 0.42873406277104426, -8.905256960218699, -4.96733258964546, 0.12666453098755676, 2.0488070999240193, -2.3270206945862584, -1.3775296592786161, 3.5283885706406886, -4.145880665510026, -0.21168716924687445, 1.2971725348033682, 1.4237099332993124, -4.4144262961621115, 3.060392335851839, 4.327993902034392, -2.662895966890148, 2.954575757960035, 0.12871988598724088, -1.2579410671305258, 2.424945103873896, 5.789849792767969, -4.1619407254736105, 5.266298762109896, -3.553996175204933, 1.4910011430560133, 6.346993424168674, -5.111662111989232, 2.5676419740402725, 5.724775640938062, -1.0702679284933172, 2.2062232097740067, 4.832730778319267, 0.767096088176455, 0.612545298988146, 7.646347904537074, -0.7823316215094037, 2.6276281649986193, 1.7643044843144522, 2.0506434765103103, -2.5698359168292026, 5.444503735835801, 3.269481379692887, 0.9871611490707899, 1.7435138150213463, -2.816857583178648, -3.3118933502267556, 5.7522130329955194, 6.8751696185401645, -0.9604249106000823, 4.803896012330742, 4.9111681278488355, -0.9627004654197037, 7.34968964086999, 3.460319661977903, 1.492362042951823, 3.0488950305307823, -6.24005422722844, -0.6323180707322106], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.476777824144 0.904054008205 0.766130118432 12.000000000000 Gh(C) -6.941236398665 0.812833136599 1.546238799715 12.000000000000 Gh(C) -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 Gh(N) -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 Gh(C) -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 Gh(H) -7.537057132588 2.570055238008 2.831541372141 1.007825032230 Gh(H) -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 Gh(N) -2.627760139470 2.494621460488 1.330851242184 14.003074004430 Gh(N) -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 Gh(H) -3.247285692256 4.338146916982 1.755768474661 1.007825032230 Gh(H) -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 Gh(H) -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 Gh(H) -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 Gh(H) -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02739 B = 0.00918 C = 0.00774 [cm^-1] Rotational constants: A = 821.21527 B = 275.21412 C = 232.09996 [MHz] Nuclear repulsion = 524.368803772601950 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.469 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2528 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5980 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.119 [GiB]. Minimum eigenvalue in the overlap matrix is 1.1142405709E-03. Reciprocal condition number of the overlap matrix is 1.9312095471E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.46899982314989 -4.52469e+02 0.00000e+00 @DF-RKS iter 1: -451.77576409946505 6.93236e-01 3.37087e-03 DIIS/ADIIS @DF-RKS iter 2: -451.26734258862109 5.08422e-01 4.66101e-03 DIIS/ADIIS @DF-RKS iter 3: -452.36445008491251 -1.09711e+00 4.85427e-04 DIIS/ADIIS @DF-RKS iter 4: -452.37263689231639 -8.18681e-03 2.62968e-04 DIIS/ADIIS @DF-RKS iter 5: -452.37536250219841 -2.72561e-03 1.21190e-04 DIIS/ADIIS @DF-RKS iter 6: -452.37594118636582 -5.78684e-04 6.21742e-05 DIIS @DF-RKS iter 7: -452.37614727207648 -2.06086e-04 4.70840e-06 DIIS @DF-RKS iter 8: -452.37614829153034 -1.01945e-06 2.61755e-06 DIIS @DF-RKS iter 9: -452.37614860458524 -3.13055e-07 7.91235e-07 DIIS @DF-RKS iter 10: -452.37614863567171 -3.10865e-08 3.77446e-07 DIIS @DF-RKS iter 11: -452.37614864372688 -8.05517e-09 1.28072e-07 DIIS @DF-RKS iter 12: -452.37614864466445 -9.37575e-10 2.88359e-08 DIIS @DF-RKS iter 13: -452.37614864470208 -3.76303e-11 1.69081e-08 DIIS @DF-RKS iter 14: -452.37614864471436 -1.22782e-11 4.71289e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999915947 ; deviation = -8.405e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343611 2A -14.343571 3A -14.342775 4A -14.342673 5A -10.230161 6A -10.224529 7A -10.208949 8A -10.208264 9A -10.207777 10A -10.207395 11A -0.994731 12A -0.941633 13A -0.939613 14A -0.887130 15A -0.763664 16A -0.706290 17A -0.671501 18A -0.649940 19A -0.561013 20A -0.551724 21A -0.537351 22A -0.505912 23A -0.479843 24A -0.467429 25A -0.463394 26A -0.442300 27A -0.413505 28A -0.402175 29A -0.370700 30A -0.361971 31A -0.355946 32A -0.346492 33A -0.298721 34A -0.258663 35A -0.177198 36A -0.110665 Virtual: 37A 0.001198 38A 0.029277 39A 0.037649 40A 0.051357 41A 0.063295 42A 0.078242 43A 0.087044 44A 0.095109 45A 0.114393 46A 0.115614 47A 0.119577 48A 0.126608 49A 0.142590 50A 0.148842 51A 0.182422 52A 0.188503 53A 0.203019 54A 0.233991 55A 0.242397 56A 0.244443 57A 0.265696 58A 0.281164 59A 0.284265 60A 0.296018 61A 0.302395 62A 0.320353 63A 0.331726 64A 0.338549 65A 0.379508 66A 0.390806 67A 0.393454 68A 0.403002 69A 0.409808 70A 0.417116 71A 0.422562 72A 0.434312 73A 0.448812 74A 0.458381 75A 0.463593 76A 0.473471 77A 0.488376 78A 0.496856 79A 0.508227 80A 0.511563 81A 0.529176 82A 0.535487 83A 0.540600 84A 0.555435 85A 0.556276 86A 0.560594 87A 0.572058 88A 0.578279 89A 0.581381 90A 0.596844 91A 0.611450 92A 0.619565 93A 0.622936 94A 0.626040 95A 0.640890 96A 0.647318 97A 0.657367 98A 0.662963 99A 0.664806 100A 0.678669 101A 0.698609 102A 0.713987 103A 0.720980 104A 0.727227 105A 0.747995 106A 0.754718 107A 0.760316 108A 0.768878 109A 0.772309 110A 0.796515 111A 0.814807 112A 0.817458 113A 0.845068 114A 0.852870 115A 0.867058 116A 0.874147 117A 0.888888 118A 0.899712 119A 0.915065 120A 0.924676 121A 0.937495 122A 0.967205 123A 0.970909 124A 0.993307 125A 0.999156 126A 1.012394 127A 1.018734 128A 1.034722 129A 1.036475 130A 1.043864 131A 1.057416 132A 1.067634 133A 1.073761 134A 1.078265 135A 1.091001 136A 1.097949 137A 1.131942 138A 1.141300 139A 1.156448 140A 1.170689 141A 1.254663 142A 1.263724 143A 1.302450 144A 1.315900 145A 1.323170 146A 1.372061 147A 1.405039 148A 1.412217 149A 1.418190 150A 1.428136 151A 1.447288 152A 1.452580 153A 1.494498 154A 1.511527 155A 1.546827 156A 1.563678 157A 1.568876 158A 1.570665 159A 1.584618 160A 1.593672 161A 1.610982 162A 1.613265 163A 1.616569 164A 1.624495 165A 1.629654 166A 1.645254 167A 1.659252 168A 1.662620 169A 1.677170 170A 1.694113 171A 1.697165 172A 1.709427 173A 1.726806 174A 1.730790 175A 1.737329 176A 1.749566 177A 1.756635 178A 1.766746 179A 1.774916 180A 1.787022 181A 1.798272 182A 1.816626 183A 1.832053 184A 1.837708 185A 1.846903 186A 1.851215 187A 1.885279 188A 1.890243 189A 1.899557 190A 1.910780 191A 1.929215 192A 1.943019 193A 1.952376 194A 1.959777 195A 1.963660 196A 1.972180 197A 1.985547 198A 1.994720 199A 1.998764 200A 2.019945 201A 2.032333 202A 2.033241 203A 2.045560 204A 2.059118 205A 2.071048 206A 2.087518 207A 2.094377 208A 2.096293 209A 2.113031 210A 2.123036 211A 2.135819 212A 2.148467 213A 2.166230 214A 2.174667 215A 2.183474 216A 2.199983 217A 2.227932 218A 2.234165 219A 2.242636 220A 2.264228 221A 2.267149 222A 2.283394 223A 2.316338 224A 2.319681 225A 2.328338 226A 2.347231 227A 2.363278 228A 2.378384 229A 2.385994 230A 2.399942 231A 2.405043 232A 2.422729 233A 2.438687 234A 2.455563 235A 2.482124 236A 2.485703 237A 2.504148 238A 2.508763 239A 2.514266 240A 2.534091 241A 2.544825 242A 2.555983 243A 2.570477 244A 2.588894 245A 2.609596 246A 2.620877 247A 2.631177 248A 2.654397 249A 2.662192 250A 2.688136 251A 2.716345 252A 2.722008 253A 2.739102 254A 2.761353 255A 2.778692 256A 2.792909 257A 2.801471 258A 2.831376 259A 2.837780 260A 2.846692 261A 2.865083 262A 2.896393 263A 2.915703 264A 2.932612 265A 2.945098 266A 2.961441 267A 2.988441 268A 3.004053 269A 3.051738 270A 3.088798 271A 3.166106 272A 3.212938 273A 3.258932 274A 3.303341 275A 3.383437 276A 3.386718 277A 3.428509 278A 3.567158 279A 3.639894 280A 3.642883 281A 3.673385 282A 3.715337 283A 3.768418 284A 3.775762 285A 3.849761 286A 3.921825 287A 3.980852 288A 4.013553 289A 4.125650 290A 4.160132 291A 4.293857 292A 4.345248 293A 4.447653 294A 4.511733 295A 4.529570 296A 4.709405 297A 4.762247 298A 4.857487 299A 5.120816 300A 5.406008 301A 5.523714 302A 5.714290 303A 5.793473 304A 5.889766 305A 5.947530 306A 6.114773 307A 18.109829 308A 18.155937 309A 18.608776 310A 18.703074 311A 25.261689 312A 25.328713 313A 25.379376 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.37614864471436 => Energetics <= Nuclear Repulsion Energy = 524.3688037726019502 One-Electron Energy = -1652.0499003886948231 Two-Electron Energy = 726.4965822808252369 DFT Exchange-Correlation Energy = -51.1797771594467719 Empirical Dispersion Energy = -0.0118571500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3761486447144193 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.0901407 287.1642005 1.0740599 Dipole Y : -30.8092395 30.6686041 -0.1406355 Dipole Z : 29.2748085 -30.0213091 -0.7465006 Magnitude : 1.3155402 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:23 2023 Module time: user time = 161.95 seconds = 2.70 minutes system time = 3.55 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 1698.71 seconds = 28.31 minutes system time = 39.64 seconds = 0.66 minutes total time = 169 seconds = 2.82 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.476777824144 0.904054008205 0.766130118432 12.000000000000 Gh(C) -6.941236398665 0.812833136599 1.546238799715 12.000000000000 Gh(C) -7.639106757910 -3.226820506750 0.212751025167 12.000000000000 Gh(N) -8.664535718743 -1.048604923696 1.326013884828 14.003074004430 Gh(C) -5.243861451471 -3.305955977555 -0.605536257112 12.000000000000 Gh(H) -7.537057132588 2.570055238008 2.831541372141 1.007825032230 Gh(H) -1.238481410653 2.678148373547 -0.074133597560 1.007825032230 Gh(N) -2.627760139470 2.494621460488 1.330851242184 14.003074004430 Gh(N) -3.679097771218 -1.282442607025 -0.654249134436 14.003074004430 Gh(H) -3.247285692256 4.338146916982 1.755768474661 1.007825032230 Gh(H) -1.789588080775 -1.685077226424 -0.359103267262 1.007825032230 Gh(H) -4.421890654092 -5.205903717126 -1.368500691399 1.007825032230 Gh(H) -10.294109001804 -0.552140131732 0.428734062771 1.007825032230 Gh(H) -8.905256960219 -4.967332589645 0.126664530988 1.007825032230 N 2.048807099924 -2.327020694586 -1.377529659279 14.003074004430 C 3.528388570641 -4.145880665510 -0.211687169247 12.000000000000 H 1.297172534803 1.423709933299 -4.414426296162 1.007825032230 C 3.060392335852 4.327993902034 -2.662895966890 12.000000000000 C 2.954575757960 0.128719885987 -1.257941067131 12.000000000000 H 2.424945103874 5.789849792768 -4.161940725474 1.007825032230 C 5.266298762110 -3.553996175205 1.491001143056 12.000000000000 H 6.346993424169 -5.111662111989 2.567641974040 1.007825032230 N 5.724775640938 -1.070267928493 2.206223209774 14.003074004430 C 4.832730778319 0.767096088176 0.612545298988 12.000000000000 H 7.646347904537 -0.782331621509 2.627628164999 1.007825032230 N 1.764304484314 2.050643476510 -2.569835916829 14.003074004430 N 5.444503735836 3.269481379693 0.987161149071 14.003074004430 H 1.743513815021 -2.816857583179 -3.311893350227 1.007825032230 H 5.752213032996 6.875169618540 -0.960424910600 1.007825032230 C 4.803896012331 4.911168127849 -0.962700465420 12.000000000000 H 7.349689640870 3.460319661978 1.492362042952 1.007825032230 H 3.048895030531 -6.240054227228 -0.632318070732 1.007825032230 Nuclear repulsion = 524.368803772601950 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661739 Total Blocks = 4772 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000099233431 0.000027214763 -0.000075979762 2 -0.000023191644 0.000002617611 0.000023878511 3 -0.000016114323 -0.000000920177 0.000005920099 4 0.000003953124 -0.000001966351 0.000000342356 5 -0.000038542348 -0.000003743742 -0.000007353163 6 0.000000982466 0.000001089501 -0.000000242951 7 -0.000099224724 0.000248864252 0.000616177113 8 -0.000202734859 -0.000084951087 0.000158391052 9 -0.000209810343 0.000046317139 -0.000159282731 10 -0.000050492955 0.000007732730 0.000020478921 11 -0.000357215303 0.000090390190 0.001036001063 12 -0.000058533957 -0.000025033305 0.000007865166 13 -0.000000332208 -0.000000353091 0.000000029139 14 0.000000235044 -0.000000148764 0.000000133993 15 0.043987406977 0.012591724350 0.057918679069 16 0.001009186427 0.055936497805 0.001356699037 17 -0.003612281584 -0.008386549874 -0.021305095433 18 0.005583622745 -0.044362067807 0.032485685411 19 -0.094972379656 -0.027133303470 -0.086673278068 20 -0.009834522233 0.027243344561 -0.026191649334 21 -0.021468981365 0.044848583184 -0.019125539230 22 0.017734509552 -0.027646604271 0.016672740353 23 -0.049688448405 -0.009353502090 -0.044642416255 24 0.087824119305 0.028749733640 0.096504656732 25 0.017145894251 0.003178513253 0.002992348001 26 0.047490001635 0.019108330082 0.050034985320 27 -0.043995754253 -0.017483697321 -0.041577223671 28 -0.001432146863 -0.004419252188 -0.025263929512 29 0.015813993317 0.033716045131 -0.001862257017 30 -0.018891633907 -0.049686089806 0.010029602736 31 0.015450309667 0.000433299486 0.003451907192 32 -0.006996479802 -0.037681773123 -0.006415441398 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:31 2023 Module time: user time = 79.43 seconds = 1.32 minutes system time = 1.66 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1778.43 seconds = 29.64 minutes system time = 41.32 seconds = 0.69 minutes total time = 177 seconds = 2.95 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:24.51 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.202397092340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.217301161108 -0.014904068768 -9.352444349915 -0.014904068768 -9.352444349915 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.47677782 0.90405401 0.76613012 6.000000 12.000000 -6.94123640 0.81283314 1.54623880 6.000000 12.000000 -7.63910676 -3.22682051 0.21275103 7.000000 14.003074 -8.66453572 -1.04860492 1.32601388 6.000000 12.000000 -5.24386145 -3.30595598 -0.60553626 1.000000 1.007825 -7.53705713 2.57005524 2.83154137 1.000000 1.007825 -1.23848141 2.67814837 -0.07413360 7.000000 14.003074 -2.62776014 2.49462146 1.33085124 7.000000 14.003074 -3.67909777 -1.28244261 -0.65424913 1.000000 1.007825 -3.24728569 4.33814692 1.75576847 1.000000 1.007825 -1.78958808 -1.68507723 -0.35910327 1.000000 1.007825 -4.42189065 -5.20590372 -1.36850069 1.000000 1.007825 -10.29410900 -0.55214013 0.42873406 1.000000 1.007825 -8.90525696 -4.96733259 0.12666453 7.000000 14.003074 2.04880710 -2.32702069 -1.37752966 6.000000 12.000000 3.52838857 -4.14588067 -0.21168717 1.000000 1.007825 1.29717253 1.42370993 -4.41442630 6.000000 12.000000 3.06039234 4.32799390 -2.66289597 6.000000 12.000000 2.95457576 0.12871989 -1.25794107 1.000000 1.007825 2.42494510 5.78984979 -4.16194073 6.000000 12.000000 5.26629876 -3.55399618 1.49100114 1.000000 1.007825 6.34699342 -5.11166211 2.56764197 7.000000 14.003074 5.72477564 -1.07026793 2.20622321 6.000000 12.000000 4.83273078 0.76709609 0.61254530 1.000000 1.007825 7.64634790 -0.78233162 2.62762816 7.000000 14.003074 1.76430448 2.05064348 -2.56983592 7.000000 14.003074 5.44450374 3.26948138 0.98716115 1.000000 1.007825 1.74351382 -2.81685758 -3.31189335 1.000000 1.007825 5.75221303 6.87516962 -0.96042491 6.000000 12.000000 4.80389601 4.91116813 -0.96270047 1.000000 1.007825 7.34968964 3.46031966 1.49236204 1.000000 1.007825 3.04889503 -6.24005423 -0.63231807 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.476778 -2.369009 Y(1) = 0.904054 0.478405 Z(1) = 0.766130 0.405419 X(2) = -6.941236 -3.673144 Y(2) = 0.812833 0.430133 Z(2) = 1.546239 0.818234 X(3) = -7.639107 -4.042441 Y(3) = -3.226821 -1.707560 Z(3) = 0.212751 0.112583 X(4) = -8.664536 -4.585075 Y(4) = -1.048605 -0.554898 Z(4) = 1.326014 0.701696 X(5) = -5.243861 -2.774932 Y(5) = -3.305956 -1.749437 Z(5) = -0.605536 -0.320436 X(6) = -7.537057 -3.988439 Y(6) = 2.570055 1.360015 Z(6) = 2.831541 1.498387 X(7) = -1.238481 -0.655376 Y(7) = 2.678148 1.417215 Z(7) = -0.074134 -0.039230 X(8) = -2.627760 -1.390551 Y(8) = 2.494621 1.320097 Z(8) = 1.330851 0.704256 X(9) = -3.679098 -1.946895 Y(9) = -1.282443 -0.678639 Z(9) = -0.654249 -0.346214 X(10) = -3.247286 -1.718390 Y(10) = 4.338147 2.295648 Z(10) = 1.755768 0.929113 X(11) = -1.789588 -0.947009 Y(11) = -1.685077 -0.891704 Z(11) = -0.359103 -0.190029 X(12) = -4.421891 -2.339964 Y(12) = -5.205904 -2.754846 Z(12) = -1.368501 -0.724179 X(13) = -10.294109 -5.447408 Y(13) = -0.552140 -0.292180 Z(13) = 0.428734 0.226876 X(14) = -8.905257 -4.712459 Y(14) = -4.967333 -2.628599 Z(14) = 0.126665 0.067028 X(15) = 2.048807 1.084182 Y(15) = -2.327021 -1.231406 Z(15) = -1.377530 -0.728957 X(16) = 3.528389 1.867143 Y(16) = -4.145881 -2.193906 Z(16) = -0.211687 -0.112020 X(17) = 1.297173 0.686434 Y(17) = 1.423710 0.753395 Z(17) = -4.414426 -2.336014 X(18) = 3.060392 1.619490 Y(18) = 4.327994 2.290276 Z(18) = -2.662896 -1.409144 X(19) = 2.954576 1.563494 Y(19) = 0.128720 0.068116 Z(19) = -1.257941 -0.665674 X(20) = 2.424945 1.283226 Y(20) = 5.789850 3.063857 Z(20) = -4.161941 -2.202404 X(21) = 5.266299 2.786805 Y(21) = -3.553996 -1.880694 Z(21) = 1.491001 0.789004 X(22) = 6.346993 3.358684 Y(22) = -5.111662 -2.704975 Z(22) = 2.567642 1.358738 X(23) = 5.724776 3.029421 Y(23) = -1.070268 -0.566361 Z(23) = 2.206223 1.167483 X(24) = 4.832731 2.557371 Y(24) = 0.767096 0.405930 Z(24) = 0.612545 0.324145 X(25) = 7.646348 4.046273 Y(25) = -0.782332 -0.413992 Z(25) = 2.627628 1.390481 X(26) = 1.764304 0.933630 Y(26) = 2.050643 1.085154 Z(26) = -2.569836 -1.359899 X(27) = 5.444504 2.881107 Y(27) = 3.269481 1.730135 Z(27) = 0.987161 0.522383 X(28) = 1.743514 0.922628 Y(28) = -2.816858 -1.490617 Z(28) = -3.311893 -1.752578 X(29) = 5.752213 3.043940 Y(29) = 6.875170 3.638183 Z(29) = -0.960425 -0.508235 X(30) = 4.803896 2.542112 Y(30) = 4.911168 2.598878 Z(30) = -0.962700 -0.509439 X(31) = 7.349690 3.889288 Y(31) = 3.460320 1.831122 Z(31) = 1.492362 0.789724 X(32) = 3.048895 1.613406 Y(32) = -6.240054 -3.302094 Z(32) = -0.632318 -0.334608 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.36901 -0.59306 -0.01605 -2.38505 Y(1) 0.47840 -0.60020 -0.01228 0.46612 Z(1) 0.40542 -0.15580 -0.00558 0.39984 X(2) -3.67314 0.36269 0.00916 -3.66398 Y(2) 0.43013 0.99038 0.01724 0.44737 Z(2) 0.81823 0.38279 0.00772 0.82595 X(3) -4.04244 -0.12116 -0.00247 -4.04492 Y(3) -1.70756 -0.35059 -0.00537 -1.71293 Z(3) 0.11258 -0.03567 0.00072 0.11330 X(4) -4.58507 -0.32339 -0.00685 -4.59193 Y(4) -0.55490 -0.35324 -0.00778 -0.56268 Z(4) 0.70170 -0.03241 0.00010 0.70180 X(5) -2.77493 -0.08731 -0.00205 -2.77698 Y(5) -1.74944 -0.57413 -0.00826 -1.75769 Z(5) -0.32044 -0.12614 -0.00218 -0.32262 X(6) -3.98844 0.07464 0.00155 -3.98689 Y(6) 1.36001 -0.29437 -0.00661 1.35340 Z(6) 1.49839 -0.21451 -0.00601 1.49237 X(7) -0.65538 -0.12301 -0.00556 -0.66094 Y(7) 1.41722 -0.05049 0.00018 1.41739 Z(7) -0.03923 0.07952 0.00052 -0.03871 X(8) -1.39055 0.39613 0.00995 -1.38061 Y(8) 1.32010 0.60869 0.01127 1.33137 Z(8) 0.70426 0.05995 0.00431 0.70856 X(9) -1.94689 0.41738 0.00907 -1.93782 Y(9) -0.67864 0.32110 0.00913 -0.66951 Z(9) -0.34621 -0.04295 -0.00089 -0.34710 X(10) -1.71839 0.04755 0.00103 -1.71736 Y(10) 2.29565 -0.21250 -0.00677 2.28888 Z(10) 0.92911 -0.00851 -0.00090 0.92821 X(11) -0.94701 -0.07110 -0.00480 -0.95180 Y(11) -0.89170 -0.01423 -0.00230 -0.89400 Z(11) -0.19003 -0.00949 0.00034 -0.18969 X(12) -2.33996 -0.11559 -0.00304 -2.34300 Y(12) -2.75485 0.28908 0.00653 -2.74831 Z(12) -0.72418 0.11671 0.00365 -0.72053 X(13) -5.44741 -0.03390 0.00253 -5.44488 Y(13) -0.29218 0.04843 0.00037 -0.29181 Z(13) 0.22688 -0.02285 -0.00090 0.22598 X(14) -4.71246 0.14208 0.00365 -4.70881 Y(14) -2.62860 0.18700 0.00447 -2.62413 Z(14) 0.06703 0.01228 -0.00034 0.06669 X(15) 1.08418 -0.37083 -0.00788 1.07630 Y(15) -1.23141 -0.10943 0.00048 -1.23093 Z(15) -0.72896 -0.48124 -0.00941 -0.73837 X(16) 1.86714 0.00576 0.00034 1.86748 Y(16) -2.19391 -0.47626 -0.00688 -2.20079 Z(16) -0.11202 -0.00006 -0.00114 -0.11316 X(17) 0.68643 0.02544 0.00213 0.68856 Y(17) 0.75339 0.06714 0.00271 0.75611 Z(17) -2.33601 0.16931 0.00590 -2.33011 X(18) 1.61949 -0.02876 0.00009 1.61958 Y(18) 2.29028 0.39058 0.00488 2.29516 Z(18) -1.40914 -0.27375 -0.00530 -1.41444 X(19) 1.56349 0.81759 0.02290 1.58639 Y(19) 0.06812 0.21825 0.00473 0.07284 Z(19) -0.66567 0.72812 0.01499 -0.65068 X(20) 1.28323 0.08185 0.00214 1.28537 Y(20) 3.06386 -0.22636 -0.00476 3.05909 Z(20) -2.20240 0.21520 0.00535 -2.19706 X(21) 2.78681 0.17076 0.00331 2.79011 Y(21) -1.88069 -0.37038 -0.00472 -1.88542 Z(21) 0.78900 0.15556 0.00251 0.79151 X(22) 3.35868 -0.14709 -0.00399 3.35469 Y(22) -2.70498 0.22890 0.00522 -2.69975 Z(22) 1.35874 -0.13831 -0.00327 1.35546 X(23) 3.02942 0.41386 0.00748 3.03690 Y(23) -0.56636 0.08643 0.00444 -0.56193 Z(23) 1.16748 0.35025 0.00710 1.17458 X(24) 2.55737 -0.72176 -0.01486 2.54251 Y(24) 0.40593 -0.23678 -0.00618 0.39975 Z(24) 0.32415 -0.77558 -0.02084 0.30331 X(25) 4.04627 -0.14714 -0.00543 4.04084 Y(25) -0.41399 -0.02547 -0.00162 -0.41561 Z(25) 1.39048 -0.02086 -0.00260 1.38788 X(26) 0.93363 -0.40705 -0.00790 0.92573 Y(26) 1.08515 -0.15035 -0.00534 1.07982 Z(26) -1.35990 -0.42556 -0.00723 -1.36713 X(27) 2.88111 0.37281 0.00698 2.88809 Y(27) 1.73014 0.13860 0.00034 1.73047 Z(27) 0.52238 0.32689 0.00804 0.53042 X(28) 0.92263 0.01671 0.00257 0.92519 Y(28) -1.49062 0.03449 0.00120 -1.48941 Z(28) -1.75258 0.19754 0.00648 -1.74610 X(29) 3.04394 -0.13027 -0.00366 3.04028 Y(29) 3.63818 -0.27872 -0.00638 3.63181 Z(29) -0.50823 0.01448 0.00020 -0.50803 X(30) 2.54211 0.15129 0.00330 2.54541 Y(30) 2.59888 0.40439 0.00546 2.60434 Z(30) -0.50944 -0.07233 -0.00050 -0.50994 X(31) 3.88929 -0.13241 -0.00515 3.88413 Y(31) 1.83112 -0.00213 -0.00048 1.83064 Z(31) 0.78972 -0.02522 -0.00266 0.78706 X(32) 1.61341 0.05741 0.00152 1.61493 Y(32) -3.30209 0.31227 0.00710 -3.29500 Z(32) -0.33461 0.05273 0.00184 -0.33277 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 2 -773.21730116 6.11e-02 1.20e-01 3.72e-02 o 4.33e-02 1.28e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3850547027 0.4661204910 0.3998396414 C -3.6639791230 0.4473694188 0.8259537852 C -4.0449161786 -1.7129309589 0.1133011877 N -4.5919270367 -0.5626789537 0.7017951403 C -2.7769821350 -1.7576942061 -0.3226154767 H -3.9868853511 1.3534003232 1.4923743893 H -0.6609405483 1.4173910696 -0.0387106290 N -1.3806050998 1.3313695772 0.7085642575 N -1.9378223979 -0.6695119456 -0.3471001190 H -1.7173551963 2.2888812076 0.9282108357 H -0.9518046174 -0.8940002425 -0.1896912565 H -2.3430026771 -2.7483143211 -0.7205339998 H -5.4448772424 -0.2918107448 0.2259772711 H -4.7088102654 -2.6241250396 0.0666866059 N 1.0762977571 -1.2309263462 -0.7383715907 C 1.8674793253 -2.2007875557 -0.1131646003 H 0.6885618764 0.7561088260 -2.3301110080 C 1.6195806902 2.2951576255 -1.4144400648 C 1.5863922077 0.0728409436 -0.6506849511 H 1.2853651925 3.0590919690 -2.1970563244 C 2.7901127750 -1.8854179402 0.7915126031 H 3.3546946520 -2.6997529200 1.3554643178 N 3.0368997056 -0.5619250534 1.1745782341 C 2.5425145299 0.3997534034 0.3033098686 H 4.0408413224 -0.4156139164 1.3878806618 N 0.9257294360 1.0798175544 -1.3671271109 N 2.8880878656 1.7304733884 0.5304203651 H 0.9251948807 -1.4894147110 -1.7460969146 H 3.0402771155 3.6318066511 -0.5080304318 C 2.5454093623 2.6043391350 -0.5099409429 H 3.8841345879 1.8306405196 0.7870621861 H 1.6149278733 -3.2949959886 -0.3327702379 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.385054702652 0.466120491026 0.399839641406 C -3.663979123040 0.447369418787 0.825953785241 C -4.044916178617 -1.712930958919 0.113301187748 N -4.591927036683 -0.562678953703 0.701795140288 C -2.776982134959 -1.757694206084 -0.322615476732 H -3.986885351066 1.353400323233 1.492374389311 H -0.660940548281 1.417391069629 -0.038710628996 N -1.380605099765 1.331369577228 0.708564257539 N -1.937822397938 -0.669511945607 -0.347100119049 H -1.717355196277 2.288881207648 0.928210835683 H -0.951804617368 -0.894000242470 -0.189691256531 H -2.343002677052 -2.748314321068 -0.720533999832 H -5.444877242421 -0.291810744764 0.225977271116 H -4.708810265419 -2.624125039556 0.066686605940 N 1.076297757062 -1.230926346249 -0.738371590713 C 1.867479325279 -2.200787555697 -0.113164600343 H 0.688561876415 0.756108825978 -2.330111008007 C 1.619580690213 2.295157625535 -1.414440064819 C 1.586392207720 0.072840943566 -0.650684951072 H 1.285365192485 3.059091969038 -2.197056324363 C 2.790112774983 -1.885417940200 0.791512603126 H 3.354694652016 -2.699752919994 1.355464317807 N 3.036899705568 -0.561925053366 1.174578234125 C 2.542514529943 0.399753403397 0.303309868646 H 4.040841322413 -0.415613916395 1.387880661826 N 0.925729435973 1.079817554389 -1.367127110935 N 2.888087865568 1.730473388394 0.530420365125 H 0.925194880684 -1.489414711007 -1.746096914558 H 3.040277115457 3.631806651090 -0.508030431827 C 2.545409362280 2.604339134987 -0.509940942916 H 3.884134587933 1.830640519606 0.787062186072 H 1.614927873348 -3.294995988613 -0.332770237889 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:32 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12603 B = 0.01671 C = 0.01485 [cm^-1] Rotational constants: A = 3778.19229 B = 500.80461 C = 445.11109 [MHz] Nuclear repulsion = 297.972239613585145 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295559 Total Blocks = 2219 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4787 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0967 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3290484687E-03. Reciprocal condition number of the overlap matrix is 2.3472116414E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.66419746059313 -3.20664e+02 0.00000e+00 @DF-RKS iter 1: -320.35510776789067 3.09090e-01 7.29920e-03 DIIS/ADIIS @DF-RKS iter 2: -320.06122161686744 2.93886e-01 9.37699e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84011181202123 -7.78890e-01 9.07981e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84235939551030 -2.24758e-03 7.38510e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84680549263442 -4.44610e-03 2.07389e-04 DIIS/ADIIS @DF-RKS iter 6: -320.84715008835326 -3.44596e-04 8.09675e-05 DIIS @DF-RKS iter 7: -320.84720366804822 -5.35797e-05 1.10617e-05 DIIS @DF-RKS iter 8: -320.84720441113683 -7.43089e-07 6.68306e-06 DIIS @DF-RKS iter 9: -320.84720478400067 -3.72864e-07 8.19329e-07 DIIS @DF-RKS iter 10: -320.84720478945451 -5.45384e-09 3.43253e-07 DIIS @DF-RKS iter 11: -320.84720479045416 -9.99648e-10 8.09662e-08 DIIS @DF-RKS iter 12: -320.84720479052288 -6.87237e-11 1.93715e-08 DIIS @DF-RKS iter 13: -320.84720479052561 -2.72848e-12 1.08350e-08 DIIS @DF-RKS iter 14: -320.84720479052623 -6.25278e-13 2.89647e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000098190 ; deviation = 9.819e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343003 2A -14.332936 3A -14.319076 4A -10.234837 5A -10.201060 6A -10.190815 7A -10.181694 8A -0.968816 9A -0.916193 10A -0.880745 11A -0.731133 12A -0.680676 13A -0.613897 14A -0.539433 15A -0.520157 16A -0.510021 17A -0.477740 18A -0.447592 19A -0.413295 20A -0.398816 21A -0.390673 22A -0.352540 23A -0.318576 24A -0.286163 25A -0.217433 26A -0.134630 Virtual: 27A 0.029978 28A 0.044295 29A 0.058614 30A 0.079772 31A 0.103009 32A 0.108735 33A 0.119316 34A 0.133399 35A 0.143091 36A 0.222789 37A 0.260503 38A 0.273082 39A 0.332444 40A 0.354043 41A 0.411332 42A 0.427695 43A 0.438999 44A 0.462602 45A 0.483402 46A 0.496006 47A 0.517539 48A 0.528841 49A 0.543567 50A 0.571883 51A 0.582683 52A 0.602910 53A 0.607216 54A 0.617919 55A 0.624096 56A 0.657339 57A 0.657673 58A 0.678827 59A 0.697408 60A 0.762106 61A 0.766109 62A 0.798912 63A 0.821142 64A 0.828915 65A 0.844215 66A 0.873076 67A 0.894552 68A 0.909834 69A 0.968303 70A 0.987067 71A 1.022261 72A 1.035102 73A 1.041148 74A 1.065852 75A 1.079305 76A 1.140094 77A 1.166238 78A 1.243376 79A 1.268899 80A 1.321226 81A 1.361974 82A 1.399662 83A 1.439977 84A 1.449073 85A 1.477805 86A 1.488370 87A 1.536087 88A 1.555349 89A 1.567879 90A 1.588024 91A 1.605218 92A 1.618453 93A 1.650575 94A 1.663720 95A 1.686374 96A 1.728129 97A 1.737366 98A 1.761414 99A 1.785912 100A 1.806106 101A 1.837097 102A 1.863192 103A 1.915952 104A 1.936492 105A 1.946466 106A 1.976621 107A 2.010431 108A 2.026810 109A 2.049992 110A 2.071740 111A 2.094935 112A 2.140459 113A 2.144458 114A 2.213889 115A 2.258225 116A 2.330560 117A 2.415524 118A 2.445926 119A 2.501795 120A 2.540437 121A 2.578777 122A 2.599353 123A 2.616218 124A 2.649939 125A 2.688944 126A 2.709072 127A 2.769849 128A 2.827427 129A 2.833044 130A 2.896627 131A 3.004881 132A 3.149642 133A 3.415443 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84720479052623 => Energetics <= Nuclear Repulsion Energy = 297.9722396135851454 One-Electron Energy = -1024.1879880476312792 Two-Electron Energy = 441.8802202723116466 DFT Exchange-Correlation Energy = -36.5041981287917068 Empirical Dispersion Energy = -0.0074785000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8472047905262343 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5354883 -288.0164667 0.5190216 Dipole Y : 31.0129819 -30.5136695 0.4993123 Dipole Z : -29.3531430 28.9241537 -0.4289893 Magnitude : 0.8382887 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:36 2023 Module time: user time = 42.27 seconds = 0.70 minutes system time = 0.47 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1825.11 seconds = 30.42 minutes system time = 41.97 seconds = 0.70 minutes total time = 182 seconds = 3.03 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:36 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Nuclear repulsion = 297.972239613585145 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295559 Total Blocks = 2219 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.025990655151 0.044161094804 0.012547443412 2 -0.011156195041 -0.085659230186 -0.040085310889 3 0.008003835509 0.033556421646 0.004772149375 4 0.018560992915 0.023956429345 -0.000577228082 5 0.006495717753 0.058174916245 0.013849165750 6 -0.008595390470 0.029511132613 0.023075601540 7 0.014451805426 0.001765729250 -0.008157707557 8 -0.027446969499 -0.041713610453 -0.002215172299 9 -0.030905527427 -0.024093301490 0.009230673146 10 -0.004702796516 0.015062455739 0.000605222917 11 0.004170871468 -0.000104837938 -0.003486610144 12 0.012392273848 -0.030316033657 -0.011774578183 13 0.006793340385 -0.006286877325 0.003210661556 14 -0.014057958838 -0.018012991472 -0.000981373837 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:37 2023 Module time: user time = 13.01 seconds = 0.22 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1838.38 seconds = 30.64 minutes system time = 42.22 seconds = 0.70 minutes total time = 183 seconds = 3.05 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:05.22 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:37 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03522 B = 0.02135 C = 0.01546 [cm^-1] Rotational constants: A = 1055.76735 B = 640.10293 C = 463.50793 [MHz] Nuclear repulsion = 523.543472752338289 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375859 Total Blocks = 2750 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.169 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4269 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6420 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.419 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0705693317E-03. Reciprocal condition number of the overlap matrix is 1.8873900292E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.40909768562955 -4.52409e+02 0.00000e+00 @DF-RKS iter 1: -451.81659339881054 5.92504e-01 5.74952e-03 DIIS/ADIIS @DF-RKS iter 2: -451.44200263783563 3.74591e-01 7.54625e-03 DIIS/ADIIS @DF-RKS iter 3: -452.38197857084720 -9.39976e-01 7.42316e-04 DIIS/ADIIS @DF-RKS iter 4: -452.38872559417160 -6.74702e-03 3.65415e-04 DIIS/ADIIS @DF-RKS iter 5: -452.39082258143156 -2.09699e-03 9.07167e-05 DIIS @DF-RKS iter 6: -452.39090606345042 -8.34820e-05 5.38594e-05 DIIS @DF-RKS iter 7: -452.39095448579616 -4.84223e-05 1.27960e-05 DIIS @DF-RKS iter 8: -452.39095731436794 -2.82857e-06 4.07760e-06 DIIS @DF-RKS iter 9: -452.39095756934887 -2.54981e-07 1.14475e-06 DIIS @DF-RKS iter 10: -452.39095759068357 -2.13347e-08 5.34156e-07 DIIS @DF-RKS iter 11: -452.39095759551248 -4.82891e-09 2.33431e-07 DIIS @DF-RKS iter 12: -452.39095759645443 -9.41952e-10 4.13104e-08 DIIS @DF-RKS iter 13: -452.39095759647677 -2.23395e-11 2.59006e-08 DIIS @DF-RKS iter 14: -452.39095759648586 -9.09495e-12 6.78346e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000333738 ; deviation = 3.337e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339677 2A -14.338702 3A -14.338293 4A -14.337476 5A -10.225809 6A -10.222143 7A -10.206411 8A -10.205864 9A -10.205398 10A -10.205052 11A -0.988478 12A -0.934231 13A -0.931690 14A -0.879699 15A -0.759649 16A -0.703117 17A -0.680251 18A -0.641461 19A -0.559435 20A -0.545163 21A -0.530552 22A -0.506676 23A -0.477891 24A -0.469407 25A -0.457619 26A -0.439581 27A -0.413037 28A -0.401571 29A -0.364404 30A -0.358435 31A -0.352907 32A -0.347658 33A -0.293597 34A -0.258381 35A -0.175513 36A -0.116822 Virtual: 37A 0.006979 38A 0.036144 39A 0.045124 40A 0.057249 41A 0.063317 42A 0.089563 43A 0.101269 44A 0.118669 45A 0.119588 46A 0.130404 47A 0.153572 48A 0.187469 49A 0.239558 50A 0.241032 51A 0.263131 52A 0.293306 53A 0.311334 54A 0.335843 55A 0.385501 56A 0.398225 57A 0.418579 58A 0.424178 59A 0.457256 60A 0.459420 61A 0.461407 62A 0.472746 63A 0.484900 64A 0.488160 65A 0.519314 66A 0.538175 67A 0.553221 68A 0.558588 69A 0.564258 70A 0.577079 71A 0.577980 72A 0.589385 73A 0.593139 74A 0.622790 75A 0.630414 76A 0.632242 77A 0.649154 78A 0.660099 79A 0.664989 80A 0.685484 81A 0.732422 82A 0.734868 83A 0.756435 84A 0.762727 85A 0.770585 86A 0.822082 87A 0.846130 88A 0.853450 89A 0.885836 90A 0.894280 91A 0.926403 92A 0.936199 93A 0.977305 94A 0.997084 95A 1.007509 96A 1.026815 97A 1.032784 98A 1.035442 99A 1.054782 100A 1.061411 101A 1.074298 102A 1.094514 103A 1.126791 104A 1.144404 105A 1.171519 106A 1.251117 107A 1.261176 108A 1.311389 109A 1.326330 110A 1.342634 111A 1.389923 112A 1.406752 113A 1.411496 114A 1.433884 115A 1.461938 116A 1.502951 117A 1.505578 118A 1.544800 119A 1.568393 120A 1.571748 121A 1.578898 122A 1.583963 123A 1.616109 124A 1.621194 125A 1.623805 126A 1.629060 127A 1.635973 128A 1.662108 129A 1.668874 130A 1.697762 131A 1.704133 132A 1.749603 133A 1.750923 134A 1.762968 135A 1.815067 136A 1.820206 137A 1.836220 138A 1.841102 139A 1.898159 140A 1.904286 141A 1.920432 142A 1.960335 143A 1.963560 144A 1.968090 145A 1.988342 146A 2.010576 147A 2.045853 148A 2.051677 149A 2.074336 150A 2.086527 151A 2.121134 152A 2.156473 153A 2.177961 154A 2.201327 155A 2.215324 156A 2.282639 157A 2.366276 158A 2.394687 159A 2.418784 160A 2.444384 161A 2.464693 162A 2.474372 163A 2.512124 164A 2.521687 165A 2.539241 166A 2.590820 167A 2.619595 168A 2.637013 169A 2.700658 170A 2.708924 171A 2.727905 172A 2.778450 173A 2.844990 174A 2.855369 175A 2.900749 176A 2.915127 177A 2.937477 178A 3.001871 179A 3.390940 180A 3.410244 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.39095759648586 => Energetics <= Nuclear Repulsion Energy = 523.5434727523382890 One-Electron Energy = -1650.6304794052016405 Two-Electron Energy = 725.9052730538841161 DFT Exchange-Correlation Energy = -51.1973576975066891 Empirical Dispersion Energy = -0.0118663000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3909575964858050 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.3577125 287.2989069 0.9411944 Dipole Y : -30.8100497 30.6424022 -0.1676475 Dipole Z : 29.3564483 -30.1366096 -0.7801613 Magnitude : 1.2339385 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:43 2023 Module time: user time = 62.40 seconds = 1.04 minutes system time = 0.84 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 1901.76 seconds = 31.70 minutes system time = 43.10 seconds = 0.72 minutes total time = 189 seconds = 3.15 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 523.543472752338289 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375859 Total Blocks = 2750 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.026123612605 0.010227016729 0.038119859199 2 0.002696011784 0.042375004489 0.001241644837 3 -0.002601079162 -0.003513219034 -0.012693218923 4 0.006040819325 -0.033484978489 0.023902171003 5 -0.050475942471 -0.015651010411 -0.049217288145 6 -0.008346147933 0.022399751312 -0.021313154991 7 -0.016403922175 0.034883652699 -0.015672207083 8 0.014386953051 -0.022614442266 0.013522503094 9 -0.030121027388 -0.003038016571 -0.029441915698 10 0.049392651514 0.016758992598 0.056155778066 11 0.008552576923 0.000416094995 0.002296606427 12 0.027917759385 0.010389037441 0.032507943666 13 -0.025717228758 -0.014137858044 -0.025573245432 14 -0.001152168772 -0.004142326093 -0.016124554005 15 0.012770930947 0.027555258764 -0.001627317315 16 -0.013920415411 -0.039075887154 0.007549193546 17 0.006840222095 0.001613333880 0.001514682677 18 -0.005981589411 -0.030960778476 -0.005154010088 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:34:46 2023 Module time: user time = 25.20 seconds = 0.42 minutes system time = 0.53 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1927.25 seconds = 32.12 minutes system time = 43.64 seconds = 0.73 minutes total time = 192 seconds = 3.20 minutes Psi4 stopped on: Monday, 04 September 2023 02:34PM Psi4 wall time for execution: 0:00:08.39 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506, 2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:34:46 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02729 B = 0.00917 C = 0.00773 [cm^-1] Rotational constants: A = 818.27372 B = 274.84937 C = 231.77443 [MHz] Nuclear repulsion = 1199.194203660585117 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.468 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2527 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.120 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0202602480E-03. Reciprocal condition number of the overlap matrix is 1.7697910564E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -773.15978883277432 -7.73160e+02 0.00000e+00 @DF-RKS iter 1: -772.22557571386142 9.34213e-01 4.47528e-03 DIIS/ADIIS @DF-RKS iter 2: -770.83529187629381 1.39028e+00 6.33875e-03 DIIS/ADIIS @DF-RKS iter 3: -773.12967734310814 -2.29439e+00 1.51905e-03 DIIS/ADIIS @DF-RKS iter 4: -773.23548299464869 -1.05806e-01 6.80734e-04 DIIS/ADIIS @DF-RKS iter 5: -773.24941194622579 -1.39290e-02 4.41328e-04 DIIS/ADIIS @DF-RKS iter 6: -773.25915026679797 -9.73832e-03 1.13032e-04 DIIS/ADIIS @DF-RKS iter 7: -773.25969396793539 -5.43701e-04 4.12583e-05 DIIS @DF-RKS iter 8: -773.25976212082958 -6.81529e-05 1.83922e-05 DIIS @DF-RKS iter 9: -773.25977788908290 -1.57683e-05 5.96154e-06 DIIS @DF-RKS iter 10: -773.25977950145295 -1.61237e-06 1.59357e-06 DIIS @DF-RKS iter 11: -773.25977961066042 -1.09207e-07 5.84315e-07 DIIS @DF-RKS iter 12: -773.25977962641514 -1.57547e-08 1.73429e-07 DIIS @DF-RKS iter 13: -773.25977962789977 -1.48464e-09 4.10594e-08 DIIS @DF-RKS iter 14: -773.25977962796992 -7.01448e-11 2.22197e-08 DIIS @DF-RKS iter 15: -773.25977962799288 -2.29647e-11 6.89489e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 123.9999886841 ; deviation = -1.132e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.361660 2A -14.361063 3A -14.357607 4A -14.356740 5A -14.305476 6A -14.300331 7A -14.298045 8A -10.246842 9A -10.239404 10A -10.224185 11A -10.222295 12A -10.221936 13A -10.219822 14A -10.208354 15A -10.180935 16A -10.170493 17A -10.155153 18A -1.008148 19A -0.954611 20A -0.950984 21A -0.940695 22A -0.899557 23A -0.890411 24A -0.850987 25A -0.777257 26A -0.720239 27A -0.707363 28A -0.698989 29A -0.660448 30A -0.655148 31A -0.588543 32A -0.577624 33A -0.562731 34A -0.548590 35A -0.525717 36A -0.512808 37A -0.497742 38A -0.496387 39A -0.487418 40A -0.483484 41A -0.476111 42A -0.460033 43A -0.449864 44A -0.428943 45A -0.422010 46A -0.416021 47A -0.391982 48A -0.382255 49A -0.381360 50A -0.376016 51A -0.369839 52A -0.363958 53A -0.359023 54A -0.330264 55A -0.314117 56A -0.292096 57A -0.275654 58A -0.262107 59A -0.195752 60A -0.191650 61A -0.138670 62A -0.110409 Virtual: 63A -0.010786 64A 0.022149 65A 0.031823 66A 0.042681 67A 0.045573 68A 0.052928 69A 0.077118 70A 0.078136 71A 0.085471 72A 0.094878 73A 0.101633 74A 0.105742 75A 0.109248 76A 0.117026 77A 0.134052 78A 0.141674 79A 0.144958 80A 0.150984 81A 0.168048 82A 0.181888 83A 0.196308 84A 0.223273 85A 0.224307 86A 0.243056 87A 0.257023 88A 0.277434 89A 0.287301 90A 0.293042 91A 0.297306 92A 0.322031 93A 0.354761 94A 0.371877 95A 0.374350 96A 0.383331 97A 0.400320 98A 0.410301 99A 0.429423 100A 0.435822 101A 0.439947 102A 0.445502 103A 0.449715 104A 0.452498 105A 0.464931 106A 0.472815 107A 0.475114 108A 0.486852 109A 0.505386 110A 0.513447 111A 0.520211 112A 0.523715 113A 0.536798 114A 0.541828 115A 0.545844 116A 0.554593 117A 0.555152 118A 0.562075 119A 0.568832 120A 0.578385 121A 0.585757 122A 0.594010 123A 0.600075 124A 0.607136 125A 0.615676 126A 0.617872 127A 0.628669 128A 0.631472 129A 0.638681 130A 0.642166 131A 0.649554 132A 0.653846 133A 0.656351 134A 0.664317 135A 0.684524 136A 0.694973 137A 0.701881 138A 0.712911 139A 0.722556 140A 0.736122 141A 0.742573 142A 0.755829 143A 0.760729 144A 0.779486 145A 0.785908 146A 0.804472 147A 0.827556 148A 0.829046 149A 0.851929 150A 0.858409 151A 0.874853 152A 0.880104 153A 0.884184 154A 0.899198 155A 0.907147 156A 0.919621 157A 0.929998 158A 0.943073 159A 0.961728 160A 0.973463 161A 0.987680 162A 0.990051 163A 1.001005 164A 1.003699 165A 1.014721 166A 1.024888 167A 1.033190 168A 1.040109 169A 1.043741 170A 1.051749 171A 1.055918 172A 1.068541 173A 1.077476 174A 1.082822 175A 1.100728 176A 1.101416 177A 1.118688 178A 1.130449 179A 1.138859 180A 1.156704 181A 1.173377 182A 1.191880 183A 1.245701 184A 1.256943 185A 1.293010 186A 1.302052 187A 1.309492 188A 1.320194 189A 1.334954 190A 1.357487 191A 1.374193 192A 1.387657 193A 1.403755 194A 1.418013 195A 1.425156 196A 1.440854 197A 1.451839 198A 1.463522 199A 1.474338 200A 1.487967 201A 1.500390 202A 1.506327 203A 1.514698 204A 1.540897 205A 1.553579 206A 1.555746 207A 1.559035 208A 1.566371 209A 1.573831 210A 1.583065 211A 1.594771 212A 1.603350 213A 1.610674 214A 1.614145 215A 1.616059 216A 1.623594 217A 1.629720 218A 1.635518 219A 1.651120 220A 1.651702 221A 1.666079 222A 1.683958 223A 1.686481 224A 1.701662 225A 1.703300 226A 1.727440 227A 1.736684 228A 1.742335 229A 1.745399 230A 1.764987 231A 1.780238 232A 1.797212 233A 1.811265 234A 1.813752 235A 1.822426 236A 1.825858 237A 1.838765 238A 1.863214 239A 1.873016 240A 1.886758 241A 1.894216 242A 1.904648 243A 1.916781 244A 1.936343 245A 1.949416 246A 1.952649 247A 1.955315 248A 1.974450 249A 1.980790 250A 1.995037 251A 1.998142 252A 2.013518 253A 2.030162 254A 2.056013 255A 2.064088 256A 2.073206 257A 2.084539 258A 2.088361 259A 2.107263 260A 2.110283 261A 2.130922 262A 2.135753 263A 2.147763 264A 2.171246 265A 2.179971 266A 2.199309 267A 2.234747 268A 2.253673 269A 2.268702 270A 2.278799 271A 2.297395 272A 2.354266 273A 2.355266 274A 2.382391 275A 2.407251 276A 2.428183 277A 2.441929 278A 2.452404 279A 2.460080 280A 2.478711 281A 2.499669 282A 2.522091 283A 2.535542 284A 2.546412 285A 2.576191 286A 2.595933 287A 2.602231 288A 2.621563 289A 2.629096 290A 2.635670 291A 2.653164 292A 2.681222 293A 2.695545 294A 2.705993 295A 2.722198 296A 2.727224 297A 2.758069 298A 2.770826 299A 2.810017 300A 2.836848 301A 2.847641 302A 2.881444 303A 2.889418 304A 2.898450 305A 2.912918 306A 2.937328 307A 2.954271 308A 2.989032 309A 3.045282 310A 3.198247 311A 3.374079 312A 3.392838 313A 3.446718 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.25977962799288 => Energetics <= Nuclear Repulsion Energy = 1199.1942036605851172 One-Electron Energy = -3430.1955863295061135 Two-Electron Energy = 1545.4827650112622450 DFT Exchange-Correlation Energy = -87.7136923803340949 Empirical Dispersion Energy = -0.0274695900000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2597796279928843 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 3.1346547 -0.7175598 2.4170949 Dipole Y : 0.2698696 0.1287326 0.3986022 Dipole Z : -0.0220435 -1.2124558 -1.2344994 Magnitude : 2.7432135 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:04 2023 Module time: user time = 186.74 seconds = 3.11 minutes system time = 4.72 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 2115.02 seconds = 35.25 minutes system time = 48.40 seconds = 0.81 minutes total time = 210 seconds = 3.50 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 1199.194203660585117 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.022619067928 0.041335938179 0.011791374777 2 -0.010970062149 -0.086940732880 -0.040178042395 3 0.009235129390 0.034625562080 0.004942427753 4 0.020500921417 0.025484108492 -0.001273887783 5 0.004771268877 0.052799799431 0.013626021968 6 -0.008599635073 0.029590189251 0.022167372798 7 0.010718874252 0.004478800331 -0.005270916506 8 -0.022213327129 -0.041507470621 -0.002155561680 9 -0.026643099757 -0.022130734093 0.007437860995 10 -0.003799598835 0.015754920377 -0.000249844779 11 0.000193621562 0.000682872055 -0.000670221674 12 0.011782867770 -0.029588227064 -0.011911225543 13 0.007015671946 -0.006161339659 0.004311751267 14 -0.013634922953 -0.017601665655 -0.001197496692 15 0.028192077737 0.009034408015 0.038066810685 16 0.000239961827 0.045529781108 -0.001120719045 17 -0.000856616430 -0.003558698913 -0.013323129723 18 0.002811089001 -0.037499174985 0.024749761128 19 -0.056924952350 -0.015290323925 -0.048913643507 20 -0.008260749287 0.022738261589 -0.021435073409 21 -0.015301855198 0.033926894918 -0.015530744058 22 0.014416974000 -0.022821697642 0.013886099716 23 -0.029964838944 -0.003868705970 -0.025197242767 24 0.048921428656 0.016263939106 0.052334862555 25 0.009506698162 0.000360245983 0.001434080864 26 0.030636207240 0.010875791384 0.031385538692 27 -0.025616591675 -0.011996421030 -0.021843539551 28 -0.000433151015 -0.004205250825 -0.016132451271 29 0.012761642319 0.027810731119 -0.001476705466 30 -0.013036193997 -0.037917422686 0.006324479310 31 0.007744746003 0.001218363674 0.000635483128 32 -0.005829922398 -0.031464673887 -0.005181024779 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:12 2023 Module time: user time = 77.22 seconds = 1.29 minutes system time = 2.01 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2192.65 seconds = 36.54 minutes system time = 50.42 seconds = 0.84 minutes total time = 218 seconds = 3.63 minutes Psi4 stopped on: Monday, 04 September 2023 02:35PM Psi4 wall time for execution: 0:00:26.57 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506, 2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:12 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Gh(N) 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 Gh(C) 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 Gh(H) 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 Gh(C) 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 Gh(C) 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 Gh(H) 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 Gh(C) 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 Gh(H) 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 Gh(N) 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 Gh(C) 4.804656131589 0.755424450139 0.573172582889 12.000000000000 Gh(H) 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 Gh(N) 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 Gh(N) 5.457695092181 3.270120771457 1.002349221451 14.003074004430 Gh(H) 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 Gh(H) 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 Gh(C) 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 Gh(H) 7.339950605612 3.459409216221 1.487331975380 1.007825032230 Gh(H) 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02729 B = 0.00917 C = 0.00773 [cm^-1] Rotational constants: A = 818.27372 B = 274.84937 C = 231.77443 [MHz] Nuclear repulsion = 297.972239613585145 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.468 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2527 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.120 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0202602480E-03. Reciprocal condition number of the overlap matrix is 1.7697910564E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.66418610483527 -3.20664e+02 0.00000e+00 @DF-RKS iter 1: -320.35623001108695 3.07956e-01 3.10139e-03 DIIS/ADIIS @DF-RKS iter 2: -319.03824866268241 1.31798e+00 5.06599e-03 DIIS/ADIIS @DF-RKS iter 3: -320.76246280177457 -1.72421e+00 1.24107e-03 DIIS/ADIIS @DF-RKS iter 4: -320.83614503614763 -7.36822e-02 4.98121e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84461314777826 -8.46811e-03 2.74874e-04 DIIS/ADIIS @DF-RKS iter 6: -320.84814830427712 -3.53516e-03 1.00030e-04 DIIS/ADIIS @DF-RKS iter 7: -320.84861678512004 -4.68481e-04 2.35183e-05 DIIS @DF-RKS iter 8: -320.84863760117997 -2.08161e-05 1.05198e-05 DIIS @DF-RKS iter 9: -320.84864263489504 -5.03372e-06 1.82120e-06 DIIS @DF-RKS iter 10: -320.84864275565633 -1.20761e-07 7.82764e-07 DIIS @DF-RKS iter 11: -320.84864278363057 -2.79742e-08 1.44024e-07 DIIS @DF-RKS iter 12: -320.84864278458605 -9.55481e-10 3.88557e-08 DIIS @DF-RKS iter 13: -320.84864278466512 -7.90692e-11 1.38797e-08 DIIS @DF-RKS iter 14: -320.84864278467364 -8.52651e-12 4.56119e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999904799 ; deviation = -9.520e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.343891 2A -14.334206 3A -14.319889 4A -10.235526 5A -10.201673 6A -10.191461 7A -10.182637 8A -0.969553 9A -0.916904 10A -0.881460 11A -0.731817 12A -0.681345 13A -0.614599 14A -0.540042 15A -0.520817 16A -0.510637 17A -0.478408 18A -0.448194 19A -0.413979 20A -0.399429 21A -0.391441 22A -0.353247 23A -0.319276 24A -0.286967 25A -0.218170 26A -0.135598 Virtual: 27A 0.009381 28A 0.029406 29A 0.045050 30A 0.067552 31A 0.083543 32A 0.089463 33A 0.102496 34A 0.112347 35A 0.120344 36A 0.130228 37A 0.133917 38A 0.139384 39A 0.153972 40A 0.167198 41A 0.202512 42A 0.213066 43A 0.220592 44A 0.228694 45A 0.258259 46A 0.263075 47A 0.271559 48A 0.284046 49A 0.291218 50A 0.325188 51A 0.330803 52A 0.337781 53A 0.345800 54A 0.354132 55A 0.397395 56A 0.403013 57A 0.410470 58A 0.416361 59A 0.423027 60A 0.440512 61A 0.445025 62A 0.458285 63A 0.464653 64A 0.468690 65A 0.482929 66A 0.493361 67A 0.498874 68A 0.507896 69A 0.523676 70A 0.527268 71A 0.537062 72A 0.548311 73A 0.550213 74A 0.559137 75A 0.576848 76A 0.591890 77A 0.608180 78A 0.610662 79A 0.624078 80A 0.625116 81A 0.631080 82A 0.644260 83A 0.651118 84A 0.668493 85A 0.674366 86A 0.693460 87A 0.701874 88A 0.713913 89A 0.714556 90A 0.725637 91A 0.729401 92A 0.752106 93A 0.758487 94A 0.771373 95A 0.779348 96A 0.794543 97A 0.804488 98A 0.819215 99A 0.828164 100A 0.838306 101A 0.843359 102A 0.856717 103A 0.866244 104A 0.889856 105A 0.909948 106A 0.918242 107A 0.929494 108A 0.940300 109A 0.968767 110A 0.977929 111A 0.985913 112A 0.992800 113A 1.015286 114A 1.020442 115A 1.029323 116A 1.041667 117A 1.049097 118A 1.052718 119A 1.076366 120A 1.079724 121A 1.093952 122A 1.136508 123A 1.149562 124A 1.170834 125A 1.201428 126A 1.260362 127A 1.289996 128A 1.329086 129A 1.369288 130A 1.385459 131A 1.401380 132A 1.406146 133A 1.429500 134A 1.441386 135A 1.453061 136A 1.479366 137A 1.493987 138A 1.535165 139A 1.559209 140A 1.572775 141A 1.579453 142A 1.597082 143A 1.607647 144A 1.624385 145A 1.634128 146A 1.643059 147A 1.651283 148A 1.657258 149A 1.672422 150A 1.688531 151A 1.703349 152A 1.711206 153A 1.726803 154A 1.738057 155A 1.740735 156A 1.753257 157A 1.756710 158A 1.766145 159A 1.767840 160A 1.783119 161A 1.787364 162A 1.810295 163A 1.832403 164A 1.836527 165A 1.851607 166A 1.853444 167A 1.872725 168A 1.898198 169A 1.917168 170A 1.925860 171A 1.933175 172A 1.940056 173A 1.946473 174A 1.948785 175A 1.957426 176A 1.973949 177A 1.987121 178A 1.990232 179A 2.004075 180A 2.012638 181A 2.021800 182A 2.033256 183A 2.045693 184A 2.050491 185A 2.054209 186A 2.062273 187A 2.069972 188A 2.086068 189A 2.098646 190A 2.105140 191A 2.109525 192A 2.122380 193A 2.131291 194A 2.149409 195A 2.181495 196A 2.186541 197A 2.205398 198A 2.210986 199A 2.226020 200A 2.233761 201A 2.247405 202A 2.252667 203A 2.260515 204A 2.267545 205A 2.290486 206A 2.320865 207A 2.328915 208A 2.332244 209A 2.356245 210A 2.360428 211A 2.376226 212A 2.395459 213A 2.418332 214A 2.426428 215A 2.429008 216A 2.446136 217A 2.465500 218A 2.489056 219A 2.500691 220A 2.506053 221A 2.513907 222A 2.524961 223A 2.560185 224A 2.564281 225A 2.568057 226A 2.593259 227A 2.604381 228A 2.623709 229A 2.626316 230A 2.644895 231A 2.661397 232A 2.672804 233A 2.678399 234A 2.700153 235A 2.701197 236A 2.718585 237A 2.752068 238A 2.757452 239A 2.760990 240A 2.778854 241A 2.786937 242A 2.796244 243A 2.842225 244A 2.873308 245A 2.893616 246A 2.908212 247A 2.914226 248A 2.946610 249A 2.971283 250A 2.983782 251A 3.019814 252A 3.054699 253A 3.064598 254A 3.129163 255A 3.136042 256A 3.144673 257A 3.177081 258A 3.211392 259A 3.228742 260A 3.234570 261A 3.253114 262A 3.339282 263A 3.416271 264A 3.426887 265A 3.537900 266A 3.605796 267A 3.641131 268A 3.688080 269A 3.701446 270A 3.710591 271A 3.741122 272A 3.784810 273A 3.818365 274A 3.828222 275A 3.898549 276A 3.965734 277A 3.994822 278A 4.020221 279A 4.091706 280A 4.136391 281A 4.218043 282A 4.251563 283A 4.311229 284A 4.444706 285A 4.466726 286A 4.505833 287A 4.561986 288A 4.621078 289A 4.717124 290A 4.743060 291A 4.752915 292A 4.814778 293A 5.056586 294A 5.155663 295A 5.386966 296A 5.418416 297A 5.525756 298A 5.643316 299A 5.702152 300A 5.766185 301A 5.826366 302A 5.850416 303A 5.967784 304A 18.104074 305A 18.139269 306A 18.228259 307A 18.615734 308A 18.680143 309A 18.767710 310A 25.234695 311A 25.266130 312A 25.316906 313A 25.348462 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84864278467364 => Energetics <= Nuclear Repulsion Energy = 297.9722396135851454 One-Electron Energy = -1024.1539892709306514 Two-Electron Energy = 441.8425197111284888 DFT Exchange-Correlation Energy = -36.5019343384565857 Empirical Dispersion Energy = -0.0074785000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8486427846736433 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.4951489 -288.0164667 0.4786822 Dipole Y : 31.0097748 -30.5136695 0.4961052 Dipole Z : -29.3355768 28.9241537 -0.4114230 Magnitude : 0.8028237 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:28 2023 Module time: user time = 159.28 seconds = 2.65 minutes system time = 2.95 seconds = 0.05 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 2353.05 seconds = 39.22 minutes system time = 53.40 seconds = 0.89 minutes total time = 234 seconds = 3.90 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:28 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.507100182247 0.880840069502 0.755587416359 12.000000000000 C -6.923917071940 0.845405678412 1.560826446391 12.000000000000 C -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 N -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 C -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 H -7.534121407115 2.557555949017 2.820178872445 1.007825032230 H -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 N -2.608965525965 2.515923872728 1.338992389036 14.003074004430 N -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 H -3.245330981096 4.325358616162 1.754064266124 1.007825032230 H -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 H -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 H -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 H -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 Gh(N) 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 Gh(C) 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 Gh(H) 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 Gh(C) 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 Gh(C) 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 Gh(H) 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 Gh(C) 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 Gh(H) 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 Gh(N) 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 Gh(C) 4.804656131589 0.755424450139 0.573172582889 12.000000000000 Gh(H) 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 Gh(N) 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 Gh(N) 5.457695092181 3.270120771457 1.002349221451 14.003074004430 Gh(H) 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 Gh(H) 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 Gh(C) 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 Gh(H) 7.339950605612 3.459409216221 1.487331975380 1.007825032230 Gh(H) 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 297.972239613585145 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.026077389698 0.044001384508 0.012661927973 2 -0.011136265278 -0.085517423682 -0.040029388300 3 0.007970166117 0.033537476602 0.004777271011 4 0.018353544908 0.023859245396 -0.000474297574 5 0.006641295325 0.058292086685 0.014011654678 6 -0.008586120275 0.029517897910 0.023077609185 7 0.014347241201 0.001763559591 -0.007924515240 8 -0.027751225465 -0.041578734136 -0.002117158393 9 -0.031809085987 -0.024112781045 0.009576608340 10 -0.004803914004 0.015034214124 0.000504408650 11 0.004148366465 -0.000005939814 -0.004020610865 12 0.012379852755 -0.030341168389 -0.011774759267 13 0.006819140546 -0.006292053178 0.003141194445 14 -0.014071411855 -0.018022665995 -0.000991223147 15 0.000279098867 -0.000112983746 0.000091879732 16 0.000039318423 -0.000032847123 0.000005179921 17 0.000274069974 0.000051425351 -0.000147070529 18 0.000033821958 0.000023894171 0.000008075482 19 0.000207914755 -0.000130068218 -0.000225519538 20 0.000011405451 0.000000008722 -0.000012066011 21 0.000008054891 -0.000000732563 0.000015829647 22 -0.000000684276 -0.000002646545 0.000000511449 23 0.000014744078 -0.000010813294 0.000002857847 24 0.000074786341 -0.000029274107 -0.000037530903 25 0.000000216348 0.000000475738 -0.000000081862 26 0.000190629071 0.000124678261 -0.000038817959 27 0.000013963704 0.000029999872 0.000022807211 28 0.000200840547 -0.000048960673 -0.000065839780 29 -0.000003965487 0.000004416749 0.000004540138 30 0.000057286335 0.000004844495 -0.000030357526 31 0.000001054512 -0.000000510633 -0.000000843940 32 0.000006060626 -0.000004245601 -0.000002081740 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:36 2023 Module time: user time = 76.85 seconds = 1.28 minutes system time = 1.65 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2430.40 seconds = 40.51 minutes system time = 55.06 seconds = 0.92 minutes total time = 242 seconds = 4.03 minutes Psi4 stopped on: Monday, 04 September 2023 02:35PM Psi4 wall time for execution: 0:00:23.80 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.5071001822469405, 0.880840069502312, 0.755587416359015, -6.923917071939878, 0.8454056784123083, 1.560826446390658, -7.643783778019517, -3.2369703841743473, 0.2141082145320503, -8.677484487416086, -1.0633091190575998, 1.3262006113218152, -5.247735690361268, -3.321560661802545, -0.6096548948575264, -7.5341214071147995, 2.5575559490172144, 2.820178872445204, -1.2489966214605133, 2.6784809342686784, -0.07315248694638261, -2.608965525965308, 2.5159238727283566, 1.33899238903646, -3.661953611880892, -1.2651942149190432, -0.6559241631164483, -3.2453309810961035, 4.325358616161512, 1.7540642661237844, -1.7986500517721764, -1.6894156143608356, -0.35846452323735767, -4.427633370843049, -5.193561373491346, -1.3616119237630742, -10.289326774914281, -0.5514423880705064, 0.4270351529876775, -8.898361778386706, -4.9588776437177, 0.12601942146291506, 2.033907990291756, -2.3261136750216487, -1.395320085265687, 3.5290244697330198, -4.158885740583042, -0.21385010174511213, 1.3011933668558942, 1.4288386021394754, -4.40327164704769, 3.0605639425834053, 4.337219327018108, -2.6729043433836606, 2.997846800151283, 0.13764943406048474, -1.229616351482944, 2.4289881849921535, 5.78084601406879, -4.151834735250499, 5.272549003858173, -3.5629235390033838, 1.4957420447565393, 6.339454126849152, -5.101793625193872, 2.561456333486538, 5.738908714007878, -1.061884453895581, 2.2196311754207962, 4.8046561315894465, 0.7554244501391723, 0.5731725828890083, 7.636083415793176, -0.7853964759159564, 2.6227143456712247, 1.7493751002642817, 2.04055944325608, -2.5834958183551966, 5.457695092180981, 3.2701207714571408, 1.0023492214507324, 1.7483649371689503, -2.8145858910307395, -3.2996449570207327, 5.745291093710404, 6.863119911176967, -0.9600383795505405, 4.810126571884919, 4.921487702936708, -0.963648722269218, 7.339950605611764, 3.4594092162213093, 1.4873319753798493, 3.0517713929955597, -6.2266400029611, -0.6288446123145454], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:36 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.507100182247 0.880840069502 0.755587416359 12.000000000000 Gh(C) -6.923917071940 0.845405678412 1.560826446391 12.000000000000 Gh(C) -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 Gh(N) -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 Gh(C) -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 Gh(H) -7.534121407115 2.557555949017 2.820178872445 1.007825032230 Gh(H) -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 Gh(N) -2.608965525965 2.515923872728 1.338992389036 14.003074004430 Gh(N) -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 Gh(H) -3.245330981096 4.325358616162 1.754064266124 1.007825032230 Gh(H) -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 Gh(H) -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 Gh(H) -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 Gh(H) -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02729 B = 0.00917 C = 0.00773 [cm^-1] Rotational constants: A = 818.27372 B = 274.84937 C = 231.77443 [MHz] Nuclear repulsion = 523.543472752338289 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.468 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2527 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.120 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0202602480E-03. Reciprocal condition number of the overlap matrix is 1.7697910564E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.40909775638960 -4.52409e+02 0.00000e+00 @DF-RKS iter 1: -451.82083561534171 5.88262e-01 3.30592e-03 DIIS/ADIIS @DF-RKS iter 2: -451.43878502530163 3.82051e-01 4.37224e-03 DIIS/ADIIS @DF-RKS iter 3: -452.38815936659881 -9.49374e-01 4.16089e-04 DIIS/ADIIS @DF-RKS iter 4: -452.39424120913310 -6.08184e-03 2.15663e-04 DIIS/ADIIS @DF-RKS iter 5: -452.39630148223898 -2.06027e-03 7.04914e-05 DIIS @DF-RKS iter 6: -452.39641751568774 -1.16033e-04 5.10992e-05 DIIS @DF-RKS iter 7: -452.39655680291958 -1.39287e-04 4.32213e-06 DIIS @DF-RKS iter 8: -452.39655756163927 -7.58720e-07 2.31764e-06 DIIS @DF-RKS iter 9: -452.39655780336011 -2.41721e-07 5.93917e-07 DIIS @DF-RKS iter 10: -452.39655781896801 -1.56079e-08 2.93820e-07 DIIS @DF-RKS iter 11: -452.39655782354424 -4.57624e-09 8.48679e-08 DIIS @DF-RKS iter 12: -452.39655782397284 -4.28599e-10 1.81063e-08 DIIS @DF-RKS iter 13: -452.39655782398927 -1.64277e-11 8.23000e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000030097 ; deviation = 3.010e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.342790 2A -14.342424 3A -14.341657 4A -14.341502 5A -10.228717 6A -10.223779 7A -10.208511 8A -10.207579 9A -10.207147 10A -10.206688 11A -0.990987 12A -0.936853 13A -0.934245 14A -0.882394 15A -0.761658 16A -0.705107 17A -0.682504 18A -0.643811 19A -0.561760 20A -0.547297 21A -0.532776 22A -0.509118 23A -0.480431 24A -0.471469 25A -0.460014 26A -0.441630 27A -0.414885 28A -0.403485 29A -0.366521 30A -0.360544 31A -0.355126 32A -0.350145 33A -0.296101 34A -0.260206 35A -0.177905 36A -0.120545 Virtual: 37A 0.005014 38A 0.032234 39A 0.042619 40A 0.054684 41A 0.061351 42A 0.079335 43A 0.088669 44A 0.097600 45A 0.115616 46A 0.117315 47A 0.119501 48A 0.126974 49A 0.142580 50A 0.152278 51A 0.182816 52A 0.188067 53A 0.203220 54A 0.233356 55A 0.238429 56A 0.241687 57A 0.259215 58A 0.269002 59A 0.290677 60A 0.294308 61A 0.303254 62A 0.315990 63A 0.333415 64A 0.339837 65A 0.380633 66A 0.386360 67A 0.397948 68A 0.403968 69A 0.409542 70A 0.417271 71A 0.426768 72A 0.435911 73A 0.454479 74A 0.458665 75A 0.467837 76A 0.473720 77A 0.489221 78A 0.495518 79A 0.507828 80A 0.512062 81A 0.527176 82A 0.534381 83A 0.538076 84A 0.554949 85A 0.556071 86A 0.558378 87A 0.574383 88A 0.580852 89A 0.583737 90A 0.594931 91A 0.616182 92A 0.618048 93A 0.626330 94A 0.627750 95A 0.646334 96A 0.650845 97A 0.659314 98A 0.662519 99A 0.670306 100A 0.680693 101A 0.698339 102A 0.715658 103A 0.720598 104A 0.726739 105A 0.748703 106A 0.754112 107A 0.760964 108A 0.767704 109A 0.772896 110A 0.796905 111A 0.812301 112A 0.816112 113A 0.843925 114A 0.851384 115A 0.865987 116A 0.872688 117A 0.889681 118A 0.900373 119A 0.917944 120A 0.928254 121A 0.938530 122A 0.968054 123A 0.970914 124A 0.992566 125A 1.000389 126A 1.009908 127A 1.015745 128A 1.029271 129A 1.038190 130A 1.043241 131A 1.054191 132A 1.062605 133A 1.071898 134A 1.077367 135A 1.088067 136A 1.094585 137A 1.134812 138A 1.143842 139A 1.154664 140A 1.173085 141A 1.257693 142A 1.267212 143A 1.309057 144A 1.322348 145A 1.326730 146A 1.377831 147A 1.407131 148A 1.411290 149A 1.419939 150A 1.427042 151A 1.445311 152A 1.449376 153A 1.496033 154A 1.509129 155A 1.540750 156A 1.562168 157A 1.570927 158A 1.573722 159A 1.582291 160A 1.592017 161A 1.613120 162A 1.616513 163A 1.621080 164A 1.628072 165A 1.634149 166A 1.649468 167A 1.656896 168A 1.666104 169A 1.677603 170A 1.693379 171A 1.694051 172A 1.710044 173A 1.732153 174A 1.735409 175A 1.743552 176A 1.745952 177A 1.759833 178A 1.769180 179A 1.776700 180A 1.791737 181A 1.805340 182A 1.821099 183A 1.836064 184A 1.843855 185A 1.848371 186A 1.856437 187A 1.892168 188A 1.898089 189A 1.904051 190A 1.921974 191A 1.936038 192A 1.950464 193A 1.955411 194A 1.964719 195A 1.967707 196A 1.969908 197A 1.994239 198A 1.996786 199A 2.007954 200A 2.030231 201A 2.033485 202A 2.041884 203A 2.054739 204A 2.068877 205A 2.087593 206A 2.092996 207A 2.097298 208A 2.103757 209A 2.122334 210A 2.128435 211A 2.139917 212A 2.155359 213A 2.168781 214A 2.182771 215A 2.192384 216A 2.211312 217A 2.231550 218A 2.236470 219A 2.247087 220A 2.267888 221A 2.281860 222A 2.290958 223A 2.312333 224A 2.322438 225A 2.334424 226A 2.350402 227A 2.369031 228A 2.376710 229A 2.388406 230A 2.398210 231A 2.403451 232A 2.425970 233A 2.441550 234A 2.449790 235A 2.470596 236A 2.478272 237A 2.504659 238A 2.512357 239A 2.516894 240A 2.537046 241A 2.540762 242A 2.559406 243A 2.573671 244A 2.599306 245A 2.610648 246A 2.625394 247A 2.636329 248A 2.643779 249A 2.664300 250A 2.683998 251A 2.708568 252A 2.719572 253A 2.731159 254A 2.751149 255A 2.778693 256A 2.786774 257A 2.795033 258A 2.844248 259A 2.845050 260A 2.860974 261A 2.872137 262A 2.902491 263A 2.915619 264A 2.924994 265A 2.955706 266A 2.962318 267A 2.993096 268A 3.011309 269A 3.054789 270A 3.097537 271A 3.179568 272A 3.222377 273A 3.255686 274A 3.315998 275A 3.380440 276A 3.390449 277A 3.409413 278A 3.590039 279A 3.633230 280A 3.653457 281A 3.667118 282A 3.709027 283A 3.749436 284A 3.769351 285A 3.832888 286A 3.913647 287A 3.945019 288A 4.030789 289A 4.107611 290A 4.172732 291A 4.287019 292A 4.342557 293A 4.435625 294A 4.515126 295A 4.547269 296A 4.714280 297A 4.764245 298A 4.834824 299A 5.156374 300A 5.423988 301A 5.500292 302A 5.742802 303A 5.863573 304A 5.870723 305A 5.943540 306A 6.053512 307A 18.108394 308A 18.152308 309A 18.608232 310A 18.705255 311A 25.256045 312A 25.323464 313A 25.375237 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.39655782398927 => Energetics <= Nuclear Repulsion Energy = 523.5434727523382890 One-Electron Energy = -1650.4758242348311796 Two-Electron Energy = 725.7351451681918206 DFT Exchange-Correlation Energy = -51.1874852096882194 Empirical Dispersion Energy = -0.0118663000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3965578239892125 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.1962975 287.2989069 1.1026094 Dipole Y : -30.7978151 30.6424022 -0.1554130 Dipole Z : 29.3589592 -30.1366096 -0.7776504 Magnitude : 1.3581756 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:35:52 2023 Module time: user time = 159.71 seconds = 2.66 minutes system time = 3.51 seconds = 0.06 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 2591.36 seconds = 43.19 minutes system time = 58.61 seconds = 0.98 minutes total time = 258 seconds = 4.30 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:35:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.507100182247 0.880840069502 0.755587416359 12.000000000000 Gh(C) -6.923917071940 0.845405678412 1.560826446391 12.000000000000 Gh(C) -7.643783778020 -3.236970384174 0.214108214532 12.000000000000 Gh(N) -8.677484487416 -1.063309119058 1.326200611322 14.003074004430 Gh(C) -5.247735690361 -3.321560661803 -0.609654894858 12.000000000000 Gh(H) -7.534121407115 2.557555949017 2.820178872445 1.007825032230 Gh(H) -1.248996621461 2.678480934269 -0.073152486946 1.007825032230 Gh(N) -2.608965525965 2.515923872728 1.338992389036 14.003074004430 Gh(N) -3.661953611881 -1.265194214919 -0.655924163116 14.003074004430 Gh(H) -3.245330981096 4.325358616162 1.754064266124 1.007825032230 Gh(H) -1.798650051772 -1.689415614361 -0.358464523237 1.007825032230 Gh(H) -4.427633370843 -5.193561373491 -1.361611923763 1.007825032230 Gh(H) -10.289326774914 -0.551442388071 0.427035152988 1.007825032230 Gh(H) -8.898361778387 -4.958877643718 0.126019421463 1.007825032230 N 2.033907990292 -2.326113675022 -1.395320085266 14.003074004430 C 3.529024469733 -4.158885740583 -0.213850101745 12.000000000000 H 1.301193366856 1.428838602139 -4.403271647048 1.007825032230 C 3.060563942583 4.337219327018 -2.672904343384 12.000000000000 C 2.997846800151 0.137649434060 -1.229616351483 12.000000000000 H 2.428988184992 5.780846014069 -4.151834735250 1.007825032230 C 5.272549003858 -3.562923539003 1.495742044757 12.000000000000 H 6.339454126849 -5.101793625194 2.561456333487 1.007825032230 N 5.738908714008 -1.061884453896 2.219631175421 14.003074004430 C 4.804656131589 0.755424450139 0.573172582889 12.000000000000 H 7.636083415793 -0.785396475916 2.622714345671 1.007825032230 N 1.749375100264 2.040559443256 -2.583495818355 14.003074004430 N 5.457695092181 3.270120771457 1.002349221451 14.003074004430 H 1.748364937169 -2.814585891031 -3.299644957021 1.007825032230 H 5.745291093710 6.863119911177 -0.960038379551 1.007825032230 C 4.810126571885 4.921487702937 -0.963648722269 12.000000000000 H 7.339950605612 3.459409216221 1.487331975380 1.007825032230 H 3.051771392996 -6.226640002961 -0.628844612315 1.007825032230 Nuclear repulsion = 523.543472752338289 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661740 Total Blocks = 4779 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000093134403 0.000026030282 -0.000066823525 2 -0.000022319375 0.000001900662 0.000023763929 3 -0.000016587311 -0.000001725299 0.000006747797 4 0.000003893581 -0.000001505861 -0.000000394634 5 -0.000039406971 0.000000129519 -0.000008044969 6 0.000001191730 0.000001137626 -0.000000283217 7 -0.000139101661 0.000247888511 0.000562187505 8 -0.000173496928 -0.000087839213 0.000167297897 9 -0.000210599120 0.000041627616 -0.000146967619 10 -0.000049973506 0.000006811459 0.000021484792 11 -0.000361116663 0.000075555206 0.000984660057 12 -0.000061120507 -0.000026570851 0.000009541178 13 -0.000000287959 -0.000000319370 -0.000000007248 14 0.000000171847 -0.000000115857 0.000000071421 15 0.026520637824 0.009417825607 0.037798969755 16 0.002304156171 0.043008264392 0.000755020988 17 -0.002113748754 -0.003676945420 -0.013292950637 18 0.005373894150 -0.034030426087 0.023984059666 19 -0.051808440402 -0.015621388997 -0.048194741387 20 -0.008265670460 0.022457871316 -0.021404458362 21 -0.016202904622 0.034506535229 -0.015699343394 22 0.014350007994 -0.022658425133 0.013645339624 23 -0.029879767556 -0.003098145239 -0.028308489718 24 0.049190940048 0.016536156965 0.055315644166 25 0.008771304590 0.000430957170 0.002087348465 26 0.028486916611 0.010787429573 0.031076146478 27 -0.025159071566 -0.013310971157 -0.024646849222 28 -0.000561093563 -0.004244569984 -0.016731499324 29 0.012767030612 0.027630188571 -0.001605270945 30 -0.013756766039 -0.038844369300 0.007602988765 31 0.007065781368 0.001495892160 0.001261947063 32 -0.005923734694 -0.031114447549 -0.005174829912 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:00 2023 Module time: user time = 73.20 seconds = 1.22 minutes system time = 1.62 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2665.47 seconds = 44.42 minutes system time = 60.26 seconds = 1.00 minutes total time = 266 seconds = 4.43 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:23.73 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.238162387012 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.252741406342 -0.014579019330 -9.148472747943 -0.014579019330 -9.148472747943 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.50710018 0.88084007 0.75558742 6.000000 12.000000 -6.92391707 0.84540568 1.56082645 6.000000 12.000000 -7.64378378 -3.23697038 0.21410821 7.000000 14.003074 -8.67748449 -1.06330912 1.32620061 6.000000 12.000000 -5.24773569 -3.32156066 -0.60965489 1.000000 1.007825 -7.53412141 2.55755595 2.82017887 1.000000 1.007825 -1.24899662 2.67848093 -0.07315249 7.000000 14.003074 -2.60896553 2.51592387 1.33899239 7.000000 14.003074 -3.66195361 -1.26519421 -0.65592416 1.000000 1.007825 -3.24533098 4.32535862 1.75406427 1.000000 1.007825 -1.79865005 -1.68941561 -0.35846452 1.000000 1.007825 -4.42763337 -5.19356137 -1.36161192 1.000000 1.007825 -10.28932677 -0.55144239 0.42703515 1.000000 1.007825 -8.89836178 -4.95887764 0.12601942 7.000000 14.003074 2.03390799 -2.32611368 -1.39532009 6.000000 12.000000 3.52902447 -4.15888574 -0.21385010 1.000000 1.007825 1.30119337 1.42883860 -4.40327165 6.000000 12.000000 3.06056394 4.33721933 -2.67290434 6.000000 12.000000 2.99784680 0.13764943 -1.22961635 1.000000 1.007825 2.42898818 5.78084601 -4.15183474 6.000000 12.000000 5.27254900 -3.56292354 1.49574204 1.000000 1.007825 6.33945413 -5.10179363 2.56145633 7.000000 14.003074 5.73890871 -1.06188445 2.21963118 6.000000 12.000000 4.80465613 0.75542445 0.57317258 1.000000 1.007825 7.63608342 -0.78539648 2.62271435 7.000000 14.003074 1.74937510 2.04055944 -2.58349582 7.000000 14.003074 5.45769509 3.27012077 1.00234922 1.000000 1.007825 1.74836494 -2.81458589 -3.29964496 1.000000 1.007825 5.74529109 6.86311991 -0.96003838 6.000000 12.000000 4.81012657 4.92148770 -0.96364872 1.000000 1.007825 7.33995061 3.45940922 1.48733198 1.000000 1.007825 3.05177139 -6.22664000 -0.62884461 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.507100 -2.385055 Y(1) = 0.880840 0.466120 Z(1) = 0.755587 0.399840 X(2) = -6.923917 -3.663979 Y(2) = 0.845406 0.447369 Z(2) = 1.560826 0.825954 X(3) = -7.643784 -4.044916 Y(3) = -3.236970 -1.712931 Z(3) = 0.214108 0.113301 X(4) = -8.677484 -4.591927 Y(4) = -1.063309 -0.562679 Z(4) = 1.326201 0.701795 X(5) = -5.247736 -2.776982 Y(5) = -3.321561 -1.757694 Z(5) = -0.609655 -0.322615 X(6) = -7.534121 -3.986885 Y(6) = 2.557556 1.353400 Z(6) = 2.820179 1.492374 X(7) = -1.248997 -0.660941 Y(7) = 2.678481 1.417391 Z(7) = -0.073152 -0.038711 X(8) = -2.608966 -1.380605 Y(8) = 2.515924 1.331370 Z(8) = 1.338992 0.708564 X(9) = -3.661954 -1.937822 Y(9) = -1.265194 -0.669512 Z(9) = -0.655924 -0.347100 X(10) = -3.245331 -1.717355 Y(10) = 4.325359 2.288881 Z(10) = 1.754064 0.928211 X(11) = -1.798650 -0.951805 Y(11) = -1.689416 -0.894000 Z(11) = -0.358465 -0.189691 X(12) = -4.427633 -2.343003 Y(12) = -5.193561 -2.748314 Z(12) = -1.361612 -0.720534 X(13) = -10.289327 -5.444877 Y(13) = -0.551442 -0.291811 Z(13) = 0.427035 0.225977 X(14) = -8.898362 -4.708810 Y(14) = -4.958878 -2.624125 Z(14) = 0.126019 0.066687 X(15) = 2.033908 1.076298 Y(15) = -2.326114 -1.230926 Z(15) = -1.395320 -0.738372 X(16) = 3.529024 1.867479 Y(16) = -4.158886 -2.200788 Z(16) = -0.213850 -0.113165 X(17) = 1.301193 0.688562 Y(17) = 1.428839 0.756109 Z(17) = -4.403272 -2.330111 X(18) = 3.060564 1.619581 Y(18) = 4.337219 2.295158 Z(18) = -2.672904 -1.414440 X(19) = 2.997847 1.586392 Y(19) = 0.137649 0.072841 Z(19) = -1.229616 -0.650685 X(20) = 2.428988 1.285365 Y(20) = 5.780846 3.059092 Z(20) = -4.151835 -2.197056 X(21) = 5.272549 2.790113 Y(21) = -3.562924 -1.885418 Z(21) = 1.495742 0.791513 X(22) = 6.339454 3.354695 Y(22) = -5.101794 -2.699753 Z(22) = 2.561456 1.355464 X(23) = 5.738909 3.036900 Y(23) = -1.061884 -0.561925 Z(23) = 2.219631 1.174578 X(24) = 4.804656 2.542515 Y(24) = 0.755424 0.399753 Z(24) = 0.573173 0.303310 X(25) = 7.636083 4.040841 Y(25) = -0.785396 -0.415614 Z(25) = 2.622714 1.387881 X(26) = 1.749375 0.925729 Y(26) = 2.040559 1.079818 Z(26) = -2.583496 -1.367127 X(27) = 5.457695 2.888088 Y(27) = 3.270121 1.730473 Z(27) = 1.002349 0.530420 X(28) = 1.748365 0.925195 Y(28) = -2.814586 -1.489415 Z(28) = -3.299645 -1.746097 X(29) = 5.745291 3.040277 Y(29) = 6.863120 3.631807 Z(29) = -0.960038 -0.508030 X(30) = 4.810127 2.545409 Y(30) = 4.921488 2.604339 Z(30) = -0.963649 -0.509941 X(31) = 7.339951 3.884135 Y(31) = 3.459409 1.830641 Z(31) = 1.487332 0.787062 X(32) = 3.051771 1.614928 Y(32) = -6.226640 -3.294996 Z(32) = -0.628845 -0.332770 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.38505 -0.18640 0.01469 -2.37036 Y(1) 0.46612 -0.34166 -0.01521 0.45091 Z(1) 0.39984 -0.09675 -0.01043 0.38941 X(2) -3.66398 0.09036 -0.01600 -3.67998 Y(2) 0.44737 0.71746 0.05709 0.50446 Z(2) 0.82595 0.33167 0.03739 0.86334 X(3) -4.04492 -0.07650 -0.00491 -4.04983 Y(3) -1.71293 -0.28544 -0.02655 -1.73948 Z(3) 0.11330 -0.04062 -0.00316 0.11014 X(4) -4.59193 -0.17058 -0.00532 -4.59725 Y(4) -0.56268 -0.21077 -0.01237 -0.57505 Z(4) 0.70180 0.01134 0.00792 0.70971 X(5) -2.77698 -0.03843 0.00005 -2.77693 Y(5) -1.75769 -0.43404 -0.03427 -1.79197 Z(5) -0.32262 -0.11099 -0.01205 -0.33467 X(6) -3.98689 0.07094 0.00892 -3.97797 Y(6) 1.35340 -0.24372 -0.02725 1.32615 Z(6) 1.49237 -0.18262 -0.02333 1.46904 X(7) -0.66094 -0.09032 -0.01383 -0.67477 Y(7) 1.41739 -0.03488 -0.00051 1.41688 Z(7) -0.03871 0.04998 0.00108 -0.03763 X(8) -1.38061 0.17907 0.00212 -1.37849 Y(8) 1.33137 0.34236 0.01218 1.34355 Z(8) 0.70856 0.01994 0.00384 0.71241 X(9) -1.93782 0.21033 0.00489 -1.93293 Y(9) -0.66951 0.18251 0.01288 -0.65663 Z(9) -0.34710 -0.05964 -0.00973 -0.35683 X(10) -1.71736 0.03006 0.00205 -1.71530 Y(10) 2.28888 -0.12998 -0.01215 2.27673 Z(10) 0.92821 0.00140 -0.00005 0.92816 X(11) -0.95180 -0.00476 0.00067 -0.95114 Y(11) -0.89400 -0.00419 -0.00318 -0.89718 Z(11) -0.18969 0.00923 0.00435 -0.18534 X(12) -2.34300 -0.09768 -0.01202 -2.35502 Y(12) -2.74831 0.24334 0.02781 -2.72051 Z(12) -0.72053 0.09821 0.01312 -0.70742 X(13) -5.44488 -0.05759 -0.00418 -5.44906 Y(13) -0.29181 0.05072 0.00573 -0.28608 Z(13) 0.22598 -0.03610 -0.00705 0.21892 X(14) -4.70881 0.11222 0.01269 -4.69612 Y(14) -2.62413 0.14493 0.01540 -2.60873 Z(14) 0.06669 0.00979 -0.00012 0.06657 X(15) 1.07630 -0.22670 -0.01378 1.06252 Y(15) -1.23093 -0.08203 -0.00249 -1.23342 Z(15) -0.73837 -0.31551 -0.02157 -0.75994 X(16) 1.86748 -0.00488 -0.00144 1.86604 Y(16) -2.20079 -0.37016 -0.03097 -2.23176 Z(16) -0.11316 0.00527 -0.00086 -0.11402 X(17) 0.68856 0.01333 0.00339 0.69195 Y(17) 0.75611 0.02839 0.00181 0.75792 Z(17) -2.33011 0.10361 0.01066 -2.31946 X(18) 1.61958 -0.02838 -0.00239 1.61719 Y(18) 2.29516 0.30465 0.02423 2.31939 Z(18) -1.41444 -0.20317 -0.01797 -1.43241 X(19) 1.58639 0.45972 0.03094 1.61733 Y(19) 0.07284 0.12515 0.00624 0.07908 Z(19) -0.65068 0.40955 0.01741 -0.63328 X(20) 1.28537 0.06882 0.00840 1.29377 Y(20) 3.05909 -0.18686 -0.02021 3.03888 Z(20) -2.19706 0.17575 0.02029 -2.17677 X(21) 2.79011 0.12779 0.01148 2.80159 Y(21) -1.88542 -0.28263 -0.02162 -1.90703 Z(21) 0.79151 0.12786 0.01231 0.80383 X(22) 3.35469 -0.11909 -0.01424 3.34045 Y(22) -2.69975 0.18764 0.02088 -2.67888 Z(22) 1.35546 -0.11339 -0.01284 1.34263 X(23) 3.03690 0.24898 0.01191 3.04881 Y(23) -0.56193 0.03129 0.00282 -0.55910 Z(23) 1.17458 0.21695 0.01305 1.18763 X(24) 2.54251 -0.40410 -0.01679 2.52572 Y(24) 0.39975 -0.13607 -0.00882 0.39093 Z(24) 0.30331 -0.43840 -0.02824 0.27507 X(25) 4.04084 -0.07652 -0.00651 4.03433 Y(25) -0.41561 -0.00284 0.00014 -0.41547 Z(25) 1.38788 -0.01354 -0.00503 1.38285 X(26) 0.92573 -0.24614 -0.01305 0.91268 Y(26) 1.07982 -0.08529 -0.00799 1.07182 Z(26) -1.36713 -0.27069 -0.01497 -1.38210 X(27) 2.88809 0.21576 0.00909 2.89718 Y(27) 1.73047 0.10589 0.00543 1.73590 Z(27) 0.53042 0.18778 0.01124 0.54166 X(28) 0.92519 0.01009 0.00476 0.92995 Y(28) -1.48941 0.03340 0.00519 -1.48423 Z(28) -1.74610 0.12737 0.01326 -1.73284 X(29) 3.04028 -0.10520 -0.01279 3.02748 Y(29) 3.63181 -0.22847 -0.02545 3.60635 Z(29) -0.50803 0.01239 0.00121 -0.50682 X(30) 2.54541 0.10922 0.00988 2.55529 Y(30) 2.60434 0.31434 0.02558 2.62992 Z(30) -0.50994 -0.05191 -0.00262 -0.51257 X(31) 3.88413 -0.06194 -0.00466 3.87947 Y(31) 1.83064 -0.01101 -0.00328 1.82736 Z(31) 0.78706 -0.00732 -0.00296 0.78411 X(32) 1.61493 0.04856 0.00600 1.62093 Y(32) -3.29500 0.25793 0.02891 -3.26609 Z(32) -0.33277 0.04250 0.00583 -0.32694 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 3 -773.25274141 -3.54e-02 8.71e-02 2.39e-02 o 1.08e-01 2.92e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.3703617246 0.4509088851 0.3894116733 C -3.6799820075 0.5044576330 0.8633447099 C -4.0498252355 -1.7394804928 0.1101419346 N -4.5972495656 -0.5750477599 0.7097149681 C -2.7769272405 -1.7919657516 -0.3346655391 H -3.9779672003 1.3261514082 1.4690400167 H -0.6747740421 1.4168847845 -0.0376270433 N -1.3784886113 1.3435512954 0.7124078380 N -1.9329327388 -0.6566282872 -0.3568339225 H -1.7153012618 2.2767309666 0.9281581805 H -0.9511357422 -0.8971772575 -0.1853393742 H -2.3550208930 -2.7205054603 -0.7074151401 H -5.4490567221 -0.2860771410 0.2189232350 H -4.6961249859 -2.6087269128 0.0665677226 N 1.0625169572 -1.2334191074 -0.7599440726 C 1.8660356793 -2.2317581964 -0.1140198015 H 0.6919514277 0.7579233163 -2.3194554025 C 1.6171874187 2.3193858541 -1.4324106189 C 1.6173296918 0.0790814063 -0.6332758361 H 1.2937651626 3.0388796084 -2.1767650593 C 2.8015905416 -1.9070347980 0.8038259426 H 3.3404503771 -2.6788762359 1.3426255563 N 3.0488074314 -0.5591035485 1.1876294060 C 2.5257199709 0.3909308804 0.2750666584 H 4.0343295376 -0.4154726873 1.3828507151 N 0.9126835522 1.0718243295 -1.3821000432 N 2.8971825319 1.7359037350 0.5416603333 H 0.9299513964 -1.4842289489 -1.7328375707 H 3.0274824373 3.6063538960 -0.5068205685 C 2.5552872840 2.6299237379 -0.5125658279 H 3.8794718457 1.8273581353 0.7841064665 H 1.6209308671 -3.2660856167 -0.3269432729 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.370361724613 0.450908885090 0.389411673263 C -3.679982007495 0.504457633015 0.863344709944 C -4.049825235472 -1.739480492806 0.110141934644 N -4.597249565558 -0.575047759932 0.709714968107 C -2.776927240492 -1.791965751589 -0.334665539078 H -3.977967200276 1.326151408190 1.469040016674 H -0.674774042111 1.416884784489 -0.037627043288 N -1.378488611321 1.343551295393 0.712407837963 N -1.932932738847 -0.656628287181 -0.356833922539 H -1.715301261757 2.276730966611 0.928158180470 H -0.951135742234 -0.897177257538 -0.185339374204 H -2.355020893036 -2.720505460343 -0.707415140121 H -5.449056722117 -0.286077141006 0.218923235007 H -4.696124985877 -2.608726912812 0.066567722587 N 1.062516957191 -1.233419107422 -0.759944072615 C 1.866035679316 -2.231758196394 -0.114019801530 H 0.691951427714 0.757923316301 -2.319455402543 C 1.617187418674 2.319385854143 -1.432410618936 C 1.617329691779 0.079081406322 -0.633275836118 H 1.293765162607 3.038879608373 -2.176765059306 C 2.801590541639 -1.907034798000 0.803825942603 H 3.340450377102 -2.678876235934 1.342625556331 N 3.048807431435 -0.559103548531 1.187629405978 C 2.525719970895 0.390930880353 0.275066658428 H 4.034329537644 -0.415472687291 1.382850715094 N 0.912683552203 1.071824329541 -1.382100043214 N 2.897182531909 1.735903734985 0.541660333261 H 0.929951396436 -1.484228948891 -1.732837570672 H 3.027482437267 3.606353895960 -0.506820568503 C 2.555287284031 2.629923737904 -0.512565827861 H 3.879471845742 1.827358135341 0.784106466473 H 1.620930867069 -3.266085616735 -0.326943272853 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12269 B = 0.01667 C = 0.01478 [cm^-1] Rotational constants: A = 3678.21138 B = 499.82969 C = 443.09822 [MHz] Nuclear repulsion = 295.690326656143100 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295536 Total Blocks = 2217 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.675 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4786 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0176 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.913 [GiB]. Minimum eigenvalue in the overlap matrix is 1.5244659248E-03. Reciprocal condition number of the overlap matrix is 2.7292401227E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53981127587360 -3.20540e+02 0.00000e+00 @DF-RKS iter 1: -320.39804841073197 1.41763e-01 7.09156e-03 DIIS/ADIIS @DF-RKS iter 2: -320.20060849755055 1.97440e-01 8.63421e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84823570475629 -6.47627e-01 1.06142e-03 DIIS/ADIIS @DF-RKS iter 4: -320.85274570318097 -4.51000e-03 7.80768e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85809261960327 -5.34692e-03 1.84466e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85836454624803 -2.71927e-04 7.09327e-05 DIIS @DF-RKS iter 7: -320.85840469466200 -4.01484e-05 5.89235e-06 DIIS @DF-RKS iter 8: -320.85840484569837 -1.51036e-07 4.62494e-06 DIIS @DF-RKS iter 9: -320.85840501879966 -1.73101e-07 8.58393e-07 DIIS @DF-RKS iter 10: -320.85840502409235 -5.29269e-09 3.29722e-07 DIIS @DF-RKS iter 11: -320.85840502501202 -9.19670e-10 8.17704e-08 DIIS @DF-RKS iter 12: -320.85840502507176 -5.97424e-11 2.39751e-08 DIIS @DF-RKS iter 13: -320.85840502507602 -4.26326e-12 9.40808e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999963790 ; deviation = -3.621e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339258 2A -14.337751 3A -14.317944 4A -10.239477 5A -10.199211 6A -10.194122 7A -10.174501 8A -0.963631 9A -0.903782 10A -0.875370 11A -0.731775 12A -0.673623 13A -0.617037 14A -0.538530 15A -0.517651 16A -0.510038 17A -0.473232 18A -0.446025 19A -0.426608 20A -0.399220 21A -0.385159 22A -0.367324 23A -0.316293 24A -0.280686 25A -0.217798 26A -0.134707 Virtual: 27A 0.022923 28A 0.047359 29A 0.063409 30A 0.086397 31A 0.102018 32A 0.111011 33A 0.115714 34A 0.144289 35A 0.147484 36A 0.212934 37A 0.254856 38A 0.269807 39A 0.317760 40A 0.346939 41A 0.409911 42A 0.422971 43A 0.441276 44A 0.472653 45A 0.489018 46A 0.492342 47A 0.521074 48A 0.535122 49A 0.540584 50A 0.569672 51A 0.588446 52A 0.598862 53A 0.599906 54A 0.616911 55A 0.626842 56A 0.657140 57A 0.666383 58A 0.693452 59A 0.707280 60A 0.761182 61A 0.774015 62A 0.795348 63A 0.824279 64A 0.831336 65A 0.849131 66A 0.878323 67A 0.893062 68A 0.909533 69A 0.962365 70A 0.978785 71A 1.007724 72A 1.028212 73A 1.033222 74A 1.055852 75A 1.069851 76A 1.132658 77A 1.158371 78A 1.243190 79A 1.293193 80A 1.328800 81A 1.357800 82A 1.401186 83A 1.436413 84A 1.450183 85A 1.465391 86A 1.493920 87A 1.530298 88A 1.549914 89A 1.569115 90A 1.586228 91A 1.610670 92A 1.630850 93A 1.662189 94A 1.672666 95A 1.704880 96A 1.730434 97A 1.746317 98A 1.761114 99A 1.798993 100A 1.811846 101A 1.825355 102A 1.869799 103A 1.927687 104A 1.934077 105A 1.966141 106A 1.996416 107A 2.016358 108A 2.025467 109A 2.050610 110A 2.077762 111A 2.089238 112A 2.140970 113A 2.169721 114A 2.232741 115A 2.319509 116A 2.370338 117A 2.416790 118A 2.433206 119A 2.507721 120A 2.542193 121A 2.571445 122A 2.591479 123A 2.611111 124A 2.643190 125A 2.697181 126A 2.718229 127A 2.775856 128A 2.832434 129A 2.848427 130A 2.918268 131A 2.977749 132A 3.167056 133A 3.401482 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85840502507602 => Energetics <= Nuclear Repulsion Energy = 295.6903266561430996 One-Electron Energy = -1019.6861681692103048 Two-Electron Energy = 439.6513263175357338 DFT Exchange-Correlation Energy = -36.5063631795445360 Empirical Dispersion Energy = -0.0075266500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8584050250760242 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.6040114 -288.0748669 0.5291446 Dipole Y : 30.9889481 -30.5494472 0.4395009 Dipole Z : -29.4989708 29.0615812 -0.4373896 Magnitude : 0.8151470 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:04 2023 Module time: user time = 40.21 seconds = 0.67 minutes system time = 0.49 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2710.32 seconds = 45.17 minutes system time = 60.91 seconds = 1.02 minutes total time = 270 seconds = 4.50 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Nuclear repulsion = 295.690326656143100 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295536 Total Blocks = 2217 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.060632516492 0.012308542068 -0.017585392872 2 -0.052294760062 0.009412954467 0.023839039473 3 -0.014525728979 -0.007311017522 0.000282591295 4 0.010530490748 0.005180107353 0.002170496479 5 0.017486115430 0.002648502481 -0.003815436039 6 0.007972647240 -0.015165709599 -0.010865881481 7 0.006676445950 -0.001583675704 -0.004654366966 8 -0.025752362682 -0.012344598251 0.005106377759 9 -0.016899347105 0.004279520198 0.009879484215 10 0.001829280694 -0.000895615033 -0.002424835603 11 0.004313518183 -0.002094950627 -0.002909153507 12 -0.002576687468 0.001506831248 0.001691094392 13 -0.000132334865 0.000026228757 -0.000754337326 14 0.002735552971 0.004035254033 0.000050938493 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:05 2023 Module time: user time = 13.53 seconds = 0.23 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 2724.25 seconds = 45.40 minutes system time = 61.20 seconds = 1.02 minutes total time = 271 seconds = 4.52 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:05.06 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03474 B = 0.02125 C = 0.01536 [cm^-1] Rotational constants: A = 1041.41119 B = 637.07196 C = 460.35051 [MHz] Nuclear repulsion = 520.730045546550173 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375821 Total Blocks = 2773 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 4.168 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4268 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.6173 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.420 [GiB]. Minimum eigenvalue in the overlap matrix is 9.1239783054E-04. Reciprocal condition number of the overlap matrix is 1.6195192286E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.25210059848092 -4.52252e+02 0.00000e+00 @DF-RKS iter 1: -451.88289333734144 3.69207e-01 5.50135e-03 DIIS/ADIIS @DF-RKS iter 2: -451.70618038012037 1.76713e-01 6.58589e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39790128610605 -6.91721e-01 6.54073e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40320367752327 -5.30239e-03 2.97826e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40454519691309 -1.34152e-03 7.32832e-05 DIIS @DF-RKS iter 6: -452.40460492810121 -5.97312e-05 3.65763e-05 DIIS @DF-RKS iter 7: -452.40462664193143 -2.17138e-05 9.65583e-06 DIIS @DF-RKS iter 8: -452.40462813921135 -1.49728e-06 3.23975e-06 DIIS @DF-RKS iter 9: -452.40462830513968 -1.65928e-07 6.25036e-07 DIIS @DF-RKS iter 10: -452.40462831137137 -6.23169e-09 2.30640e-07 DIIS @DF-RKS iter 11: -452.40462831207327 -7.01903e-10 1.42787e-07 DIIS @DF-RKS iter 12: -452.40462831241325 -3.39980e-10 3.14822e-08 DIIS @DF-RKS iter 13: -452.40462831242417 -1.09139e-11 2.08635e-08 DIIS @DF-RKS iter 14: -452.40462831243030 -6.13909e-12 4.66064e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999725776 ; deviation = -2.742e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339041 2A -14.338168 3A -14.336137 4A -14.335492 5A -10.223688 6A -10.221049 7A -10.205872 8A -10.204622 9A -10.204166 10A -10.203578 11A -0.979431 12A -0.925173 13A -0.920006 14A -0.870733 15A -0.758403 16A -0.703488 17A -0.694258 18A -0.633731 19A -0.560117 20A -0.548754 21A -0.522691 22A -0.511155 23A -0.480872 24A -0.475738 25A -0.446095 26A -0.438280 27A -0.423261 28A -0.407288 29A -0.363539 30A -0.361881 31A -0.350052 32A -0.340038 33A -0.288237 34A -0.260336 35A -0.177594 36A -0.130236 Virtual: 37A 0.009132 38A 0.042996 39A 0.053630 40A 0.055420 41A 0.065795 42A 0.096052 43A 0.107087 44A 0.121099 45A 0.125080 46A 0.129042 47A 0.162641 48A 0.179922 49A 0.220292 50A 0.232966 51A 0.239133 52A 0.293018 53A 0.298067 54A 0.333965 55A 0.370544 56A 0.400456 57A 0.421853 58A 0.438124 59A 0.463866 60A 0.465042 61A 0.465711 62A 0.479165 63A 0.490691 64A 0.494241 65A 0.508814 66A 0.539659 67A 0.551051 68A 0.560465 69A 0.565862 70A 0.577237 71A 0.581779 72A 0.586840 73A 0.603062 74A 0.631315 75A 0.640979 76A 0.646789 77A 0.659326 78A 0.675735 79A 0.679579 80A 0.694560 81A 0.730213 82A 0.738672 83A 0.761374 84A 0.766134 85A 0.771285 86A 0.825727 87A 0.840883 88A 0.848195 89A 0.889005 90A 0.889713 91A 0.934585 92A 0.941615 93A 0.973435 94A 0.989541 95A 1.005323 96A 1.011678 97A 1.030924 98A 1.032263 99A 1.047548 100A 1.056137 101A 1.065151 102A 1.081724 103A 1.128095 104A 1.147667 105A 1.173214 106A 1.258214 107A 1.274467 108A 1.323615 109A 1.332710 110A 1.346858 111A 1.406580 112A 1.413060 113A 1.418963 114A 1.428899 115A 1.455554 116A 1.494286 117A 1.506222 118A 1.540935 119A 1.561650 120A 1.574477 121A 1.580693 122A 1.582223 123A 1.617580 124A 1.629730 125A 1.631371 126A 1.631670 127A 1.641956 128A 1.657508 129A 1.686485 130A 1.699576 131A 1.714298 132A 1.736392 133A 1.770247 134A 1.780855 135A 1.826860 136A 1.841019 137A 1.847979 138A 1.849892 139A 1.918118 140A 1.934560 141A 1.945789 142A 1.960351 143A 1.977885 144A 1.980970 145A 1.995694 146A 2.050167 147A 2.063354 148A 2.078491 149A 2.094038 150A 2.125992 151A 2.129863 152A 2.183350 153A 2.214526 154A 2.230752 155A 2.268648 156A 2.356734 157A 2.374590 158A 2.377768 159A 2.419406 160A 2.430118 161A 2.443630 162A 2.459796 163A 2.530554 164A 2.545242 165A 2.552022 166A 2.602675 167A 2.623498 168A 2.628581 169A 2.691331 170A 2.711182 171A 2.724187 172A 2.755618 173A 2.868527 174A 2.912325 175A 2.916955 176A 2.919469 177A 2.962962 178A 3.012973 179A 3.376953 180A 3.393883 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40462831243030 => Energetics <= Nuclear Repulsion Energy = 520.7300455465501727 One-Electron Energy = -1645.0697376346472538 Two-Electron Energy = 723.1689056555258048 DFT Exchange-Correlation Energy = -51.2219449698590523 Empirical Dispersion Energy = -0.0118969100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4046283124303613 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.5611889 287.5512528 0.9900639 Dipole Y : -30.7550584 30.5671943 -0.1878641 Dipole Z : 29.6446521 -30.4676701 -0.8230180 Magnitude : 1.3011065 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:11 2023 Module time: user time = 62.46 seconds = 1.04 minutes system time = 0.79 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 2787.69 seconds = 46.46 minutes system time = 62.03 seconds = 1.03 minutes total time = 277 seconds = 4.62 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:11 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 520.730045546550173 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375821 Total Blocks = 2773 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005218405499 0.007183148849 -0.009199328113 2 -0.006414814334 -0.012541791441 -0.009290897057 3 0.001044099028 0.005121142748 0.006825047371 4 -0.006807047653 0.004119599949 -0.014466007726 5 0.020187812776 0.006458312880 0.016198732030 6 0.001436575137 -0.001287244353 0.002822190418 7 0.012753293057 0.000675427103 0.010515936256 8 -0.002455581090 0.001260592828 -0.002968580050 9 0.000874459759 0.009455281753 -0.004970730047 10 -0.013622754727 -0.004708171381 -0.011075128278 11 -0.006456186749 -0.002940976319 0.000208208497 12 -0.003619983396 -0.011831441884 -0.002152398722 13 0.001111932078 -0.009639101756 0.000126689793 14 0.001430529916 0.000229999423 0.009434627371 15 -0.002154820156 -0.002695976534 -0.001701761372 16 0.011883236019 0.005741337638 0.009406611324 17 -0.005386431342 0.002060094804 -0.001314127644 18 0.001413050093 0.003334180194 0.001602683286 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:14 2023 Module time: user time = 23.09 seconds = 0.38 minutes system time = 0.48 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 2811.31 seconds = 46.86 minutes system time = 62.53 seconds = 1.04 minutes total time = 280 seconds = 4.67 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:08.21 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233, 2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:14 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02685 B = 0.00913 C = 0.00769 [cm^-1] Rotational constants: A = 804.81591 B = 273.84041 C = 230.55918 [MHz] Nuclear repulsion = 1193.615318943788225 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.466 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6429 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.121 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8210093250E-04. Reciprocal condition number of the overlap matrix is 1.5403565724E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.87690098674034 -7.72877e+02 0.00000e+00 @DF-RKS iter 1: -772.33369676143536 5.43204e-01 4.31168e-03 DIIS/ADIIS @DF-RKS iter 2: -771.47886752987324 8.54829e-01 5.69149e-03 DIIS/ADIIS @DF-RKS iter 3: -773.19536202585175 -1.71649e+00 1.26714e-03 DIIS/ADIIS @DF-RKS iter 4: -773.26314216532001 -6.77801e-02 6.45313e-04 DIIS/ADIIS @DF-RKS iter 5: -773.27873607581466 -1.55939e-02 3.33311e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28424528942355 -5.50921e-03 8.64414e-05 DIIS @DF-RKS iter 7: -773.28458088368325 -3.35594e-04 2.27306e-05 DIIS @DF-RKS iter 8: -773.28459968925904 -1.88056e-05 1.00461e-05 DIIS @DF-RKS iter 9: -773.28460380968181 -4.12042e-06 4.46902e-06 DIIS @DF-RKS iter 10: -773.28460479510090 -9.85419e-07 1.00927e-06 DIIS @DF-RKS iter 11: -773.28460484032371 -4.52228e-08 3.77144e-07 DIIS @DF-RKS iter 12: -773.28460484643517 -6.11146e-09 1.34344e-07 DIIS @DF-RKS iter 13: -773.28460484727407 -8.38895e-10 3.34249e-08 DIIS @DF-RKS iter 14: -773.28460484732557 -5.15001e-11 1.36563e-08 DIIS @DF-RKS iter 15: -773.28460484733444 -8.86757e-12 3.81721e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000407145 ; deviation = 4.071e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359520 2A -14.359491 3A -14.356709 4A -14.355986 5A -14.303801 6A -14.301131 7A -14.296291 8A -10.244500 9A -10.239202 10A -10.223072 11A -10.221879 12A -10.220539 13A -10.218917 14A -10.212158 15A -10.178237 16A -10.173193 17A -10.146832 18A -0.999188 19A -0.945748 20A -0.939282 21A -0.933216 22A -0.890790 23A -0.877434 24A -0.845552 25A -0.776049 26A -0.720567 27A -0.713059 28A -0.707803 29A -0.652535 30A -0.647049 31A -0.591108 32A -0.578354 33A -0.565848 34A -0.540850 35A -0.530095 36A -0.511274 37A -0.500632 38A -0.494999 39A -0.488892 40A -0.485078 41A -0.464637 42A -0.455626 43A -0.448737 44A -0.439674 45A -0.424905 46A -0.417248 47A -0.403359 48A -0.384550 49A -0.379696 50A -0.377404 51A -0.367226 52A -0.357166 53A -0.352502 54A -0.344070 55A -0.309305 56A -0.289548 57A -0.277616 58A -0.255604 59A -0.197702 60A -0.191747 61A -0.151948 62A -0.109595 Virtual: 63A -0.008515 64A 0.029002 65A 0.037494 66A 0.040512 67A 0.045976 68A 0.050671 69A 0.083675 70A 0.085166 71A 0.090851 72A 0.099270 73A 0.103563 74A 0.107986 75A 0.114035 76A 0.123295 77A 0.128593 78A 0.149791 79A 0.150868 80A 0.155864 81A 0.166630 82A 0.183647 83A 0.197062 84A 0.203191 85A 0.215916 86A 0.222777 87A 0.246612 88A 0.274182 89A 0.280793 90A 0.285224 91A 0.292556 92A 0.318891 93A 0.342532 94A 0.356643 95A 0.370295 96A 0.383879 97A 0.403559 98A 0.421660 99A 0.429150 100A 0.437590 101A 0.442344 102A 0.447979 103A 0.450904 104A 0.459023 105A 0.467183 106A 0.475285 107A 0.481897 108A 0.495181 109A 0.506687 110A 0.509726 111A 0.520167 112A 0.523537 113A 0.536789 114A 0.543803 115A 0.548182 116A 0.556383 117A 0.558571 118A 0.563842 119A 0.571218 120A 0.583686 121A 0.587521 122A 0.594204 123A 0.602515 124A 0.610867 125A 0.614525 126A 0.625820 127A 0.632187 128A 0.641685 129A 0.647407 130A 0.651066 131A 0.655883 132A 0.660305 133A 0.666102 134A 0.668504 135A 0.688185 136A 0.701391 137A 0.713095 138A 0.718184 139A 0.731103 140A 0.740970 141A 0.748051 142A 0.756468 143A 0.766023 144A 0.782105 145A 0.786369 146A 0.806207 147A 0.825676 148A 0.829077 149A 0.852070 150A 0.865370 151A 0.876923 152A 0.881207 153A 0.884534 154A 0.901879 155A 0.906895 156A 0.920715 157A 0.931252 158A 0.943058 159A 0.961096 160A 0.967690 161A 0.982737 162A 0.987123 163A 0.994301 164A 0.997499 165A 1.007172 166A 1.018029 167A 1.029651 168A 1.030078 169A 1.039060 170A 1.039586 171A 1.048607 172A 1.061363 173A 1.070657 174A 1.075750 175A 1.093365 176A 1.097914 177A 1.114727 178A 1.130130 179A 1.139736 180A 1.157821 181A 1.169245 182A 1.187995 183A 1.257901 184A 1.264868 185A 1.297876 186A 1.309434 187A 1.317837 188A 1.332075 189A 1.337700 190A 1.372071 191A 1.386586 192A 1.391992 193A 1.408340 194A 1.418674 195A 1.421745 196A 1.437206 197A 1.449872 198A 1.469087 199A 1.473185 200A 1.482703 201A 1.491851 202A 1.499735 203A 1.520003 204A 1.540207 205A 1.548544 206A 1.555790 207A 1.558146 208A 1.563162 209A 1.573556 210A 1.576712 211A 1.598242 212A 1.606006 213A 1.611566 214A 1.615171 215A 1.618868 216A 1.626238 217A 1.635447 218A 1.639778 219A 1.654083 220A 1.666236 221A 1.687023 222A 1.692506 223A 1.700167 224A 1.705845 225A 1.721517 226A 1.723067 227A 1.736146 228A 1.750933 229A 1.768300 230A 1.770719 231A 1.792584 232A 1.805305 233A 1.820245 234A 1.823873 235A 1.830803 236A 1.834282 237A 1.852955 238A 1.857922 239A 1.882266 240A 1.908675 241A 1.914706 242A 1.919574 243A 1.933960 244A 1.943572 245A 1.953097 246A 1.962713 247A 1.972442 248A 1.982745 249A 1.993605 250A 2.004318 251A 2.032749 252A 2.035302 253A 2.061792 254A 2.066928 255A 2.076151 256A 2.083271 257A 2.103555 258A 2.107260 259A 2.109411 260A 2.121783 261A 2.136706 262A 2.148320 263A 2.169122 264A 2.199840 265A 2.215360 266A 2.240160 267A 2.251642 268A 2.275495 269A 2.297176 270A 2.344583 271A 2.349439 272A 2.358210 273A 2.368186 274A 2.398558 275A 2.409502 276A 2.418163 277A 2.426261 278A 2.442101 279A 2.450919 280A 2.463921 281A 2.526167 282A 2.533048 283A 2.549391 284A 2.558553 285A 2.579004 286A 2.598486 287A 2.603762 288A 2.608818 289A 2.615836 290A 2.640649 291A 2.649967 292A 2.672957 293A 2.690534 294A 2.703871 295A 2.715113 296A 2.733472 297A 2.747940 298A 2.756922 299A 2.835911 300A 2.858226 301A 2.881689 302A 2.891059 303A 2.906012 304A 2.916396 305A 2.927782 306A 2.958125 307A 2.974753 308A 3.001766 309A 3.023645 310A 3.214745 311A 3.360321 312A 3.377030 313A 3.432857 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28460484733444 => Energetics <= Nuclear Repulsion Energy = 1193.6153189437882247 One-Electron Energy = -3419.2011593459055803 Two-Electron Energy = 1540.0690229578819981 DFT Exchange-Correlation Energy = -87.7402458330992232 Empirical Dispersion Energy = -0.0275415700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2846048473346627 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.9959391 -0.5236141 2.4723250 Dipole Y : 0.3058941 0.0177472 0.3236413 Dipole Z : 0.1165359 -1.4060889 -1.2895530 Magnitude : 2.8071483 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:32 2023 Module time: user time = 193.70 seconds = 3.23 minutes system time = 4.78 seconds = 0.08 minutes total time = 18 seconds = 0.30 minutes Total time: user time = 3006.05 seconds = 50.10 minutes system time = 67.34 seconds = 1.12 minutes total time = 298 seconds = 4.97 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:32 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 1193.615318943788225 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.057163986012 0.009967799510 -0.017907744187 2 -0.051735800704 0.007450067328 0.023571338513 3 -0.013295877702 -0.006136922043 0.000517448548 4 0.012332973555 0.006735326539 0.001541129029 5 0.015905562988 -0.002264747790 -0.004077643878 6 0.007890930968 -0.014818431707 -0.011702802390 7 0.002969291379 0.001172081297 -0.002164369038 8 -0.020753816753 -0.012355898793 0.005260669251 9 -0.012593600241 0.005809351751 0.007669992531 10 0.002741294814 -0.000091404745 -0.003320019186 11 0.000225989631 -0.001596622652 0.000286577149 12 -0.003080214124 0.002089608855 0.001473376113 13 0.000062944753 0.000213716196 0.000250535376 14 0.003149254722 0.004355622955 -0.000137898246 15 -0.003703056266 0.006071099215 -0.009426011499 16 -0.008949891107 -0.009359324423 -0.011664543421 17 0.002807989084 0.005177163429 0.006359349808 18 -0.009778966641 0.000187914563 -0.013748302242 19 0.014717172784 0.006485132337 0.016401960725 20 0.001561244457 -0.000957687409 0.002726180728 21 0.013846895550 -0.000625726552 0.010685089980 22 -0.002450052965 0.001125878058 -0.002650115583 23 0.001280949292 0.009163995105 -0.001062681557 24 -0.014008601421 -0.005177873897 -0.014556349055 25 -0.005819288119 -0.003052883330 -0.000614222338 26 -0.001588197822 -0.011059405598 -0.003101016053 27 0.001450025820 -0.007877784326 0.003692412684 28 0.002169093778 0.000135452611 0.009674672150 29 -0.002178537461 -0.002504644446 -0.001553053760 30 0.012778412734 0.007070740547 0.008187702297 31 -0.004754169429 0.001723937263 -0.002171097610 32 0.001620113877 0.002901380806 0.001585143432 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:40 2023 Module time: user time = 76.28 seconds = 1.27 minutes system time = 1.98 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3082.69 seconds = 51.38 minutes system time = 69.33 seconds = 1.16 minutes total time = 306 seconds = 5.10 minutes Psi4 stopped on: Monday, 04 September 2023 02:36PM Psi4 wall time for execution: 0:00:26.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233, 2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:41 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Gh(N) 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 Gh(C) 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 Gh(H) 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 Gh(C) 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 Gh(C) 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 Gh(H) 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 Gh(C) 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 Gh(H) 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 Gh(N) 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 Gh(C) 4.772919014591 0.738752297850 0.519800650673 12.000000000000 Gh(H) 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 Gh(N) 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 Gh(N) 5.474881520769 3.280382639281 1.023589682888 14.003074004430 Gh(H) 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 Gh(H) 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 Gh(C) 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 Gh(H) 7.331139299876 3.453206408922 1.481746474834 1.007825032230 Gh(H) 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02685 B = 0.00913 C = 0.00769 [cm^-1] Rotational constants: A = 804.81591 B = 273.84041 C = 230.55918 [MHz] Nuclear repulsion = 295.690326656143100 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.466 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6429 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.121 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8210093250E-04. Reciprocal condition number of the overlap matrix is 1.5403565724E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53984019775368 -3.20540e+02 0.00000e+00 @DF-RKS iter 1: -320.39917370315538 1.40666e-01 3.01314e-03 DIIS/ADIIS @DF-RKS iter 2: -319.21056814831343 1.18861e+00 4.76401e-03 DIIS/ADIIS @DF-RKS iter 3: -320.76219599524029 -1.55163e+00 1.31732e-03 DIIS/ADIIS @DF-RKS iter 4: -320.84838142450536 -8.61854e-02 4.70216e-04 DIIS/ADIIS @DF-RKS iter 5: -320.85508103382926 -6.69961e-03 2.94064e-04 DIIS/ADIIS @DF-RKS iter 6: -320.85936448622169 -4.28345e-03 9.93711e-05 DIIS @DF-RKS iter 7: -320.85983462503111 -4.70139e-04 1.91133e-05 DIIS @DF-RKS iter 8: -320.85984611745835 -1.14924e-05 1.10915e-05 DIIS @DF-RKS iter 9: -320.85985149505143 -5.37759e-06 1.97043e-06 DIIS @DF-RKS iter 10: -320.85985163364273 -1.38591e-07 9.15345e-07 DIIS @DF-RKS iter 11: -320.85985167395381 -4.03111e-08 1.82571e-07 DIIS @DF-RKS iter 12: -320.85985167556692 -1.61310e-09 4.59420e-08 DIIS @DF-RKS iter 13: -320.85985167568310 -1.16188e-10 1.44747e-08 DIIS @DF-RKS iter 14: -320.85985167569333 -1.02318e-11 4.75262e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000412636 ; deviation = 4.126e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.340137 2A -14.339023 3A -14.318742 4A -10.240173 5A -10.199830 6A -10.194749 7A -10.175482 8A -0.964353 9A -0.904480 10A -0.876094 11A -0.732446 12A -0.674305 13A -0.617732 14A -0.539160 15A -0.518249 16A -0.510640 17A -0.473940 18A -0.446636 19A -0.427293 20A -0.399861 21A -0.385935 22A -0.368030 23A -0.316984 24A -0.281492 25A -0.218523 26A -0.135679 Virtual: 27A 0.011021 28A 0.021903 29A 0.047585 30A 0.073102 31A 0.085466 32A 0.092150 33A 0.103055 34A 0.108135 35A 0.122896 36A 0.131817 37A 0.140263 38A 0.143797 39A 0.154851 40A 0.167717 41A 0.200187 42A 0.212051 43A 0.218779 44A 0.228646 45A 0.252496 46A 0.260221 47A 0.271972 48A 0.283999 49A 0.289800 50A 0.317318 51A 0.330614 52A 0.336390 53A 0.341526 54A 0.348513 55A 0.397967 56A 0.403500 57A 0.409271 58A 0.414969 59A 0.423507 60A 0.439785 61A 0.445425 62A 0.461450 63A 0.464930 64A 0.472024 65A 0.485563 66A 0.496443 67A 0.499941 68A 0.508824 69A 0.524928 70A 0.531113 71A 0.534788 72A 0.547012 73A 0.548794 74A 0.563409 75A 0.575331 76A 0.594073 77A 0.599020 78A 0.606467 79A 0.613747 80A 0.624003 81A 0.632702 82A 0.642446 83A 0.650909 84A 0.678581 85A 0.685476 86A 0.695979 87A 0.705896 88A 0.711560 89A 0.714783 90A 0.732139 91A 0.733769 92A 0.752535 93A 0.756792 94A 0.771011 95A 0.777355 96A 0.792208 97A 0.800445 98A 0.815623 99A 0.825484 100A 0.841303 101A 0.845991 102A 0.862246 103A 0.864341 104A 0.887216 105A 0.911381 106A 0.918338 107A 0.924486 108A 0.931900 109A 0.967819 110A 0.974221 111A 0.981853 112A 0.987999 113A 1.009630 114A 1.015586 115A 1.022008 116A 1.033972 117A 1.043211 118A 1.049492 119A 1.070099 120A 1.071761 121A 1.084505 122A 1.132309 123A 1.147321 124A 1.163460 125A 1.199181 126A 1.264065 127A 1.300323 128A 1.345336 129A 1.361267 130A 1.389073 131A 1.399678 132A 1.412038 133A 1.433238 134A 1.439234 135A 1.450909 136A 1.469006 137A 1.499775 138A 1.529356 139A 1.550958 140A 1.577411 141A 1.582081 142A 1.591264 143A 1.616454 144A 1.634667 145A 1.637256 146A 1.648457 147A 1.653868 148A 1.672302 149A 1.682134 150A 1.703405 151A 1.707775 152A 1.715267 153A 1.728824 154A 1.738258 155A 1.747382 156A 1.754950 157A 1.757612 158A 1.770831 159A 1.771785 160A 1.789823 161A 1.806132 162A 1.814062 163A 1.823021 164A 1.827252 165A 1.845633 166A 1.860455 167A 1.881044 168A 1.904220 169A 1.919244 170A 1.931415 171A 1.934555 172A 1.948218 173A 1.957710 174A 1.964136 175A 1.971623 176A 1.985685 177A 1.991635 178A 2.002311 179A 2.016849 180A 2.022488 181A 2.032744 182A 2.042381 183A 2.049603 184A 2.057955 185A 2.066151 186A 2.075997 187A 2.079959 188A 2.088667 189A 2.092678 190A 2.098273 191A 2.116911 192A 2.121037 193A 2.138959 194A 2.159222 195A 2.187978 196A 2.195189 197A 2.205902 198A 2.213435 199A 2.228235 200A 2.243980 201A 2.249748 202A 2.258524 203A 2.268379 204A 2.311485 205A 2.320123 206A 2.339081 207A 2.346703 208A 2.359200 209A 2.370203 210A 2.377891 211A 2.391649 212A 2.405965 213A 2.417381 214A 2.429232 215A 2.437730 216A 2.448248 217A 2.455904 218A 2.494625 219A 2.498850 220A 2.512037 221A 2.522872 222A 2.536812 223A 2.564943 224A 2.569367 225A 2.575519 226A 2.590719 227A 2.601147 228A 2.620050 229A 2.638492 230A 2.656685 231A 2.671357 232A 2.691472 233A 2.699123 234A 2.703759 235A 2.714918 236A 2.731219 237A 2.752357 238A 2.762247 239A 2.769479 240A 2.788813 241A 2.818667 242A 2.833690 243A 2.859114 244A 2.881217 245A 2.910221 246A 2.916615 247A 2.929980 248A 2.958087 249A 2.966811 250A 2.989320 251A 3.011702 252A 3.054424 253A 3.082294 254A 3.127093 255A 3.130015 256A 3.178728 257A 3.200179 258A 3.203814 259A 3.214686 260A 3.230661 261A 3.262439 262A 3.369288 263A 3.403453 264A 3.423768 265A 3.514908 266A 3.574240 267A 3.664361 268A 3.680653 269A 3.687906 270A 3.717375 271A 3.743692 272A 3.757496 273A 3.793999 274A 3.800420 275A 3.886763 276A 3.925735 277A 3.967639 278A 4.047543 279A 4.060021 280A 4.159561 281A 4.238838 282A 4.248978 283A 4.332736 284A 4.445174 285A 4.448342 286A 4.516828 287A 4.622132 288A 4.632586 289A 4.719184 290A 4.777570 291A 4.781039 292A 4.793615 293A 5.141383 294A 5.220029 295A 5.453720 296A 5.479469 297A 5.503230 298A 5.721789 299A 5.783447 300A 5.799292 301A 5.837858 302A 5.923722 303A 6.008376 304A 18.104357 305A 18.134946 306A 18.201997 307A 18.608961 308A 18.678302 309A 18.757476 310A 25.225309 311A 25.262714 312A 25.309438 313A 25.349416 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.85985167569333 => Energetics <= Nuclear Repulsion Energy = 295.6903266561430996 One-Electron Energy = -1019.6521853803949398 Two-Electron Energy = 439.6136449161037945 DFT Exchange-Correlation Energy = -36.5041112175452298 Empirical Dispersion Energy = -0.0075266500000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8598516756933350 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.5639299 -288.0748669 0.4890630 Dipole Y : 30.9865495 -30.5494472 0.4371024 Dipole Z : -29.4818890 29.0615812 -0.4203078 Magnitude : 0.7790378 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:36:56 2023 Module time: user time = 163.55 seconds = 2.73 minutes system time = 2.99 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3247.35 seconds = 54.12 minutes system time = 72.35 seconds = 1.21 minutes total time = 322 seconds = 5.37 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:36:56 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.479334477786 0.852094300356 0.735881412523 12.000000000000 C -6.954158140779 0.953286768295 1.631485053657 12.000000000000 C -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 N -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 C -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 H -7.517268544576 2.506062962369 2.776083298851 1.007825032230 H -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 N -2.604965942459 2.538943983797 1.346255703380 14.003074004430 N -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 H -3.241449607374 4.302397988244 1.753964762192 1.007825032230 H -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 H -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 H -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 H -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 Gh(N) 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 Gh(C) 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 Gh(H) 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 Gh(C) 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 Gh(C) 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 Gh(H) 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 Gh(C) 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 Gh(H) 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 Gh(N) 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 Gh(C) 4.772919014591 0.738752297850 0.519800650673 12.000000000000 Gh(H) 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 Gh(N) 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 Gh(N) 5.474881520769 3.280382639281 1.023589682888 14.003074004430 Gh(H) 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 Gh(H) 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 Gh(C) 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 Gh(H) 7.331139299876 3.453206408922 1.481746474834 1.007825032230 Gh(H) 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 295.690326656143100 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.060760019587 0.012106718303 -0.017473117607 2 -0.052310164431 0.009575642594 0.023911019824 3 -0.014562471152 -0.007319925232 0.000285231964 4 0.010358141656 0.005072838387 0.002238087294 5 0.017617191984 0.002753256068 -0.003655251966 6 0.007981842891 -0.015166138396 -0.010868059051 7 0.006583349748 -0.001584031591 -0.004429405285 8 -0.026075390105 -0.012223605450 0.005197320569 9 -0.017792936861 0.004329480783 0.010235301483 10 0.001720441459 -0.000925845147 -0.002528387517 11 0.004294761998 -0.002009563538 -0.003433506044 12 -0.002589100300 0.001479351098 0.001696793546 13 -0.000107461963 0.000015046298 -0.000813133634 14 0.002720448414 0.004026474844 0.000041550003 15 0.000284141283 -0.000113703587 0.000082373568 16 0.000036264453 -0.000030336613 0.000006430569 17 0.000265339095 0.000051214090 -0.000142448807 18 0.000034940125 0.000023595204 0.000005411451 19 0.000215842390 -0.000130655445 -0.000213812200 20 0.000011199963 0.000000382820 -0.000012430910 21 0.000008747293 -0.000001158239 0.000014854729 22 -0.000000705011 -0.000002502533 0.000000465152 23 0.000015492986 -0.000009607321 0.000003892032 24 0.000066988577 -0.000026925397 -0.000038102896 25 0.000000180127 0.000000623665 -0.000000283039 26 0.000196497602 0.000121589458 -0.000042837856 27 0.000015334735 0.000029070190 0.000024132372 28 0.000188653731 -0.000047949524 -0.000062913745 29 -0.000003820188 0.000004514373 0.000004873363 30 0.000055113541 0.000004756993 -0.000029554958 31 0.000000891005 -0.000000696839 -0.000000534806 32 0.000005310120 -0.000004150373 -0.000002585527 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:05 2023 Module time: user time = 75.41 seconds = 1.26 minutes system time = 1.62 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3323.06 seconds = 55.38 minutes system time = 73.98 seconds = 1.23 minutes total time = 331 seconds = 5.52 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:24.08 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.479334477786313, 0.852094300356161, 0.7358814125232744, -6.954158140778766, 0.9532867682948902, 1.6314850536572936, -7.653060551009905, -3.287141731980432, 0.2081380914044434, -8.687542609284268, -1.086682775328753, 1.3411669168609357, -5.24763195485236, -3.3863244967027275, -0.6324262124865496, -7.517268544576201, 2.5060629623694863, 2.7760832988510438, -1.2751381361576586, 2.6775241940133996, -0.0711048067248139, -2.604965942458958, 2.5389439837969663, 1.3462557033804208, -3.652713495352198, -1.2408476290010915, -0.6743183858720849, -3.2414496073735717, 4.302397988244377, 1.7539647621920702, -1.797386060956527, -1.6954193027370137, -0.3502406575092074, -4.4503445075700245, -5.141010242861319, -1.3368208718303936, -10.297224846885879, -0.5406074472562014, 0.41370495666257856, -8.874390074226593, -4.929779401326286, 0.125794764484233, 2.0078660527452517, -2.3308243109347204, -1.436086167907587, 3.52629637423918, -4.21741176943058, -0.21546619777147313, 1.3075986904996224, 1.4322674919066987, -4.383135471019175, 3.0560413148298893, 4.383004043590844, -2.7068637689863992, 3.0563101720329175, 0.14944219956509977, -1.1967178921332398, 2.4448618279864127, 5.742650188062713, -4.11348980155493, 5.294238839369901, -3.603773479937224, 1.5190108840582648, 6.312536348405164, -5.062342409913311, 2.5371945905054085, 5.761411054673609, -1.0565525824948803, 2.2442943158382977, 4.772919014591022, 0.7387522978504204, 0.5198006506733127, 7.623777925991584, -0.7851295915871569, 2.613209123920509, 1.7247219528737967, 2.025454437435158, -2.611790559658397, 5.474881520769282, 3.2803826392808917, 1.023589682887582, 1.7573534492512999, -2.8047862208796164, -3.2745884284745133, 5.721112656067774, 6.815021174841971, -0.9577520692195962, 4.82879313868308, 4.969835595478251, -0.9686090359265754, 7.331139299875976, 3.4532064089218446, 1.4817464748344582, 3.0631154070620172, -6.172007317926781, -0.617833244252634], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.479334477786 0.852094300356 0.735881412523 12.000000000000 Gh(C) -6.954158140779 0.953286768295 1.631485053657 12.000000000000 Gh(C) -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 Gh(N) -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 Gh(C) -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 Gh(H) -7.517268544576 2.506062962369 2.776083298851 1.007825032230 Gh(H) -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 Gh(N) -2.604965942459 2.538943983797 1.346255703380 14.003074004430 Gh(N) -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 Gh(H) -3.241449607374 4.302397988244 1.753964762192 1.007825032230 Gh(H) -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 Gh(H) -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 Gh(H) -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 Gh(H) -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02685 B = 0.00913 C = 0.00769 [cm^-1] Rotational constants: A = 804.81591 B = 273.84041 C = 230.55918 [MHz] Nuclear repulsion = 520.730045546550173 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.466 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2525 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6429 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.121 [GiB]. Minimum eigenvalue in the overlap matrix is 8.8210093250E-04. Reciprocal condition number of the overlap matrix is 1.5403565724E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.25214470595108 -4.52252e+02 0.00000e+00 @DF-RKS iter 1: -451.88696498656049 3.65180e-01 3.16320e-03 DIIS/ADIIS @DF-RKS iter 2: -451.68586712247702 2.01098e-01 3.85249e-03 DIIS/ADIIS @DF-RKS iter 3: -452.40285465799133 -7.16988e-01 3.93822e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40846504025046 -5.61038e-03 1.87352e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40999221878849 -1.52718e-03 5.82334e-05 DIIS @DF-RKS iter 6: -452.41007029744037 -7.80787e-05 4.17461e-05 DIIS @DF-RKS iter 7: -452.41016281573098 -9.25183e-05 3.59198e-06 DIIS @DF-RKS iter 8: -452.41016327382613 -4.58095e-07 1.93782e-06 DIIS @DF-RKS iter 9: -452.41016344639615 -1.72570e-07 4.06918e-07 DIIS @DF-RKS iter 10: -452.41016345243474 -6.03859e-09 2.20350e-07 DIIS @DF-RKS iter 11: -452.41016345484456 -2.40982e-09 4.78945e-08 DIIS @DF-RKS iter 12: -452.41016345496746 -1.22895e-10 1.71345e-08 DIIS @DF-RKS iter 13: -452.41016345497741 -9.94760e-12 9.22484e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000063176 ; deviation = 6.318e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.341772 2A -14.341098 3A -14.340760 4A -14.339644 5A -10.226708 6A -10.223033 7A -10.208084 8A -10.206532 9A -10.205966 10A -10.205234 11A -0.982060 12A -0.927943 13A -0.922636 14A -0.873548 15A -0.760507 16A -0.705557 17A -0.696623 18A -0.636133 19A -0.562530 20A -0.550868 21A -0.525019 22A -0.513682 23A -0.483084 24A -0.478382 25A -0.448584 26A -0.440470 27A -0.425284 28A -0.409286 29A -0.365803 30A -0.364229 31A -0.352314 32A -0.342684 33A -0.290840 34A -0.262273 35A -0.180058 36A -0.134005 Virtual: 37A 0.007075 38A 0.038711 39A 0.050185 40A 0.053347 41A 0.062702 42A 0.081848 43A 0.094597 44A 0.102493 45A 0.117288 46A 0.119116 47A 0.123851 48A 0.128858 49A 0.142377 50A 0.161299 51A 0.178184 52A 0.186524 53A 0.203181 54A 0.218141 55A 0.229633 56A 0.234440 57A 0.241668 58A 0.267793 59A 0.285424 60A 0.295068 61A 0.303389 62A 0.307673 63A 0.332223 64A 0.340538 65A 0.370810 66A 0.382914 67A 0.399170 68A 0.404586 69A 0.408964 70A 0.420479 71A 0.436288 72A 0.440488 73A 0.461248 74A 0.463390 75A 0.473332 76A 0.477655 77A 0.491289 78A 0.493727 79A 0.506330 80A 0.513716 81A 0.521210 82A 0.533330 83A 0.538190 84A 0.553892 85A 0.554805 86A 0.558468 87A 0.576516 88A 0.579691 89A 0.589348 90A 0.593353 91A 0.616900 92A 0.624901 93A 0.629811 94A 0.637813 95A 0.652276 96A 0.655014 97A 0.670066 98A 0.676256 99A 0.684759 100A 0.687339 101A 0.699132 102A 0.713910 103A 0.721813 104A 0.725596 105A 0.751936 106A 0.756547 107A 0.762401 108A 0.765938 109A 0.772482 110A 0.797507 111A 0.805598 112A 0.816418 113A 0.838892 114A 0.848374 115A 0.861719 116A 0.869126 117A 0.888891 118A 0.898958 119A 0.919088 120A 0.929337 121A 0.941173 122A 0.966910 123A 0.970427 124A 0.987222 125A 0.996938 126A 1.003738 127A 1.011565 128A 1.016359 129A 1.036816 130A 1.039161 131A 1.049626 132A 1.052123 133A 1.064156 134A 1.073143 135A 1.083266 136A 1.089972 137A 1.137796 138A 1.145437 139A 1.152341 140A 1.175519 141A 1.268574 142A 1.276736 143A 1.318120 144A 1.329309 145A 1.332722 146A 1.396677 147A 1.413281 148A 1.413587 149A 1.424722 150A 1.426873 151A 1.441789 152A 1.451567 153A 1.496397 154A 1.500718 155A 1.537057 156A 1.559786 157A 1.567164 158A 1.576999 159A 1.583769 160A 1.601037 161A 1.614876 162A 1.619289 163A 1.628154 164A 1.632143 165A 1.644067 166A 1.651486 167A 1.664868 168A 1.673802 169A 1.682764 170A 1.697720 171A 1.708925 172A 1.714973 173A 1.732947 174A 1.736092 175A 1.743068 176A 1.757024 177A 1.763358 178A 1.775575 179A 1.782275 180A 1.794695 181A 1.813581 182A 1.830758 183A 1.839449 184A 1.845647 185A 1.858210 186A 1.865286 187A 1.892471 188A 1.919352 189A 1.932333 190A 1.942921 191A 1.944920 192A 1.951682 193A 1.960316 194A 1.968016 195A 1.972997 196A 1.983960 197A 1.995918 198A 1.999407 199A 2.017175 200A 2.041876 201A 2.056689 202A 2.059408 203A 2.076908 204A 2.082048 205A 2.094524 206A 2.102770 207A 2.110487 208A 2.121480 209A 2.137224 210A 2.140228 211A 2.156098 212A 2.174868 213A 2.184798 214A 2.194135 215A 2.216870 216A 2.227721 217A 2.243777 218A 2.251905 219A 2.259730 220A 2.277242 221A 2.301081 222A 2.307066 223A 2.331387 224A 2.350063 225A 2.362757 226A 2.364182 227A 2.376838 228A 2.391020 229A 2.396219 230A 2.408130 231A 2.417308 232A 2.430007 233A 2.436794 234A 2.448456 235A 2.457891 236A 2.467680 237A 2.506834 238A 2.514567 239A 2.539353 240A 2.546639 241A 2.548492 242A 2.574090 243A 2.587273 244A 2.608460 245A 2.615333 246A 2.627141 247A 2.643088 248A 2.647388 249A 2.676097 250A 2.683039 251A 2.702816 252A 2.722389 253A 2.732486 254A 2.756863 255A 2.761246 256A 2.789059 257A 2.801533 258A 2.850308 259A 2.869155 260A 2.877990 261A 2.904177 262A 2.915884 263A 2.926262 264A 2.940934 265A 2.970566 266A 2.980684 267A 3.009106 268A 3.022836 269A 3.054437 270A 3.072966 271A 3.148057 272A 3.208282 273A 3.230681 274A 3.319466 275A 3.375429 276A 3.390234 277A 3.394784 278A 3.601903 279A 3.633224 280A 3.647512 281A 3.667633 282A 3.696637 283A 3.740177 284A 3.752535 285A 3.811642 286A 3.888985 287A 3.907703 288A 4.066387 289A 4.114014 290A 4.179976 291A 4.316393 292A 4.347176 293A 4.444792 294A 4.494805 295A 4.680979 296A 4.768926 297A 4.837392 298A 4.876926 299A 5.132232 300A 5.499463 301A 5.527736 302A 5.723755 303A 5.777630 304A 5.869056 305A 5.956895 306A 6.040938 307A 18.109584 308A 18.154880 309A 18.599328 310A 18.704684 311A 25.247406 312A 25.319862 313A 25.356629 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.41016345497741 => Energetics <= Nuclear Repulsion Energy = 520.7300455465501727 One-Electron Energy = -1644.9075433165533013 Two-Electron Energy = 722.9910976457140350 DFT Exchange-Correlation Energy = -51.2118664206882883 Empirical Dispersion Energy = -0.0118969100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4101634549774076 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.3992464 287.5512528 1.1520064 Dipole Y : -30.7422497 30.5671943 -0.1750554 Dipole Z : 29.6457413 -30.4676701 -0.8219287 Magnitude : 1.4259488 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:20 2023 Module time: user time = 156.12 seconds = 2.60 minutes system time = 3.24 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3480.37 seconds = 58.01 minutes system time = 77.26 seconds = 1.29 minutes total time = 346 seconds = 5.77 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:20 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.479334477786 0.852094300356 0.735881412523 12.000000000000 Gh(C) -6.954158140779 0.953286768295 1.631485053657 12.000000000000 Gh(C) -7.653060551010 -3.287141731980 0.208138091404 12.000000000000 Gh(N) -8.687542609284 -1.086682775329 1.341166916861 14.003074004430 Gh(C) -5.247631954852 -3.386324496703 -0.632426212487 12.000000000000 Gh(H) -7.517268544576 2.506062962369 2.776083298851 1.007825032230 Gh(H) -1.275138136158 2.677524194013 -0.071104806725 1.007825032230 Gh(N) -2.604965942459 2.538943983797 1.346255703380 14.003074004430 Gh(N) -3.652713495352 -1.240847629001 -0.674318385872 14.003074004430 Gh(H) -3.241449607374 4.302397988244 1.753964762192 1.007825032230 Gh(H) -1.797386060957 -1.695419302737 -0.350240657509 1.007825032230 Gh(H) -4.450344507570 -5.141010242861 -1.336820871830 1.007825032230 Gh(H) -10.297224846886 -0.540607447256 0.413704956663 1.007825032230 Gh(H) -8.874390074227 -4.929779401326 0.125794764484 1.007825032230 N 2.007866052745 -2.330824310935 -1.436086167908 14.003074004430 C 3.526296374239 -4.217411769431 -0.215466197771 12.000000000000 H 1.307598690500 1.432267491907 -4.383135471019 1.007825032230 C 3.056041314830 4.383004043591 -2.706863768986 12.000000000000 C 3.056310172033 0.149442199565 -1.196717892133 12.000000000000 H 2.444861827986 5.742650188063 -4.113489801555 1.007825032230 C 5.294238839370 -3.603773479937 1.519010884058 12.000000000000 H 6.312536348405 -5.062342409913 2.537194590505 1.007825032230 N 5.761411054674 -1.056552582495 2.244294315838 14.003074004430 C 4.772919014591 0.738752297850 0.519800650673 12.000000000000 H 7.623777925992 -0.785129591587 2.613209123921 1.007825032230 N 1.724721952874 2.025454437435 -2.611790559658 14.003074004430 N 5.474881520769 3.280382639281 1.023589682888 14.003074004430 H 1.757353449251 -2.804786220880 -3.274588428475 1.007825032230 H 5.721112656068 6.815021174842 -0.957752069220 1.007825032230 C 4.828793138683 4.969835595478 -0.968609035927 12.000000000000 H 7.331139299876 3.453206408922 1.481746474834 1.007825032230 H 3.063115407062 -6.172007317927 -0.617833244253 1.007825032230 Nuclear repulsion = 520.730045546550173 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661689 Total Blocks = 4766 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000087534073 0.000026223539 -0.000053041805 2 -0.000021312054 0.000002314526 0.000021673209 3 -0.000018032623 -0.000003101627 0.000007800975 4 0.000004070509 -0.000000589354 -0.000001157779 5 -0.000042128660 0.000007601500 -0.000006983069 6 0.000001506085 0.000000862767 -0.000000403710 7 -0.000183975620 0.000237609644 0.000503735750 8 -0.000144793079 -0.000087390014 0.000171112652 9 -0.000206108236 0.000030197035 -0.000114312887 10 -0.000048729116 0.000005036723 0.000022261016 11 -0.000358250569 0.000056912994 0.000899721876 12 -0.000069223475 -0.000030992086 0.000013108290 13 -0.000000229217 -0.000000228051 0.000000024157 14 -0.000000062216 0.000000125211 0.000000022650 15 -0.004990550947 0.006454367241 -0.009596594622 16 -0.006861853539 -0.011909979872 -0.009762925891 17 0.001551826469 0.005024486585 0.006338492507 18 -0.007473649531 0.003559754821 -0.014388214521 19 0.019213127098 0.006453677967 0.017055170356 20 0.001534788720 -0.001232877180 0.002728724934 21 0.012963666310 0.000310385955 0.010530463121 22 -0.002490871023 0.001229657957 -0.002863521962 23 0.001149988285 0.009439990239 -0.003922925155 24 -0.013821553759 -0.004923219048 -0.011888272866 25 -0.006304185183 -0.002957381670 0.000012902081 26 -0.003206042809 -0.011499925978 -0.003508876823 27 0.001670698523 -0.008898647252 0.001016662698 28 0.002051059803 0.000149724928 0.009015070190 29 -0.002159720754 -0.002634303546 -0.001683749782 30 0.012055096895 0.005987881290 0.009466221448 31 -0.005219823637 0.001967817122 -0.001565244610 32 0.001503625165 0.003191759437 0.001576838319 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:28 2023 Module time: user time = 76.62 seconds = 1.28 minutes system time = 1.61 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 3557.26 seconds = 59.29 minutes system time = 78.87 seconds = 1.31 minutes total time = 354 seconds = 5.90 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:23.56 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.263033337506 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.277623054170 -0.014589716664 -9.155185426162 -0.014589716664 -9.155185426162 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.47933448 0.85209430 0.73588141 6.000000 12.000000 -6.95415814 0.95328677 1.63148505 6.000000 12.000000 -7.65306055 -3.28714173 0.20813809 7.000000 14.003074 -8.68754261 -1.08668278 1.34116692 6.000000 12.000000 -5.24763195 -3.38632450 -0.63242621 1.000000 1.007825 -7.51726854 2.50606296 2.77608330 1.000000 1.007825 -1.27513814 2.67752419 -0.07110481 7.000000 14.003074 -2.60496594 2.53894398 1.34625570 7.000000 14.003074 -3.65271350 -1.24084763 -0.67431839 1.000000 1.007825 -3.24144961 4.30239799 1.75396476 1.000000 1.007825 -1.79738606 -1.69541930 -0.35024066 1.000000 1.007825 -4.45034451 -5.14101024 -1.33682087 1.000000 1.007825 -10.29722485 -0.54060745 0.41370496 1.000000 1.007825 -8.87439007 -4.92977940 0.12579476 7.000000 14.003074 2.00786605 -2.33082431 -1.43608617 6.000000 12.000000 3.52629637 -4.21741177 -0.21546620 1.000000 1.007825 1.30759869 1.43226749 -4.38313547 6.000000 12.000000 3.05604131 4.38300404 -2.70686377 6.000000 12.000000 3.05631017 0.14944220 -1.19671789 1.000000 1.007825 2.44486183 5.74265019 -4.11348980 6.000000 12.000000 5.29423884 -3.60377348 1.51901088 1.000000 1.007825 6.31253635 -5.06234241 2.53719459 7.000000 14.003074 5.76141105 -1.05655258 2.24429432 6.000000 12.000000 4.77291901 0.73875230 0.51980065 1.000000 1.007825 7.62377793 -0.78512959 2.61320912 7.000000 14.003074 1.72472195 2.02545444 -2.61179056 7.000000 14.003074 5.47488152 3.28038264 1.02358968 1.000000 1.007825 1.75735345 -2.80478622 -3.27458843 1.000000 1.007825 5.72111266 6.81502117 -0.95775207 6.000000 12.000000 4.82879314 4.96983560 -0.96860904 1.000000 1.007825 7.33113930 3.45320641 1.48174647 1.000000 1.007825 3.06311541 -6.17200732 -0.61783324 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.479334 -2.370362 Y(1) = 0.852094 0.450909 Z(1) = 0.735881 0.389412 X(2) = -6.954158 -3.679982 Y(2) = 0.953287 0.504458 Z(2) = 1.631485 0.863345 X(3) = -7.653061 -4.049825 Y(3) = -3.287142 -1.739480 Z(3) = 0.208138 0.110142 X(4) = -8.687543 -4.597250 Y(4) = -1.086683 -0.575048 Z(4) = 1.341167 0.709715 X(5) = -5.247632 -2.776927 Y(5) = -3.386324 -1.791966 Z(5) = -0.632426 -0.334666 X(6) = -7.517269 -3.977967 Y(6) = 2.506063 1.326151 Z(6) = 2.776083 1.469040 X(7) = -1.275138 -0.674774 Y(7) = 2.677524 1.416885 Z(7) = -0.071105 -0.037627 X(8) = -2.604966 -1.378489 Y(8) = 2.538944 1.343551 Z(8) = 1.346256 0.712408 X(9) = -3.652713 -1.932933 Y(9) = -1.240848 -0.656628 Z(9) = -0.674318 -0.356834 X(10) = -3.241450 -1.715301 Y(10) = 4.302398 2.276731 Z(10) = 1.753965 0.928158 X(11) = -1.797386 -0.951136 Y(11) = -1.695419 -0.897177 Z(11) = -0.350241 -0.185339 X(12) = -4.450345 -2.355021 Y(12) = -5.141010 -2.720505 Z(12) = -1.336821 -0.707415 X(13) = -10.297225 -5.449057 Y(13) = -0.540607 -0.286077 Z(13) = 0.413705 0.218923 X(14) = -8.874390 -4.696125 Y(14) = -4.929779 -2.608727 Z(14) = 0.125795 0.066568 X(15) = 2.007866 1.062517 Y(15) = -2.330824 -1.233419 Z(15) = -1.436086 -0.759944 X(16) = 3.526296 1.866036 Y(16) = -4.217412 -2.231758 Z(16) = -0.215466 -0.114020 X(17) = 1.307599 0.691951 Y(17) = 1.432267 0.757923 Z(17) = -4.383135 -2.319455 X(18) = 3.056041 1.617187 Y(18) = 4.383004 2.319386 Z(18) = -2.706864 -1.432411 X(19) = 3.056310 1.617330 Y(19) = 0.149442 0.079081 Z(19) = -1.196718 -0.633276 X(20) = 2.444862 1.293765 Y(20) = 5.742650 3.038880 Z(20) = -4.113490 -2.176765 X(21) = 5.294239 2.801591 Y(21) = -3.603773 -1.907035 Z(21) = 1.519011 0.803826 X(22) = 6.312536 3.340450 Y(22) = -5.062342 -2.678876 Z(22) = 2.537195 1.342626 X(23) = 5.761411 3.048807 Y(23) = -1.056553 -0.559104 Z(23) = 2.244294 1.187629 X(24) = 4.772919 2.525720 Y(24) = 0.738752 0.390931 Z(24) = 0.519801 0.275067 X(25) = 7.623778 4.034330 Y(25) = -0.785130 -0.415473 Z(25) = 2.613209 1.382851 X(26) = 1.724722 0.912684 Y(26) = 2.025454 1.071824 Z(26) = -2.611791 -1.382100 X(27) = 5.474882 2.897183 Y(27) = 3.280383 1.735904 Z(27) = 1.023590 0.541660 X(28) = 1.757353 0.929951 Y(28) = -2.804786 -1.484229 Z(28) = -3.274588 -1.732838 X(29) = 5.721113 3.027482 Y(29) = 6.815021 3.606354 Z(29) = -0.957752 -0.506821 X(30) = 4.828793 2.555287 Y(30) = 4.969836 2.629924 Z(30) = -0.968609 -0.512566 X(31) = 7.331139 3.879472 Y(31) = 3.453206 1.827358 Z(31) = 1.481746 0.784106 X(32) = 3.063115 1.620931 Y(32) = -6.172007 -3.266086 Z(32) = -0.617833 -0.326943 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.37036 -0.47063 -0.07799 -2.44835 Y(1) 0.45091 -0.08357 -0.00135 0.44956 Z(1) 0.38941 0.14802 0.00046 0.38987 X(2) -3.67998 0.42593 0.05921 -3.62077 Y(2) 0.50446 -0.06002 -0.02121 0.48325 Z(2) 0.86334 -0.19343 -0.00914 0.85421 X(3) -4.04983 0.10909 0.02368 -4.02614 Y(3) -1.73948 0.05046 0.01138 -1.72810 Z(3) 0.11014 -0.00418 0.01172 0.12186 X(4) -4.59725 -0.10299 -0.01098 -4.60823 Y(4) -0.57505 -0.05638 -0.01351 -0.58855 Z(4) 0.70971 -0.01215 0.02010 0.72981 X(5) -2.77693 -0.13031 -0.02452 -2.80145 Y(5) -1.79197 0.01958 0.02540 -1.76657 Z(5) -0.33467 0.03486 0.00112 -0.33355 X(6) -3.97797 -0.06492 -0.00450 -3.98246 Y(6) 1.32615 0.12209 -0.00338 1.32277 Z(6) 1.46904 0.09639 -0.01889 1.45015 X(7) -0.67477 -0.02675 -0.05121 -0.72598 Y(7) 1.41688 -0.00770 0.01365 1.43054 Z(7) -0.03763 0.02384 -0.01020 -0.04783 X(8) -1.37849 0.16713 0.03150 -1.34699 Y(8) 1.34355 0.10207 -0.01250 1.33105 Z(8) 0.71241 -0.04118 0.02559 0.73800 X(9) -1.93293 0.09470 0.00530 -1.92763 Y(9) -0.65663 -0.04720 0.01546 -0.64116 Z(9) -0.35683 -0.06120 -0.02557 -0.38241 X(10) -1.71530 -0.02388 -0.00440 -1.71970 Y(10) 2.27673 0.00055 -0.03011 2.24662 Z(10) 0.92816 0.02668 -0.00146 0.92669 X(11) -0.95114 -0.00497 -0.03025 -0.98139 Y(11) -0.89718 0.01433 -0.02204 -0.91922 Z(11) -0.18534 0.00073 0.01325 -0.17209 X(12) -2.35502 0.02470 -0.01299 -2.36801 Y(12) -2.72051 -0.01770 0.02710 -2.69340 Z(12) -0.70742 -0.01198 0.02348 -0.68393 X(13) -5.44906 -0.00032 0.02945 -5.41961 Y(13) -0.28608 -0.00185 -0.00113 -0.28721 Z(13) 0.21892 -0.00255 -0.01466 0.20426 X(14) -4.69612 -0.02607 0.01268 -4.68345 Y(14) -2.60873 -0.03596 0.01084 -2.59788 Z(14) 0.06657 0.00106 -0.00701 0.05956 X(15) 1.06252 0.03473 0.00753 1.07005 Y(15) -1.23342 -0.05696 0.01985 -1.21357 Z(15) -0.75994 0.07506 0.01892 -0.74103 X(16) 1.86604 0.07035 0.01460 1.88063 Y(16) -2.23176 0.08206 0.03073 -2.20103 Z(16) -0.11402 0.09227 0.00629 -0.10773 X(17) 0.69195 -0.01677 0.01693 0.70888 Y(17) 0.75792 -0.04303 0.00324 0.76116 Z(17) -2.31946 -0.05758 0.01873 -2.30072 X(18) 1.61719 0.07536 0.02133 1.63851 Y(18) 2.31939 -0.00597 -0.02199 2.29739 Z(18) -1.43241 0.11395 0.01755 -1.41486 X(19) 1.61733 -0.12750 0.03128 1.64861 Y(19) 0.07908 -0.05454 -0.01375 0.06533 Z(19) -0.63328 -0.12984 -0.04831 -0.68158 X(20) 1.29377 -0.01196 0.01007 1.30384 Y(20) 3.03888 0.00834 -0.01626 3.02262 Z(20) -2.17677 -0.02333 0.02246 -2.15430 X(21) 2.80159 -0.11228 -0.01925 2.78234 Y(21) -1.90703 0.00214 0.02126 -1.88578 Z(21) 0.80383 -0.08779 -0.01681 0.78702 X(22) 3.34045 0.01989 -0.01861 3.32184 Y(22) -2.67888 -0.00955 0.02114 -2.65774 Z(22) 1.34263 0.02270 -0.01076 1.33187 X(23) 3.04881 -0.00816 -0.02123 3.02758 Y(23) -0.55910 -0.07570 0.01050 -0.54860 Z(23) 1.18763 0.01742 -0.00006 1.18757 X(24) 2.52572 0.11433 0.04557 2.57129 Y(24) 0.39093 0.04067 -0.00327 0.38766 Z(24) 0.27507 0.11291 -0.02034 0.25472 X(25) 4.03433 0.04920 -0.01529 4.01904 Y(25) -0.41547 0.02502 -0.00428 -0.41975 Z(25) 1.38285 0.00345 -0.02860 1.35425 X(26) 0.91268 0.01811 0.01521 0.92789 Y(26) 1.07182 0.09485 -0.00600 1.06582 Z(26) -1.38210 0.01402 0.02357 -1.35853 X(27) 2.89718 -0.00722 -0.01912 2.87807 Y(27) 1.73590 0.07124 -0.01182 1.72409 Z(27) 0.54166 -0.02289 0.00497 0.54663 X(28) 0.92995 -0.01120 0.02734 0.95729 Y(28) -1.48423 -0.00217 0.01061 -1.47362 Z(28) -1.73284 -0.08368 0.01540 -1.71744 X(29) 3.02748 0.01788 -0.01807 3.00941 Y(29) 3.60635 0.02118 -0.02394 3.58241 Z(29) -0.50682 0.01298 0.00273 -0.50409 X(30) 2.55529 -0.10341 -0.01450 2.54078 Y(30) 2.62992 -0.05618 -0.02836 2.60156 Z(30) -0.51257 -0.06721 -0.00331 -0.51587 X(31) 3.87947 0.04055 -0.01544 3.86403 Y(31) 1.82736 -0.01497 -0.01282 1.81454 Z(31) 0.78411 0.01581 -0.02211 0.76199 X(32) 1.62093 -0.01256 0.00658 1.62751 Y(32) -3.26609 -0.02511 0.02667 -3.23941 Z(32) -0.32694 -0.01329 0.01078 -0.31617 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 4 -773.27762305 -2.49e-02 5.71e-02 1.11e-02 o 1.47e-01 4.09e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.4483508401 0.4495575395 0.3898744260 C -3.6207691479 0.4832453330 0.8542069753 C -4.0261448487 -1.7280985603 0.1218642061 N -4.6082256427 -0.5885532064 0.7298110983 C -2.8014486511 -1.7665662873 -0.3335497646 H -3.9824630041 1.3227696765 1.4501494106 H -0.7259792339 1.4305373770 -0.0478314954 N -1.3469902608 1.3310519857 0.7379959279 N -1.9276292508 -0.6411636362 -0.3824074375 H -1.7197041625 2.2466180494 0.9266941939 H -0.9813866809 -0.9192161769 -0.1720900593 H -2.3680103025 -2.6934024801 -0.6839345524 H -5.4196099149 -0.2872095723 0.2042602326 H -4.6834489296 -2.5978845234 0.0595606555 N 1.0700519373 -1.2135688195 -0.7410286024 C 1.8806337649 -2.2010302328 -0.1077272059 H 0.7088812632 0.7611617975 -2.3007243887 C 1.6385141144 2.2973946169 -1.4148643223 C 1.6486117636 0.0653278362 -0.6815846976 H 1.3038364423 3.0226170423 -2.1543010699 C 2.7823442405 -1.8857794703 0.7870177399 H 3.3218359390 -2.6577404450 1.3318673479 N 3.0275784654 -0.5485993389 1.1875687593 C 2.5712904323 0.3876567667 0.2547236131 H 4.0190436430 -0.4197541310 1.3542492056 N 0.9278931469 1.0658225125 -1.3585334699 N 2.8780653018 1.7240878740 0.5466347730 H 0.9572940510 -1.4736221991 -1.7174412989 H 3.0094097880 3.5824135046 -0.5040871371 C 2.5407835706 2.6015648710 -0.5158725350 H 3.8640268901 1.8145367749 0.7619943845 H 1.6275076828 -3.2394128851 -0.3161650499 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.448350840098 0.449557539477 0.389874425990 C -3.620769147890 0.483245333006 0.854206975276 C -4.026144848744 -1.728098560320 0.121864206123 N -4.608225642652 -0.588553206351 0.729811098344 C -2.801448651126 -1.766566287255 -0.333549764573 H -3.982463004142 1.322769676485 1.450149410567 H -0.725979233916 1.430537376984 -0.047831495444 N -1.346990260764 1.331051985652 0.737995927920 N -1.927629250837 -0.641163636174 -0.382407437501 H -1.719704162506 2.246618049361 0.926694193902 H -0.981386680919 -0.919216176857 -0.172090059313 H -2.368010302492 -2.693402480059 -0.683934552387 H -5.419609914875 -0.287209572339 0.204260232595 H -4.683448929627 -2.597884523383 0.059560655483 N 1.070051937317 -1.213568819461 -0.741028602443 C 1.880633764929 -2.201030232780 -0.107727205892 H 0.708881263200 0.761161797534 -2.300724388746 C 1.638514114422 2.297394616862 -1.414864322321 C 1.648611763620 0.065327836203 -0.681584697577 H 1.303836442328 3.022617042335 -2.154301069914 C 2.782344240500 -1.885779470277 0.787017739911 H 3.321835939014 -2.657740444965 1.331867347878 N 3.027578465371 -0.548599338872 1.187568759336 C 2.571290432304 0.387656766672 0.254723613100 H 4.019043643040 -0.419754131046 1.354249205638 N 0.927893146904 1.065822512458 -1.358533469885 N 2.878065301763 1.724087873954 0.546634772990 H 0.957294050974 -1.473622199147 -1.717441298901 H 3.009409787954 3.582413504618 -0.504087137123 C 2.540783570589 2.601564871023 -0.515872534954 H 3.864026890067 1.814536774858 0.761994384484 H 1.627507682770 -3.239412885143 -0.316165049944 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:29 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12457 B = 0.01668 C = 0.01483 [cm^-1] Rotational constants: A = 3734.47740 B = 500.17804 C = 444.59000 [MHz] Nuclear repulsion = 297.404788614526126 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295432 Total Blocks = 2213 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.670 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4782 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.9724 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.918 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0948606312E-03. Reciprocal condition number of the overlap matrix is 1.9251156361E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.58858701990334 -3.20589e+02 0.00000e+00 @DF-RKS iter 1: -320.38707244115744 2.01515e-01 7.08351e-03 DIIS/ADIIS @DF-RKS iter 2: -320.24029008343939 1.46782e-01 8.34321e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84481077600748 -6.04521e-01 6.36771e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84704301886376 -2.23224e-03 3.54411e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84791828689742 -8.75268e-04 1.29020e-04 DIIS/ADIIS @DF-RKS iter 6: -320.84803688165556 -1.18595e-04 5.46399e-05 DIIS @DF-RKS iter 7: -320.84806372892143 -2.68473e-05 5.55451e-06 DIIS @DF-RKS iter 8: -320.84806394819321 -2.19272e-07 2.12207e-06 DIIS @DF-RKS iter 9: -320.84806398241346 -3.42202e-08 6.78455e-07 DIIS @DF-RKS iter 10: -320.84806398608123 -3.66776e-09 1.34806e-07 DIIS @DF-RKS iter 11: -320.84806398621134 -1.30115e-10 5.86610e-08 DIIS @DF-RKS iter 12: -320.84806398623840 -2.70575e-11 1.32283e-08 DIIS @DF-RKS iter 13: -320.84806398623999 -1.59162e-12 3.83825e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999785870 ; deviation = -2.141e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.334603 2A -14.329677 3A -14.324366 4A -10.231358 5A -10.194825 6A -10.190414 7A -10.179992 8A -0.959547 9A -0.900757 10A -0.868786 11A -0.749160 12A -0.699980 13A -0.606481 14A -0.538798 15A -0.512017 16A -0.509608 17A -0.464897 18A -0.453987 19A -0.425703 20A -0.412108 21A -0.382765 22A -0.352023 23A -0.312540 24A -0.286220 25A -0.232568 26A -0.158966 Virtual: 27A 0.035323 28A 0.051702 29A 0.064976 30A 0.089083 31A 0.104891 32A 0.109828 33A 0.111668 34A 0.146320 35A 0.149555 36A 0.203846 37A 0.222096 38A 0.262477 39A 0.332882 40A 0.340414 41A 0.401671 42A 0.432732 43A 0.445181 44A 0.472675 45A 0.477913 46A 0.495800 47A 0.517267 48A 0.538207 49A 0.547088 50A 0.570821 51A 0.601014 52A 0.603597 53A 0.611754 54A 0.627552 55A 0.632931 56A 0.658340 57A 0.672773 58A 0.697295 59A 0.727856 60A 0.762464 61A 0.779892 62A 0.793929 63A 0.823770 64A 0.832258 65A 0.843837 66A 0.860946 67A 0.896226 68A 0.913925 69A 0.960713 70A 0.987556 71A 1.015491 72A 1.027268 73A 1.045960 74A 1.067486 75A 1.086552 76A 1.151522 77A 1.162729 78A 1.222770 79A 1.275219 80A 1.323017 81A 1.364989 82A 1.394092 83A 1.434613 84A 1.451426 85A 1.468032 86A 1.495479 87A 1.528162 88A 1.560194 89A 1.571031 90A 1.589304 91A 1.623449 92A 1.643829 93A 1.662285 94A 1.674767 95A 1.706659 96A 1.743354 97A 1.749529 98A 1.765599 99A 1.804866 100A 1.823755 101A 1.855500 102A 1.895206 103A 1.961113 104A 1.979446 105A 1.985657 106A 2.016294 107A 2.035580 108A 2.047279 109A 2.056201 110A 2.098658 111A 2.130909 112A 2.150035 113A 2.206196 114A 2.251890 115A 2.321236 116A 2.378521 117A 2.403089 118A 2.455519 119A 2.490780 120A 2.534928 121A 2.570692 122A 2.594097 123A 2.616686 124A 2.659804 125A 2.702996 126A 2.725504 127A 2.770963 128A 2.842118 129A 2.886456 130A 2.978703 131A 3.008699 132A 3.134585 133A 3.377011 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84806398623999 => Energetics <= Nuclear Repulsion Energy = 297.4047886145261259 One-Electron Energy = -1022.9939967458296906 Two-Electron Energy = 441.3086787228322692 DFT Exchange-Correlation Energy = -36.5600243377686809 Empirical Dispersion Energy = -0.0075102400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8480639862400494 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.3314872 -288.0713609 0.2601263 Dipole Y : 30.9350171 -30.5372438 0.3977733 Dipole Z : -29.8016184 29.3455203 -0.4560982 Magnitude : 0.6587221 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:33 2023 Module time: user time = 40.71 seconds = 0.68 minutes system time = 0.46 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3602.90 seconds = 60.05 minutes system time = 79.50 seconds = 1.32 minutes total time = 359 seconds = 5.98 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Nuclear repulsion = 297.404788614526126 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295432 Total Blocks = 2213 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.145561072517 0.006365256466 0.032334984312 2 0.121000080867 -0.005229882165 -0.040490923575 3 0.040857156018 0.003799324954 -0.010521614119 4 -0.020364585085 -0.008309909133 -0.002987967643 5 -0.038746947176 0.003194552182 0.015344340810 6 -0.002409916678 -0.001796166168 -0.000282556074 7 -0.005899776666 -0.001123791800 0.013179269304 8 0.027882106186 0.014758201001 -0.003648368941 9 0.027122477332 0.003716564485 0.005894512948 10 0.001379338163 -0.013414590935 -0.006413926301 11 -0.008797680097 -0.004779516829 -0.009092276924 12 -0.001955583201 0.005932019337 0.004465416341 13 0.007426668052 -0.005065511264 0.003413303436 14 -0.001908420610 0.001985704140 -0.001185740607 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:34 2023 Module time: user time = 14.33 seconds = 0.24 minutes system time = 0.27 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 3617.83 seconds = 60.30 minutes system time = 79.79 seconds = 1.33 minutes total time = 360 seconds = 6.00 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:05.23 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:34 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03542 B = 0.02129 C = 0.01547 [cm^-1] Rotational constants: A = 1061.90504 B = 638.15154 C = 463.87910 [MHz] Nuclear repulsion = 526.066395406225070 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375534 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.220 GiB; user supplied 4.159 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4259 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.4938 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.429 [GiB]. Minimum eigenvalue in the overlap matrix is 1.0167036881E-03. Reciprocal condition number of the overlap matrix is 1.7722896801E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.48975537136539 -4.52490e+02 0.00000e+00 @DF-RKS iter 1: -451.84668955856660 6.43066e-01 5.65483e-03 DIIS/ADIIS @DF-RKS iter 2: -451.62732568244706 2.19364e-01 6.92059e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39176443917660 -7.64439e-01 6.70338e-04 DIIS/ADIIS @DF-RKS iter 4: -452.39730713725413 -5.54270e-03 3.05303e-04 DIIS/ADIIS @DF-RKS iter 5: -452.39870536483062 -1.39823e-03 7.75314e-05 DIIS @DF-RKS iter 6: -452.39878331388502 -7.79491e-05 2.80884e-05 DIIS @DF-RKS iter 7: -452.39879406987433 -1.07560e-05 1.22271e-05 DIIS @DF-RKS iter 8: -452.39879653975805 -2.46988e-06 3.47211e-06 DIIS @DF-RKS iter 9: -452.39879673011279 -1.90355e-07 7.56106e-07 DIIS @DF-RKS iter 10: -452.39879673908922 -8.97643e-09 2.65051e-07 DIIS @DF-RKS iter 11: -452.39879674007312 -9.83903e-10 1.54660e-07 DIIS @DF-RKS iter 12: -452.39879674047768 -4.04555e-10 2.75877e-08 DIIS @DF-RKS iter 13: -452.39879674048967 -1.19940e-11 1.45008e-08 DIIS @DF-RKS iter 14: -452.39879674049251 -2.84217e-12 5.28347e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000198605 ; deviation = 1.986e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.336944 2A -14.335972 3A -14.334850 4A -14.333676 5A -10.219635 6A -10.217494 7A -10.200950 8A -10.199547 9A -10.199525 10A -10.198557 11A -0.988319 12A -0.933358 13A -0.928954 14A -0.876209 15A -0.764861 16A -0.712939 17A -0.689601 18A -0.636662 19A -0.561043 20A -0.547936 21A -0.530063 22A -0.507465 23A -0.479723 24A -0.474121 25A -0.451931 26A -0.443632 27A -0.419813 28A -0.409184 29A -0.361299 30A -0.358999 31A -0.353754 32A -0.345865 33A -0.290632 34A -0.262891 35A -0.183283 36A -0.129260 Virtual: 37A 0.010648 38A 0.042013 39A 0.054273 40A 0.062788 41A 0.065661 42A 0.096052 43A 0.107891 44A 0.119667 45A 0.126947 46A 0.129479 47A 0.165678 48A 0.183417 49A 0.229077 50A 0.247345 51A 0.251154 52A 0.299022 53A 0.310070 54A 0.345992 55A 0.382588 56A 0.415286 57A 0.418454 58A 0.437539 59A 0.458879 60A 0.459717 61A 0.471474 62A 0.482021 63A 0.486042 64A 0.491045 65A 0.509876 66A 0.528968 67A 0.550490 68A 0.572037 69A 0.577182 70A 0.584330 71A 0.586851 72A 0.602664 73A 0.608359 74A 0.627832 75A 0.633860 76A 0.638871 77A 0.641261 78A 0.669243 79A 0.673582 80A 0.706806 81A 0.729965 82A 0.744247 83A 0.758799 84A 0.760871 85A 0.770725 86A 0.829510 87A 0.840778 88A 0.846232 89A 0.887117 90A 0.890527 91A 0.931626 92A 0.949220 93A 0.963030 94A 0.996415 95A 1.003244 96A 1.023539 97A 1.038526 98A 1.040239 99A 1.059279 100A 1.067942 101A 1.088481 102A 1.106961 103A 1.129568 104A 1.152517 105A 1.184691 106A 1.251108 107A 1.277830 108A 1.304874 109A 1.340630 110A 1.349039 111A 1.406824 112A 1.421874 113A 1.435665 114A 1.442101 115A 1.471294 116A 1.500289 117A 1.509573 118A 1.549958 119A 1.565859 120A 1.569110 121A 1.592237 122A 1.595044 123A 1.628463 124A 1.633002 125A 1.648568 126A 1.650887 127A 1.652821 128A 1.659501 129A 1.681277 130A 1.699492 131A 1.725012 132A 1.764430 133A 1.778534 134A 1.783947 135A 1.846319 136A 1.851858 137A 1.856279 138A 1.858407 139A 1.933487 140A 1.940200 141A 1.951841 142A 1.976095 143A 1.993110 144A 1.999667 145A 2.004987 146A 2.058754 147A 2.078708 148A 2.081607 149A 2.099999 150A 2.128361 151A 2.134238 152A 2.184993 153A 2.218783 154A 2.253667 155A 2.282498 156A 2.360964 157A 2.383064 158A 2.398087 159A 2.445470 160A 2.461877 161A 2.470865 162A 2.480482 163A 2.522141 164A 2.539120 165A 2.546564 166A 2.622356 167A 2.633497 168A 2.650247 169A 2.700773 170A 2.743096 171A 2.765542 172A 2.784164 173A 2.900314 174A 2.929236 175A 2.935375 176A 2.942569 177A 2.993111 178A 3.013149 179A 3.376057 180A 3.421076 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.39879674049251 => Energetics <= Nuclear Repulsion Energy = 526.0663954062250696 One-Electron Energy = -1655.6073677743445387 Two-Electron Energy = 728.4527904961016702 DFT Exchange-Correlation Energy = -51.2987388984744896 Empirical Dispersion Energy = -0.0118759700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.3987967404924007 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.2422997 288.2021786 0.9598789 Dipole Y : -30.7626062 30.5667006 -0.1959055 Dipole Z : 29.7221489 -30.5605795 -0.8384306 Magnitude : 1.2894620 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:40 2023 Module time: user time = 63.11 seconds = 1.05 minutes system time = 0.78 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 3681.97 seconds = 61.37 minutes system time = 80.60 seconds = 1.34 minutes total time = 366 seconds = 6.10 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 526.066395406225070 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375534 Total Blocks = 2763 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.002508465577 0.016562716501 0.007480639716 2 0.024996836489 0.008822035316 0.017961920210 3 0.004162380270 0.002912091617 0.007914769368 4 0.024742628669 0.004094881020 0.017923108560 5 -0.014198280050 -0.010604125307 -0.027757277043 6 0.000223734766 0.000618911352 0.001822024379 7 -0.021102499535 -0.000679076445 -0.024376313064 8 -0.001603425556 0.000118867104 -0.001687558483 9 -0.009298107749 0.009698348862 -0.010037417954 10 0.026929984959 0.006422452062 0.020012218697 11 -0.009909806582 -0.001197330453 -0.004433744001 12 0.005625710838 -0.009366222471 0.013312933709 13 -0.006839610442 -0.013296516979 -0.003116363553 14 0.005091125725 0.003359393060 0.007990059568 15 -0.001827336109 -0.001473958959 -0.001503398524 16 -0.020482170669 -0.014304734010 -0.018794487311 17 -0.009392313382 -0.002094167517 -0.004357398525 18 0.000386380270 0.000418604254 0.001628877896 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:42 2023 Module time: user time = 23.37 seconds = 0.39 minutes system time = 0.48 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 3705.60 seconds = 61.76 minutes system time = 81.09 seconds = 1.35 minutes total time = 368 seconds = 6.13 minutes Psi4 stopped on: Monday, 04 September 2023 02:37PM Psi4 wall time for execution: 0:00:08.28 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086, 2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:42 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02736 B = 0.00914 C = 0.00773 [cm^-1] Rotational constants: A = 820.20437 B = 274.15732 C = 231.80122 [MHz] Nuclear repulsion = 1200.435427368896853 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.943 GiB; user supplied 2.455 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2513 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.133 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7426862039E-04. Reciprocal condition number of the overlap matrix is 1.6770370763E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -773.15571225419080 -7.73156e+02 0.00000e+00 @DF-RKS iter 1: -772.27852733774171 8.77185e-01 4.38538e-03 DIIS/ADIIS @DF-RKS iter 2: -771.93125655327776 3.47271e-01 5.24651e-03 DIIS/ADIIS @DF-RKS iter 3: -773.25320613885333 -1.32195e+00 5.36882e-04 DIIS/ADIIS @DF-RKS iter 4: -773.26218539162301 -8.97925e-03 3.08275e-04 DIIS/ADIIS @DF-RKS iter 5: -773.26603133743117 -3.84595e-03 1.31708e-04 DIIS/ADIIS @DF-RKS iter 6: -773.26677666553564 -7.45328e-04 5.62781e-05 DIIS @DF-RKS iter 7: -773.26693127822875 -1.54613e-04 9.23245e-06 DIIS @DF-RKS iter 8: -773.26693416145986 -2.88323e-06 5.04684e-06 DIIS @DF-RKS iter 9: -773.26693539092901 -1.22947e-06 1.17157e-06 DIIS @DF-RKS iter 10: -773.26693545395904 -6.30300e-08 3.47840e-07 DIIS @DF-RKS iter 11: -773.26693545970136 -5.74232e-09 9.04679e-08 DIIS @DF-RKS iter 12: -773.26693546010358 -4.02224e-10 3.38606e-08 DIIS @DF-RKS iter 13: -773.26693546015304 -4.94538e-11 1.21832e-08 DIIS @DF-RKS iter 14: -773.26693546016054 -7.50333e-12 2.94358e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000837445 ; deviation = 8.374e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.354983 2A -14.353308 3A -14.351243 4A -14.351167 5A -14.304144 6A -14.302646 7A -14.293194 8A -10.237166 9A -10.232047 10A -10.214316 11A -10.214212 12A -10.212590 13A -10.212068 14A -10.204823 15A -10.174895 16A -10.170723 17A -10.154879 18A -1.004670 19A -0.950232 20A -0.944965 21A -0.932426 22A -0.892792 23A -0.875891 24A -0.838799 25A -0.779296 26A -0.727128 27A -0.725249 28A -0.705248 29A -0.676212 30A -0.652137 31A -0.582529 32A -0.576052 33A -0.562197 34A -0.545128 35A -0.523198 36A -0.513190 37A -0.496561 38A -0.490038 39A -0.486656 40A -0.485202 41A -0.467369 42A -0.459382 43A -0.439151 44A -0.433504 45A -0.428241 46A -0.422285 47A -0.401418 48A -0.392675 49A -0.375908 50A -0.373212 51A -0.367729 52A -0.359254 53A -0.355846 54A -0.329744 55A -0.308004 56A -0.287670 57A -0.277097 58A -0.262571 59A -0.206125 60A -0.199850 61A -0.147589 62A -0.135663 Virtual: 63A -0.004103 64A 0.030439 65A 0.043323 66A 0.048142 67A 0.052813 68A 0.056580 69A 0.080965 70A 0.086022 71A 0.092881 72A 0.098635 73A 0.104988 74A 0.114111 75A 0.115961 76A 0.122520 77A 0.131853 78A 0.140568 79A 0.153643 80A 0.156293 81A 0.169326 82A 0.182286 83A 0.208619 84A 0.214998 85A 0.228815 86A 0.237358 87A 0.246477 88A 0.249669 89A 0.280802 90A 0.289255 91A 0.298341 92A 0.334798 93A 0.354297 94A 0.360166 95A 0.372561 96A 0.400125 97A 0.403071 98A 0.420172 99A 0.425846 100A 0.446013 101A 0.447772 102A 0.448531 103A 0.453817 104A 0.464220 105A 0.468898 106A 0.478091 107A 0.481891 108A 0.494245 109A 0.498811 110A 0.510869 111A 0.516257 112A 0.521244 113A 0.534762 114A 0.543276 115A 0.554695 116A 0.561862 117A 0.568999 118A 0.570856 119A 0.580494 120A 0.584007 121A 0.591919 122A 0.600029 123A 0.605382 124A 0.614364 125A 0.618927 126A 0.624662 127A 0.634725 128A 0.638939 129A 0.644558 130A 0.647419 131A 0.655054 132A 0.663899 133A 0.667772 134A 0.683798 135A 0.693465 136A 0.706101 137A 0.715015 138A 0.718006 139A 0.738093 140A 0.744465 141A 0.749924 142A 0.754328 143A 0.769158 144A 0.781908 145A 0.789643 146A 0.812264 147A 0.826662 148A 0.833141 149A 0.852585 150A 0.864050 151A 0.873383 152A 0.874058 153A 0.883537 154A 0.896526 155A 0.908838 156A 0.928439 157A 0.937281 158A 0.946496 159A 0.956587 160A 0.972795 161A 0.986650 162A 0.988311 163A 0.997070 164A 1.007301 165A 1.011895 166A 1.025114 167A 1.032292 168A 1.040720 169A 1.047071 170A 1.052335 171A 1.061821 172A 1.070824 173A 1.082950 174A 1.089120 175A 1.098761 176A 1.107779 177A 1.130334 178A 1.137216 179A 1.149855 180A 1.171798 181A 1.187507 182A 1.191439 183A 1.251163 184A 1.265028 185A 1.295288 186A 1.296115 187A 1.320130 188A 1.331006 189A 1.339911 190A 1.359403 191A 1.391926 192A 1.405923 193A 1.413108 194A 1.427025 195A 1.433842 196A 1.442404 197A 1.456028 198A 1.462524 199A 1.482454 200A 1.489959 201A 1.492136 202A 1.505420 203A 1.523754 204A 1.544549 205A 1.548065 206A 1.556097 207A 1.566261 208A 1.579309 209A 1.587942 210A 1.593233 211A 1.600634 212A 1.612726 213A 1.619717 214A 1.625520 215A 1.639096 216A 1.641662 217A 1.644346 218A 1.647007 219A 1.659863 220A 1.671814 221A 1.686269 222A 1.692834 223A 1.705802 224A 1.711965 225A 1.719091 226A 1.740038 227A 1.753541 228A 1.762072 229A 1.772251 230A 1.782084 231A 1.789900 232A 1.812166 233A 1.830367 234A 1.830959 235A 1.842559 236A 1.846586 237A 1.870396 238A 1.879369 239A 1.892228 240A 1.924016 241A 1.927654 242A 1.936133 243A 1.948468 244A 1.965518 245A 1.977571 246A 1.986054 247A 1.987082 248A 2.007034 249A 2.015432 250A 2.030633 251A 2.044509 252A 2.055369 253A 2.068421 254A 2.074167 255A 2.081876 256A 2.091304 257A 2.110306 258A 2.114349 259A 2.125740 260A 2.144276 261A 2.160443 262A 2.173683 263A 2.182028 264A 2.212224 265A 2.228323 266A 2.250926 267A 2.263302 268A 2.292541 269A 2.319415 270A 2.352597 271A 2.361570 272A 2.377688 273A 2.382028 274A 2.409990 275A 2.433501 276A 2.437075 277A 2.448208 278A 2.456837 279A 2.466572 280A 2.489420 281A 2.517862 282A 2.529021 283A 2.538458 284A 2.548144 285A 2.572769 286A 2.604668 287A 2.611657 288A 2.621216 289A 2.634319 290A 2.648279 291A 2.655700 292A 2.683164 293A 2.706393 294A 2.727324 295A 2.738158 296A 2.754281 297A 2.773217 298A 2.781234 299A 2.817008 300A 2.885827 301A 2.895591 302A 2.923175 303A 2.929627 304A 2.942007 305A 2.969455 306A 2.996146 307A 3.006566 308A 3.012833 309A 3.048945 310A 3.186609 311A 3.361961 312A 3.404855 313A 3.410207 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.26693546016054 => Energetics <= Nuclear Repulsion Energy = 1200.4354273688968533 One-Electron Energy = -3432.7428580909513585 Two-Electron Energy = 1546.9359737644306279 DFT Exchange-Correlation Energy = -87.8681167925366537 Empirical Dispersion Energy = -0.0273617100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2669354601605392 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 1.9461553 0.1308177 2.0769730 Dipole Y : 0.2447854 0.0294568 0.2742422 Dipole Z : -0.0944052 -1.2150593 -1.3094644 Magnitude : 2.4705713 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:37:59 2023 Module time: user time = 176.74 seconds = 2.95 minutes system time = 4.45 seconds = 0.07 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 3883.85 seconds = 64.73 minutes system time = 85.59 seconds = 1.43 minutes total time = 385 seconds = 6.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:37:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 1200.435427368896853 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.148317044480 0.004620705525 0.032389674972 2 0.121446074295 -0.006354822922 -0.040748503477 3 0.041801965566 0.005184821900 -0.010301871421 4 -0.018552057872 -0.007412757732 -0.003583103375 5 -0.040233678254 -0.001445144027 0.015166993723 6 -0.002403524469 -0.001614813293 -0.000886981990 7 -0.009834116835 0.001868403170 0.014604574704 8 0.032329585932 0.014204675450 -0.003825477457 9 0.032050672170 0.005288181343 0.003925390593 10 0.002277961729 -0.012923904364 -0.007214276560 11 -0.013871594325 -0.004909347505 -0.006094574198 12 -0.002413366137 0.006463326039 0.004276648881 13 0.007437012595 -0.004935834451 0.004153711821 14 -0.001486742473 0.002289323469 -0.001344126144 15 0.003831764084 0.016240242070 0.007190553652 16 0.022682940257 0.011552668693 0.015903446919 17 0.005712856187 0.002927705209 0.007326815804 18 0.022167741770 0.001051057395 0.018471116221 19 -0.018361648590 -0.011048602607 -0.027284851144 20 0.000332820577 0.000893232967 0.001763835711 21 -0.020091765889 -0.001814259795 -0.024294623826 22 -0.001583727116 -0.000016578252 -0.001392657709 23 -0.009194022076 0.009447069808 -0.006069313676 24 0.027306688322 0.005657592152 0.016029598158 25 -0.009261110529 -0.001312689773 -0.005211438263 26 0.006767800292 -0.008972138998 0.013380058053 27 -0.006834805844 -0.011252664330 0.000389407036 28 0.005884879695 0.003220308566 0.007998406501 29 -0.001831775975 -0.001283538617 -0.001399778753 30 -0.019563013039 -0.013312203989 -0.019780821218 31 -0.008770164439 -0.002376985883 -0.005155433122 32 0.000545096847 0.000066949222 0.001622434703 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:08 2023 Module time: user time = 80.01 seconds = 1.33 minutes system time = 1.97 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 3964.22 seconds = 66.07 minutes system time = 87.57 seconds = 1.46 minutes total time = 394 seconds = 6.57 minutes Psi4 stopped on: Monday, 04 September 2023 02:38PM Psi4 wall time for execution: 0:00:25.95 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086, 2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:08 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Gh(N) 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 Gh(C) 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 Gh(H) 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 Gh(C) 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 Gh(C) 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 Gh(H) 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 Gh(C) 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 Gh(H) 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 Gh(N) 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 Gh(C) 4.859034706064 0.732565119690 0.481357866445 12.000000000000 Gh(H) 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 Gh(N) 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 Gh(N) 5.438755191515 3.258053897996 1.032990011603 14.003074004430 Gh(H) 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 Gh(H) 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 Gh(C) 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 Gh(H) 7.301952563630 3.428977549054 1.439960695811 1.007825032230 Gh(H) 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02736 B = 0.00914 C = 0.00773 [cm^-1] Rotational constants: A = 820.20437 B = 274.15732 C = 231.80122 [MHz] Nuclear repulsion = 297.404788614526126 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.943 GiB; user supplied 2.455 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2513 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.133 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7426862039E-04. Reciprocal condition number of the overlap matrix is 1.6770370763E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.58864610937684 -3.20589e+02 0.00000e+00 @DF-RKS iter 1: -320.38823774043055 2.00408e-01 3.00967e-03 DIIS/ADIIS @DF-RKS iter 2: -320.20960136793406 1.78636e-01 3.61662e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84576376622277 -6.36162e-01 2.90081e-04 DIIS/ADIIS @DF-RKS iter 4: -320.84837388628546 -2.61012e-03 1.62238e-04 DIIS/ADIIS @DF-RKS iter 5: -320.84940195062973 -1.02806e-03 5.38522e-05 DIIS @DF-RKS iter 6: -320.84950916561502 -1.07215e-04 2.39486e-05 DIIS @DF-RKS iter 7: -320.84953805093528 -2.88853e-05 2.86373e-06 DIIS @DF-RKS iter 8: -320.84953842318453 -3.72249e-07 9.59584e-07 DIIS @DF-RKS iter 9: -320.84953846444768 -4.12631e-08 2.90456e-07 DIIS @DF-RKS iter 10: -320.84953846829984 -3.85216e-09 4.74001e-08 DIIS @DF-RKS iter 11: -320.84953846841432 -1.14483e-10 2.51456e-08 DIIS @DF-RKS iter 12: -320.84953846844405 -2.97291e-11 6.08991e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000735786 ; deviation = 7.358e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.335894 2A -14.330590 3A -14.325106 4A -10.232083 5A -10.195425 6A -10.191026 7A -10.180854 8A -0.960295 9A -0.901433 10A -0.869482 11A -0.749832 12A -0.700618 13A -0.607162 14A -0.539416 15A -0.512668 16A -0.510208 17A -0.465515 18A -0.454608 19A -0.426399 20A -0.412704 21A -0.383525 22A -0.352708 23A -0.313235 24A -0.287016 25A -0.233326 26A -0.159887 Virtual: 27A 0.017648 28A 0.034556 29A 0.049170 30A 0.072882 31A 0.087189 32A 0.094597 33A 0.104477 34A 0.107408 35A 0.118857 36A 0.135092 37A 0.138349 38A 0.149804 39A 0.156943 40A 0.169865 41A 0.199059 42A 0.211138 43A 0.218104 44A 0.224201 45A 0.234649 46A 0.255219 47A 0.275411 48A 0.285608 49A 0.293148 50A 0.327316 51A 0.331680 52A 0.342025 53A 0.346375 54A 0.351675 55A 0.401319 56A 0.403998 57A 0.407233 58A 0.421308 59A 0.431719 60A 0.437740 61A 0.448293 62A 0.467733 63A 0.468784 64A 0.474352 65A 0.481531 66A 0.499073 67A 0.502996 68A 0.508366 69A 0.519509 70A 0.534326 71A 0.542638 72A 0.550055 73A 0.556274 74A 0.565754 75A 0.584213 76A 0.601415 77A 0.605102 78A 0.611144 79A 0.630326 80A 0.633090 81A 0.643937 82A 0.652620 83A 0.664338 84A 0.672013 85A 0.684883 86A 0.700590 87A 0.707698 88A 0.715266 89A 0.722488 90A 0.736149 91A 0.742788 92A 0.754686 93A 0.767191 94A 0.774466 95A 0.781517 96A 0.797638 97A 0.803296 98A 0.814003 99A 0.830689 100A 0.839887 101A 0.840304 102A 0.858299 103A 0.869565 104A 0.876378 105A 0.910057 106A 0.917923 107A 0.931501 108A 0.939328 109A 0.960511 110A 0.969735 111A 0.984571 112A 0.989845 113A 1.009468 114A 1.013927 115A 1.025321 116A 1.041108 117A 1.052082 118A 1.054229 119A 1.067750 120A 1.079610 121A 1.093867 122A 1.147552 123A 1.163046 124A 1.174130 125A 1.199487 126A 1.251243 127A 1.287367 128A 1.330443 129A 1.373157 130A 1.391703 131A 1.401706 132A 1.408103 133A 1.428944 134A 1.437144 135A 1.459886 136A 1.469983 137A 1.501735 138A 1.529223 139A 1.563722 140A 1.572148 141A 1.582694 142A 1.595252 143A 1.620591 144A 1.626500 145A 1.643352 146A 1.649606 147A 1.671506 148A 1.679446 149A 1.680807 150A 1.698747 151A 1.709690 152A 1.722105 153A 1.744230 154A 1.748691 155A 1.756514 156A 1.759069 157A 1.769569 158A 1.772265 159A 1.787589 160A 1.801168 161A 1.812538 162A 1.829292 163A 1.845901 164A 1.855766 165A 1.861814 166A 1.882212 167A 1.897209 168A 1.913893 169A 1.931420 170A 1.945747 171A 1.947816 172A 1.956360 173A 1.971345 174A 1.973069 175A 1.988086 176A 1.995771 177A 2.005872 178A 2.008939 179A 2.031059 180A 2.032552 181A 2.040660 182A 2.043587 183A 2.051148 184A 2.067372 185A 2.069653 186A 2.087534 187A 2.098602 188A 2.104727 189A 2.108293 190A 2.118208 191A 2.126886 192A 2.132354 193A 2.149015 194A 2.186295 195A 2.198472 196A 2.208555 197A 2.215988 198A 2.227316 199A 2.232511 200A 2.255460 201A 2.267056 202A 2.272705 203A 2.284843 204A 2.320496 205A 2.327862 206A 2.352326 207A 2.368723 208A 2.372731 209A 2.382363 210A 2.391184 211A 2.399977 212A 2.411666 213A 2.414119 214A 2.445108 215A 2.456663 216A 2.470139 217A 2.473114 218A 2.488013 219A 2.502442 220A 2.510801 221A 2.537099 222A 2.544583 223A 2.561088 224A 2.572031 225A 2.577260 226A 2.584975 227A 2.603110 228A 2.620381 229A 2.629148 230A 2.658292 231A 2.670538 232A 2.678979 233A 2.703989 234A 2.711522 235A 2.718470 236A 2.733661 237A 2.755731 238A 2.765162 239A 2.779393 240A 2.793537 241A 2.800142 242A 2.823570 243A 2.864914 244A 2.912151 245A 2.922901 246A 2.934219 247A 2.976664 248A 2.988089 249A 3.001713 250A 3.024295 251A 3.027290 252A 3.069895 253A 3.113423 254A 3.145905 255A 3.161222 256A 3.171435 257A 3.216994 258A 3.235391 259A 3.270931 260A 3.298428 261A 3.317457 262A 3.368299 263A 3.380982 264A 3.437714 265A 3.549601 266A 3.580344 267A 3.656878 268A 3.698915 269A 3.728333 270A 3.742344 271A 3.753761 272A 3.772234 273A 3.830202 274A 3.838492 275A 3.922678 276A 3.990570 277A 4.007986 278A 4.064203 279A 4.104343 280A 4.165760 281A 4.245994 282A 4.290816 283A 4.372460 284A 4.470648 285A 4.488748 286A 4.559387 287A 4.634807 288A 4.666358 289A 4.755915 290A 4.805779 291A 4.821776 292A 4.861112 293A 5.175492 294A 5.186955 295A 5.527890 296A 5.592244 297A 5.619374 298A 5.728745 299A 5.799961 300A 5.844692 301A 5.881336 302A 5.954886 303A 6.000603 304A 18.118908 305A 18.147138 306A 18.208862 307A 18.630057 308A 18.696877 309A 18.762522 310A 25.232467 311A 25.264741 312A 25.311667 313A 25.349552 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.84953846844405 => Energetics <= Nuclear Repulsion Energy = 297.4047886145261259 One-Electron Energy = -1022.9607481177571344 Two-Electron Energy = 441.2717237491867763 DFT Exchange-Correlation Energy = -36.5577924743998821 Empirical Dispersion Energy = -0.0075102400000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8495384684440523 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.2937301 -288.0713609 0.2223692 Dipole Y : 30.9340602 -30.5372438 0.3968164 Dipole Z : -29.7853363 29.3455203 -0.4398160 Magnitude : 0.6327318 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:23 2023 Module time: user time = 145.74 seconds = 2.43 minutes system time = 2.81 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 4111.48 seconds = 68.52 minutes system time = 90.43 seconds = 1.51 minutes total time = 409 seconds = 6.82 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.626712546820 0.849540627246 0.736755888441 12.000000000000 C -6.842262053020 0.913201330788 1.614217237728 12.000000000000 C -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 N -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 C -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 H -7.525764382597 2.499672415617 2.740385226966 1.007825032230 H -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 N -2.545442686502 2.515323711629 1.394610185471 14.003074004430 N -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 H -3.249769883945 4.245492821803 1.751198228527 1.007825032230 H -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 H -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 H -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 H -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 Gh(N) 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 Gh(C) 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 Gh(H) 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 Gh(C) 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 Gh(C) 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 Gh(H) 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 Gh(C) 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 Gh(H) 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 Gh(N) 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 Gh(C) 4.859034706064 0.732565119690 0.481357866445 12.000000000000 Gh(H) 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 Gh(N) 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 Gh(N) 5.438755191515 3.258053897996 1.032990011603 14.003074004430 Gh(H) 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 Gh(H) 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 Gh(C) 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 Gh(H) 7.301952563630 3.428977549054 1.439960695811 1.007825032230 Gh(H) 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 297.404788614526126 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.145446347773 0.006216060620 0.032476938330 2 0.120947663488 -0.005124420950 -0.040440606560 3 0.040808744684 0.003782508057 -0.010528245496 4 -0.020519615711 -0.008388399874 -0.002902282199 5 -0.038580478205 0.003327954259 0.015522416686 6 -0.002420206000 -0.001790699144 -0.000303638256 7 -0.005944739477 -0.001156706238 0.013376039233 8 0.027537949308 0.014831135111 -0.003515218414 9 0.026234151404 0.003742626434 0.006164212347 10 0.001249369213 -0.013430138873 -0.006526419008 11 -0.008841695948 -0.004712165944 -0.009586032058 12 -0.001970348621 0.005896674087 0.004470201785 13 0.007455832936 -0.005068187278 0.003374155734 14 -0.001928115906 0.001979518809 -0.001194929538 15 0.000290546070 -0.000101336440 0.000099208462 16 0.000031312596 -0.000030715701 0.000011416502 17 0.000259117656 0.000054018498 -0.000135273477 18 0.000033515139 0.000025097265 0.000004330390 19 0.000217801982 -0.000118808447 -0.000198654345 20 0.000009309739 0.000001757649 -0.000010148046 21 0.000012690570 -0.000000271406 0.000012785934 22 -0.000001224603 -0.000002976736 0.000000607804 23 0.000020584348 -0.000013316622 0.000009254332 24 0.000068251996 -0.000024851355 -0.000045178150 25 0.000000282260 0.000000462125 -0.000000740166 26 0.000173612522 0.000124497211 -0.000068020631 27 0.000016850707 0.000030350638 0.000025353980 28 0.000193216865 -0.000048919829 -0.000065468925 29 -0.000003601550 0.000005524694 0.000005332588 30 0.000061853036 0.000004333479 -0.000034187272 31 0.000000950941 -0.000000458989 0.000000213635 32 0.000004449779 -0.000003740755 -0.000002966605 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:31 2023 Module time: user time = 77.50 seconds = 1.29 minutes system time = 1.60 seconds = 0.03 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 4189.29 seconds = 69.82 minutes system time = 92.03 seconds = 1.53 minutes total time = 417 seconds = 6.95 minutes Psi4 stopped on: Monday, 04 September 2023 02:38PM Psi4 wall time for execution: 0:00:22.73 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.626712546820424, 0.8495406272460736, 0.7367558884414671, -6.8422620530197795, 0.9132013307878544, 1.6142172377279134, -7.608311105549825, -3.2656329968032716, 0.2302899740691022, -8.708284388924564, -1.1122043702632454, 1.379143099190179, -5.293970705160451, -3.3383264653784677, -0.6303177042534591, -7.5257643825967415, 2.4996724156169967, 2.7403852269656, -1.3719019248709374, 2.703323854731488, -0.09038842656039973, -2.5454426865024105, 2.5153237116285894, 1.3946101854713275, -3.6426913555036395, -1.211623673971055, -0.7226453252157895, -3.249769883945402, 4.245492821803377, 1.7511982285274263, -1.854552050108831, -1.7370668243492164, -0.3252030810157122, -4.474890933971785, -5.0897930329405705, -1.2924489917485948, -10.241578445929827, -0.5427474323315147, 0.3859958979264152, -8.85043579956298, -4.909290254759699, 0.11255332671625086, 2.0221051015442946, -2.293312703175942, -1.4003411097482, 3.5538827580043435, -4.159344333805979, -0.20357491539588293, 1.3395914429161428, 1.4383873345009903, -4.3477389848907215, 3.0963429289551487, 4.341446627970808, -2.6737060738674723, 3.115424720449396, 0.12345171879155932, -1.288008409723819, 2.4638937883909082, 5.711918392155008, -4.071039013918096, 5.257868601290673, -3.5636067318349136, 1.4872479843088184, 6.277360158440377, -5.0224015535364614, 2.516864522929548, 5.721294122885878, -1.0367025030748762, 2.2441797102953034, 4.859034706063857, 0.7325651196900559, 0.48135786644531675, 7.5948917716075055, -0.7932203477069956, 2.559160104274767, 1.753463921338002, 2.0141126468937776, -2.5672561903498967, 5.438755191514722, 3.258053897996301, 1.0329900116026187, 1.8090235778706447, -2.7847423687828914, -3.24549369147315, 5.686960298505694, 6.769780391869114, -0.9525866325277821, 4.801385092475121, 4.916245103844726, -0.974857806707998, 7.301952563630406, 3.428977549053936, 1.4399606958107165, 3.075543787514609, -6.12160316020011, -0.5974653548352579], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, False, False, False, False, False, False, False, False, False, False, False, False, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:31 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.626712546820 0.849540627246 0.736755888441 12.000000000000 Gh(C) -6.842262053020 0.913201330788 1.614217237728 12.000000000000 Gh(C) -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 Gh(N) -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 Gh(C) -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 Gh(H) -7.525764382597 2.499672415617 2.740385226966 1.007825032230 Gh(H) -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 Gh(N) -2.545442686502 2.515323711629 1.394610185471 14.003074004430 Gh(N) -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 Gh(H) -3.249769883945 4.245492821803 1.751198228527 1.007825032230 Gh(H) -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 Gh(H) -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 Gh(H) -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 Gh(H) -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02736 B = 0.00914 C = 0.00773 [cm^-1] Rotational constants: A = 820.20437 B = 274.15732 C = 231.80122 [MHz] Nuclear repulsion = 526.066395406225070 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.943 GiB; user supplied 2.455 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2513 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.5205 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.133 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7426862039E-04. Reciprocal condition number of the overlap matrix is 1.6770370763E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.48977308505062 -4.52490e+02 0.00000e+00 @DF-RKS iter 1: -451.85082507340940 6.38948e-01 3.25148e-03 DIIS/ADIIS @DF-RKS iter 2: -451.60520096261956 2.45624e-01 4.04683e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39694237214326 -7.91741e-01 4.00714e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40274026377057 -5.79789e-03 1.90144e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40432155043317 -1.58129e-03 5.60559e-05 DIIS @DF-RKS iter 6: -452.40439325634486 -7.17059e-05 3.93106e-05 DIIS @DF-RKS iter 7: -452.40447459408216 -8.13377e-05 4.19490e-06 DIIS @DF-RKS iter 8: -452.40447529995225 -7.05870e-07 1.88828e-06 DIIS @DF-RKS iter 9: -452.40447546165268 -1.61700e-07 3.49820e-07 DIIS @DF-RKS iter 10: -452.40447546670487 -5.05219e-09 1.55814e-07 DIIS @DF-RKS iter 11: -452.40447546777023 -1.06536e-09 6.79314e-08 DIIS @DF-RKS iter 12: -452.40447546800772 -2.37492e-10 1.19999e-08 DIIS @DF-RKS iter 13: -452.40447546801619 -8.46967e-12 4.05967e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 72.0000180728 ; deviation = 1.807e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339912 2A -14.339474 3A -14.339187 4A -14.337988 5A -10.223010 6A -10.219470 7A -10.203187 8A -10.201491 9A -10.201447 10A -10.200408 11A -0.991125 12A -0.936279 13A -0.931730 14A -0.879160 15A -0.767067 16A -0.715120 17A -0.692176 18A -0.639218 19A -0.563582 20A -0.550192 21A -0.532532 22A -0.510149 23A -0.482070 24A -0.476924 25A -0.454561 26A -0.445932 27A -0.421920 28A -0.411305 29A -0.363733 30A -0.361379 31A -0.356207 32A -0.348621 33A -0.293357 34A -0.264962 35A -0.185860 36A -0.133291 Virtual: 37A 0.008382 38A 0.037541 39A 0.050861 40A 0.060697 41A 0.062620 42A 0.081008 43A 0.094570 44A 0.103069 45A 0.112527 46A 0.122668 47A 0.126753 48A 0.129261 49A 0.142019 50A 0.164269 51A 0.181369 52A 0.187170 53A 0.205096 54A 0.226747 55A 0.237077 56A 0.245106 57A 0.250608 58A 0.269087 59A 0.292827 60A 0.296950 61A 0.304167 62A 0.315862 63A 0.341526 64A 0.347547 65A 0.381692 66A 0.385872 67A 0.404945 68A 0.408807 69A 0.413482 70A 0.417714 71A 0.436825 72A 0.441338 73A 0.456947 74A 0.464167 75A 0.472730 76A 0.478904 77A 0.489881 78A 0.497604 79A 0.509304 80A 0.515878 81A 0.521646 82A 0.530729 83A 0.539068 84A 0.554680 85A 0.559617 86A 0.569940 87A 0.581239 88A 0.586761 89A 0.593042 90A 0.603242 91A 0.614628 92A 0.622941 93A 0.625038 94A 0.632523 95A 0.639329 96A 0.654071 97A 0.665499 98A 0.671287 99A 0.682780 100A 0.691327 101A 0.696781 102A 0.714542 103A 0.724112 104A 0.730796 105A 0.750017 106A 0.755498 107A 0.760842 108A 0.765659 109A 0.772059 110A 0.795629 111A 0.800304 112A 0.812748 113A 0.836131 114A 0.840876 115A 0.858840 116A 0.868285 117A 0.889315 118A 0.900676 119A 0.921611 120A 0.933040 121A 0.949962 122A 0.958050 123A 0.969737 124A 0.986222 125A 0.999413 126A 1.006191 127A 1.013141 128A 1.027390 129A 1.035514 130A 1.044860 131A 1.057881 132A 1.059467 133A 1.071262 134A 1.081922 135A 1.090515 136A 1.102794 137A 1.144721 138A 1.149923 139A 1.163422 140A 1.185342 141A 1.261572 142A 1.276906 143A 1.305610 144A 1.328364 145A 1.340993 146A 1.404466 147A 1.413249 148A 1.418904 149A 1.428294 150A 1.439895 151A 1.446815 152A 1.454227 153A 1.500964 154A 1.507848 155A 1.546736 156A 1.558087 157A 1.569222 158A 1.576139 159A 1.591162 160A 1.596312 161A 1.617698 162A 1.628857 163A 1.646410 164A 1.648087 165A 1.651205 166A 1.655312 167A 1.669900 168A 1.677244 169A 1.679080 170A 1.697997 171A 1.709734 172A 1.722022 173A 1.734208 174A 1.743280 175A 1.759113 176A 1.761701 177A 1.780088 178A 1.781660 179A 1.788476 180A 1.803304 181A 1.812718 182A 1.841150 183A 1.846024 184A 1.858280 185A 1.866344 186A 1.878194 187A 1.901961 188A 1.931550 189A 1.938055 190A 1.950860 191A 1.956575 192A 1.962948 193A 1.971517 194A 1.980159 195A 1.985155 196A 1.997517 197A 2.007104 198A 2.013711 199A 2.020733 200A 2.040280 201A 2.063334 202A 2.074078 203A 2.082779 204A 2.090078 205A 2.100281 206A 2.106568 207A 2.118228 208A 2.126944 209A 2.140134 210A 2.145401 211A 2.156018 212A 2.175805 213A 2.183745 214A 2.201887 215A 2.210357 216A 2.227301 217A 2.236199 218A 2.248280 219A 2.270066 220A 2.282524 221A 2.306682 222A 2.316261 223A 2.341998 224A 2.360947 225A 2.367958 226A 2.377204 227A 2.393795 228A 2.400480 229A 2.404679 230A 2.412204 231A 2.427384 232A 2.446780 233A 2.454341 234A 2.466647 235A 2.470594 236A 2.479674 237A 2.492825 238A 2.509931 239A 2.530324 240A 2.536764 241A 2.547171 242A 2.563161 243A 2.570300 244A 2.592683 245A 2.618280 246A 2.635718 247A 2.645205 248A 2.658881 249A 2.665682 250A 2.680917 251A 2.711051 252A 2.743285 253A 2.764573 254A 2.769240 255A 2.786402 256A 2.797260 257A 2.804427 258A 2.882224 259A 2.903681 260A 2.920291 261A 2.922843 262A 2.929729 263A 2.950423 264A 2.963201 265A 2.981432 266A 3.008578 267A 3.017957 268A 3.038200 269A 3.110128 270A 3.142272 271A 3.212552 272A 3.298612 273A 3.329392 274A 3.371827 275A 3.375229 276A 3.420377 277A 3.432894 278A 3.580607 279A 3.624940 280A 3.626059 281A 3.652196 282A 3.712169 283A 3.736607 284A 3.755246 285A 3.830242 286A 3.877619 287A 3.922227 288A 4.023899 289A 4.116201 290A 4.157543 291A 4.289158 292A 4.362125 293A 4.392392 294A 4.527553 295A 4.631889 296A 4.772509 297A 4.797275 298A 4.851828 299A 5.307383 300A 5.529932 301A 5.657660 302A 5.827713 303A 5.881129 304A 5.903565 305A 6.002726 306A 6.090240 307A 18.108751 308A 18.156112 309A 18.577734 310A 18.691533 311A 25.233907 312A 25.301787 313A 25.361475 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40447546801619 => Energetics <= Nuclear Repulsion Energy = 526.0663954062250696 One-Electron Energy = -1655.4356290952891868 Two-Electron Energy = 728.2648898737380705 DFT Exchange-Correlation Energy = -51.2882556826901492 Empirical Dispersion Energy = -0.0118759700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4044754680160736 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -287.0703689 288.2021786 1.1318097 Dipole Y : -30.7517205 30.5667006 -0.1850198 Dipole Z : 29.7216271 -30.5605795 -0.8389525 Magnitude : 1.4209387 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:46 2023 Module time: user time = 155.13 seconds = 2.59 minutes system time = 3.23 seconds = 0.05 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 4345.61 seconds = 72.43 minutes system time = 95.30 seconds = 1.59 minutes total time = 432 seconds = 7.20 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.626712546820 0.849540627246 0.736755888441 12.000000000000 Gh(C) -6.842262053020 0.913201330788 1.614217237728 12.000000000000 Gh(C) -7.608311105550 -3.265632996803 0.230289974069 12.000000000000 Gh(N) -8.708284388925 -1.112204370263 1.379143099190 14.003074004430 Gh(C) -5.293970705160 -3.338326465378 -0.630317704253 12.000000000000 Gh(H) -7.525764382597 2.499672415617 2.740385226966 1.007825032230 Gh(H) -1.371901924871 2.703323854731 -0.090388426560 1.007825032230 Gh(N) -2.545442686502 2.515323711629 1.394610185471 14.003074004430 Gh(N) -3.642691355504 -1.211623673971 -0.722645325216 14.003074004430 Gh(H) -3.249769883945 4.245492821803 1.751198228527 1.007825032230 Gh(H) -1.854552050109 -1.737066824349 -0.325203081016 1.007825032230 Gh(H) -4.474890933972 -5.089793032941 -1.292448991749 1.007825032230 Gh(H) -10.241578445930 -0.542747432332 0.385995897926 1.007825032230 Gh(H) -8.850435799563 -4.909290254760 0.112553326716 1.007825032230 N 2.022105101544 -2.293312703176 -1.400341109748 14.003074004430 C 3.553882758004 -4.159344333806 -0.203574915396 12.000000000000 H 1.339591442916 1.438387334501 -4.347738984891 1.007825032230 C 3.096342928955 4.341446627971 -2.673706073867 12.000000000000 C 3.115424720449 0.123451718792 -1.288008409724 12.000000000000 H 2.463893788391 5.711918392155 -4.071039013918 1.007825032230 C 5.257868601291 -3.563606731835 1.487247984309 12.000000000000 H 6.277360158440 -5.022401553536 2.516864522930 1.007825032230 N 5.721294122886 -1.036702503075 2.244179710295 14.003074004430 C 4.859034706064 0.732565119690 0.481357866445 12.000000000000 H 7.594891771608 -0.793220347707 2.559160104275 1.007825032230 N 1.753463921338 2.014112646894 -2.567256190350 14.003074004430 N 5.438755191515 3.258053897996 1.032990011603 14.003074004430 H 1.809023577871 -2.784742368783 -3.245493691473 1.007825032230 H 5.686960298506 6.769780391869 -0.952586632528 1.007825032230 C 4.801385092475 4.916245103845 -0.974857806708 12.000000000000 H 7.301952563630 3.428977549054 1.439960695811 1.007825032230 H 3.075543787515 -6.121603160200 -0.597465354835 1.007825032230 Nuclear repulsion = 526.066395406225070 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661297 Total Blocks = 4748 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000086923818 0.000030099613 -0.000065580968 2 -0.000019951135 -0.000002375596 0.000030922986 3 -0.000015542806 -0.000003799213 0.000009278500 4 0.000002917684 -0.000000959085 -0.000002183944 5 -0.000038238138 0.000006136074 -0.000018370491 6 0.000001985941 0.000001753350 -0.000000699046 7 -0.000343237647 0.000307683416 0.000390573530 8 -0.000085640835 -0.000122101846 0.000217306862 9 -0.000211985727 0.000034323882 -0.000113675084 10 -0.000044385105 0.000005895026 0.000029137182 11 -0.000414368419 0.000040025392 0.000815078242 12 -0.000060500042 -0.000026412729 0.000013006938 13 -0.000000235232 -0.000000170223 0.000000021155 14 0.000000089412 -0.000000089057 -0.000000277894 15 0.002596921061 0.015980398935 0.007228398421 16 0.024584216176 0.009362729607 0.017492994954 17 0.004684251079 0.002770811254 0.007369668313 18 0.024054302616 0.003558902108 0.017954624756 19 -0.014884507284 -0.010616509564 -0.026830369471 20 0.000318843984 0.000680239428 0.001741657056 21 -0.020854486096 -0.000925068956 -0.024360994249 22 -0.001628418021 0.000077337375 -0.001583638238 23 -0.009102822697 0.009573379448 -0.008765968993 24 0.026851514159 0.006026299365 0.018782230868 25 -0.009720678404 -0.001225442306 -0.004663633726 26 0.005905231024 -0.009089864066 0.012098507476 27 -0.006385738326 -0.012331469591 -0.002005539904 28 0.005713028329 0.003287453602 0.007487347682 29 -0.001825831530 -0.001402350867 -0.001487688122 30 -0.020265155340 -0.014101819737 -0.018708864753 31 -0.009187236975 -0.002198267325 -0.004658286719 32 0.000464556739 0.000285351192 0.001614917694 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:55 2023 Module time: user time = 79.77 seconds = 1.33 minutes system time = 1.64 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 4425.66 seconds = 73.76 minutes system time = 96.96 seconds = 1.62 minutes total time = 441 seconds = 7.35 minutes Psi4 stopped on: Monday, 04 September 2023 02:38PM Psi4 wall time for execution: 0:00:23.80 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 -773.246860726733 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 -773.259782250433 -0.012921523700 -8.108378537543 -0.012921523700 -8.108378537543 ----------------------------------------- OPTKING 3.0: for geometry optimizations By R.A. King, Bethel University with contributions from A.V. Copan, J. Cayton, A. Heide ----------------------------------------- ===> Fragment 1 <== Z (Atomic Numbers) Masses Geom 6.000000 12.000000 -4.62671255 0.84954063 0.73675589 6.000000 12.000000 -6.84226205 0.91320133 1.61421724 6.000000 12.000000 -7.60831111 -3.26563300 0.23028997 7.000000 14.003074 -8.70828439 -1.11220437 1.37914310 6.000000 12.000000 -5.29397071 -3.33832647 -0.63031770 1.000000 1.007825 -7.52576438 2.49967242 2.74038523 1.000000 1.007825 -1.37190192 2.70332385 -0.09038843 7.000000 14.003074 -2.54544269 2.51532371 1.39461019 7.000000 14.003074 -3.64269136 -1.21162367 -0.72264533 1.000000 1.007825 -3.24976988 4.24549282 1.75119823 1.000000 1.007825 -1.85455205 -1.73706682 -0.32520308 1.000000 1.007825 -4.47489093 -5.08979303 -1.29244899 1.000000 1.007825 -10.24157845 -0.54274743 0.38599590 1.000000 1.007825 -8.85043580 -4.90929025 0.11255333 7.000000 14.003074 2.02210510 -2.29331270 -1.40034111 6.000000 12.000000 3.55388276 -4.15934433 -0.20357492 1.000000 1.007825 1.33959144 1.43838733 -4.34773898 6.000000 12.000000 3.09634293 4.34144663 -2.67370607 6.000000 12.000000 3.11542472 0.12345172 -1.28800841 1.000000 1.007825 2.46389379 5.71191839 -4.07103901 6.000000 12.000000 5.25786860 -3.56360673 1.48724798 1.000000 1.007825 6.27736016 -5.02240155 2.51686452 7.000000 14.003074 5.72129412 -1.03670250 2.24417971 6.000000 12.000000 4.85903471 0.73256512 0.48135787 1.000000 1.007825 7.59489177 -0.79322035 2.55916010 7.000000 14.003074 1.75346392 2.01411265 -2.56725619 7.000000 14.003074 5.43875519 3.25805390 1.03299001 1.000000 1.007825 1.80902358 -2.78474237 -3.24549369 1.000000 1.007825 5.68696030 6.76978039 -0.95258663 6.000000 12.000000 4.80138509 4.91624510 -0.97485781 1.000000 1.007825 7.30195256 3.42897755 1.43996070 1.000000 1.007825 3.07554379 -6.12160316 -0.59746535 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -4.626713 -2.448351 Y(1) = 0.849541 0.449558 Z(1) = 0.736756 0.389874 X(2) = -6.842262 -3.620769 Y(2) = 0.913201 0.483245 Z(2) = 1.614217 0.854207 X(3) = -7.608311 -4.026145 Y(3) = -3.265633 -1.728099 Z(3) = 0.230290 0.121864 X(4) = -8.708284 -4.608226 Y(4) = -1.112204 -0.588553 Z(4) = 1.379143 0.729811 X(5) = -5.293971 -2.801449 Y(5) = -3.338326 -1.766566 Z(5) = -0.630318 -0.333550 X(6) = -7.525764 -3.982463 Y(6) = 2.499672 1.322770 Z(6) = 2.740385 1.450149 X(7) = -1.371902 -0.725979 Y(7) = 2.703324 1.430537 Z(7) = -0.090388 -0.047831 X(8) = -2.545443 -1.346990 Y(8) = 2.515324 1.331052 Z(8) = 1.394610 0.737996 X(9) = -3.642691 -1.927629 Y(9) = -1.211624 -0.641164 Z(9) = -0.722645 -0.382407 X(10) = -3.249770 -1.719704 Y(10) = 4.245493 2.246618 Z(10) = 1.751198 0.926694 X(11) = -1.854552 -0.981387 Y(11) = -1.737067 -0.919216 Z(11) = -0.325203 -0.172090 X(12) = -4.474891 -2.368010 Y(12) = -5.089793 -2.693402 Z(12) = -1.292449 -0.683935 X(13) = -10.241578 -5.419610 Y(13) = -0.542747 -0.287210 Z(13) = 0.385996 0.204260 X(14) = -8.850436 -4.683449 Y(14) = -4.909290 -2.597885 Z(14) = 0.112553 0.059561 X(15) = 2.022105 1.070052 Y(15) = -2.293313 -1.213569 Z(15) = -1.400341 -0.741029 X(16) = 3.553883 1.880634 Y(16) = -4.159344 -2.201030 Z(16) = -0.203575 -0.107727 X(17) = 1.339591 0.708881 Y(17) = 1.438387 0.761162 Z(17) = -4.347739 -2.300724 X(18) = 3.096343 1.638514 Y(18) = 4.341447 2.297395 Z(18) = -2.673706 -1.414864 X(19) = 3.115425 1.648612 Y(19) = 0.123452 0.065328 Z(19) = -1.288008 -0.681585 X(20) = 2.463894 1.303836 Y(20) = 5.711918 3.022617 Z(20) = -4.071039 -2.154301 X(21) = 5.257869 2.782344 Y(21) = -3.563607 -1.885779 Z(21) = 1.487248 0.787018 X(22) = 6.277360 3.321836 Y(22) = -5.022402 -2.657740 Z(22) = 2.516865 1.331867 X(23) = 5.721294 3.027578 Y(23) = -1.036703 -0.548599 Z(23) = 2.244180 1.187569 X(24) = 4.859035 2.571290 Y(24) = 0.732565 0.387657 Z(24) = 0.481358 0.254724 X(25) = 7.594892 4.019044 Y(25) = -0.793220 -0.419754 Z(25) = 2.559160 1.354249 X(26) = 1.753464 0.927893 Y(26) = 2.014113 1.065823 Z(26) = -2.567256 -1.358533 X(27) = 5.438755 2.878065 Y(27) = 3.258054 1.724088 Z(27) = 1.032990 0.546635 X(28) = 1.809024 0.957294 Y(28) = -2.784742 -1.473622 Z(28) = -3.245494 -1.717441 X(29) = 5.686960 3.009410 Y(29) = 6.769780 3.582414 Z(29) = -0.952587 -0.504087 X(30) = 4.801385 2.540784 Y(30) = 4.916245 2.601565 Z(30) = -0.974858 -0.515873 X(31) = 7.301953 3.864027 Y(31) = 3.428978 1.814537 Z(31) = 1.439961 0.761994 X(32) = 3.075544 1.627508 Y(32) = -6.121603 -3.239413 Z(32) = -0.597465 -0.316165 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -2.44835 1.22217 0.04014 -2.40821 Y(1) 0.44956 -0.03905 -0.01500 0.43456 Z(1) 0.38987 -0.26622 0.00244 0.39231 X(2) -3.62077 -1.00116 -0.02691 -3.64768 Y(2) 0.48325 0.05320 0.01026 0.49351 Z(2) 0.85421 0.33638 -0.00049 0.85372 X(3) -4.02614 -0.34492 -0.01778 -4.04393 Y(3) -1.72810 -0.04289 -0.00278 -1.73088 Z(3) 0.12186 0.08490 -0.00214 0.11972 X(4) -4.60823 0.15159 -0.00106 -4.60929 Y(4) -0.58855 0.06042 0.00136 -0.58719 Z(4) 0.72981 0.03021 -0.01130 0.71851 X(5) -2.80145 0.33253 0.01362 -2.78782 Y(5) -1.76657 0.01306 -0.01190 -1.77847 Z(5) -0.33355 -0.12364 -0.00273 -0.33628 X(6) -3.98246 0.01973 -0.00420 -3.98666 Y(6) 1.32277 0.01336 0.01603 1.33880 Z(6) 1.45015 0.00713 0.02108 1.47123 X(7) -0.72598 0.07782 0.02715 -0.69883 Y(7) 1.43054 -0.01313 -0.00886 1.42167 Z(7) -0.04783 -0.11548 0.00274 -0.04509 X(8) -1.34699 -0.26990 -0.00694 -1.35393 Y(8) 1.33105 -0.11743 0.01670 1.34776 Z(8) 0.73800 0.03440 -0.01556 0.72244 X(9) -1.92763 -0.27312 -0.00197 -1.92960 Y(9) -0.64116 -0.04307 -0.01329 -0.65445 Z(9) -0.38241 -0.03105 0.00537 -0.37704 X(10) -1.71970 -0.02020 -0.00116 -1.72086 Y(10) 2.24662 0.10640 0.01977 2.26639 Z(10) 0.92669 0.05875 0.00651 0.93320 X(11) -0.98139 0.11051 0.01936 -0.96203 Y(11) -0.91922 0.04133 0.01499 -0.90423 Z(11) -0.17209 0.05286 -0.00462 -0.17671 X(12) -2.36801 0.01926 0.01048 -2.35753 Y(12) -2.69340 -0.05376 -0.01865 -2.71205 Z(12) -0.68393 -0.03509 -0.01528 -0.69922 X(13) -5.41961 -0.06103 -0.01776 -5.43737 Y(13) -0.28721 0.04064 0.00219 -0.28502 Z(13) 0.20426 -0.03454 0.00603 0.21029 X(14) -4.68345 0.01209 -0.00871 -4.69216 Y(14) -2.59788 -0.01891 -0.01027 -2.60816 Z(14) 0.05956 0.01100 0.00434 0.06390 X(15) 1.07005 -0.02845 -0.00366 1.06639 Y(15) -1.21357 -0.13943 -0.02407 -1.23764 Z(15) -0.74103 -0.06050 -0.00677 -0.74780 X(16) 1.88063 -0.19002 -0.00883 1.87180 Y(16) -2.20103 -0.09098 -0.01225 -2.21328 Z(16) -0.10773 -0.13479 0.00038 -0.10735 X(17) 0.70888 -0.04063 -0.01255 0.69633 Y(17) 0.76116 -0.02484 -0.00711 0.75406 Z(17) -2.30072 -0.06597 -0.01857 -2.31929 X(18) 1.63851 -0.18803 -0.01183 1.62669 Y(18) 2.29739 -0.01287 0.01097 2.30836 Z(18) -1.41486 -0.15188 -0.00457 -1.41943 X(19) 1.64861 0.14742 -0.01755 1.63106 Y(19) 0.06533 0.08995 0.00697 0.07230 Z(19) -0.68158 0.23079 0.02720 -0.65438 X(20) 1.30384 -0.00188 -0.00665 1.29718 Y(20) 3.02262 -0.00684 0.00886 3.03148 Z(20) -2.15430 -0.01528 -0.01487 -2.16917 X(21) 2.78234 0.16768 0.00610 2.78844 Y(21) -1.88578 0.01292 -0.01113 -1.89691 Z(21) 0.78702 0.20039 0.00892 0.79594 X(22) 3.32184 0.01283 0.01241 3.33424 Y(22) -2.65774 -0.00023 -0.01186 -2.66960 Z(22) 1.33187 0.01233 0.00865 1.34052 X(23) 3.02758 0.07753 0.01662 3.04420 Y(23) -0.54860 -0.07897 -0.01697 -0.56557 Z(23) 1.18757 0.06055 0.00709 1.19466 X(24) 2.57129 -0.22506 -0.02725 2.54404 Y(24) 0.38766 -0.05008 0.00219 0.38985 Z(24) 0.25472 -0.14257 0.01078 0.26551 X(25) 4.01904 0.07786 0.01622 4.03527 Y(25) -0.41975 0.01059 0.00515 -0.41461 Z(25) 1.35425 0.04104 0.01725 1.37149 X(26) 0.92789 -0.05202 -0.01101 0.91689 Y(26) 1.06582 0.07722 0.01668 1.08250 Z(26) -1.35853 -0.12080 -0.01905 -1.37758 X(27) 2.87807 0.06019 0.01471 2.89277 Y(27) 1.72409 0.10091 0.01962 1.74371 Z(27) 0.54663 0.00615 -0.00261 0.54402 X(28) 0.95729 -0.04177 -0.01751 0.93978 Y(28) -1.47362 -0.02753 -0.00723 -1.48085 Z(28) -1.71744 -0.07058 -0.02001 -1.73745 X(29) 3.00941 0.01507 0.01202 3.02143 Y(29) 3.58241 0.01121 0.01514 3.59755 Z(29) -0.50409 0.01171 0.00064 -0.50345 X(30) 2.54078 0.16347 0.00446 2.54525 Y(30) 2.60156 0.11138 0.01482 2.61638 Z(30) -0.51587 0.16339 0.00195 -0.51392 X(31) 3.86403 0.07395 0.01508 3.87911 Y(31) 1.81454 0.01872 0.00614 1.82067 Z(31) 0.76199 0.04000 0.01498 0.77697 X(32) 1.62751 -0.00381 -0.00502 1.62249 Y(32) -3.23941 -0.00168 -0.01654 -3.25596 Z(32) -0.31617 -0.01351 -0.00773 -0.32389 ------------------------------------------------------------------------------- ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). ---------------------------------------------------------------------------------------------- Step Total Energy Delta E Max Force RMS Force Max Disp RMS Disp ---------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ---------------------------------------------------------------------------------------------- 5 -773.25978225 1.78e-02 1.48e-01 2.39e-02 o 7.59e-02 2.55e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) C -2.4082060842 0.4345608780 0.3923110215 C -3.6476802615 0.4935091411 0.8537213615 C -4.0439268032 -1.7308791218 0.1197243468 N -4.6092876500 -0.5871895647 0.7185095242 C -2.7878245803 -1.7784677516 -0.3362802268 H -3.9866635817 1.3387986476 1.4712335471 H -0.6988274279 1.4216738870 -0.0450873313 N -1.3539267830 1.3477566767 0.7224379662 N -1.9295995081 -0.6544533975 -0.3770355077 H -1.7208603415 2.2663858648 0.9332032134 H -0.9620290809 -0.9042287464 -0.1767063646 H -2.3575299105 -2.7120479247 -0.6992183061 H -5.4373729158 -0.2850155516 0.2102894187 H -4.6921617215 -2.6081566549 0.0639039638 N 1.0663935182 -1.2376396812 -0.7477987925 C 1.8718031992 -2.2132803507 -0.1073490371 H 0.6963307289 0.7540559576 -2.3192917667 C 1.6266881931 2.3083647915 -1.4194326090 C 1.6310639640 0.0723017224 -0.6543829516 H 1.2971814979 3.0314817872 -2.1691710943 C 2.7884425693 -1.8969051914 0.7959388259 H 3.3342426350 -2.6696026467 1.3405162539 N 3.0441996932 -0.5655728938 1.1946592438 C 2.5440409245 0.3898481801 0.2655067215 H 4.0352658686 -0.4146074729 1.3714944440 N 0.9168851540 1.0825015382 -1.3775844250 N 2.8927724826 1.7437100606 0.5440227513 H 0.9397838111 -1.4808538093 -1.7374484783 H 3.0214335703 3.5975497810 -0.5034508284 C 2.5452465616 2.6163802486 -0.5139224265 H 3.8791117940 1.8206725743 0.7769705159 H 1.6224895664 -3.2559558011 -0.3238933072 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: C -2.408206084171 0.434560877971 0.392311021530 C -3.647680261532 0.493509141099 0.853721361505 C -4.043926803211 -1.730879121764 0.119724346764 N -4.609287650002 -0.587189564703 0.718509524234 C -2.787824580265 -1.778467751576 -0.336280226784 H -3.986663581663 1.338798647616 1.471233547131 H -0.698827427868 1.421673887024 -0.045087331321 N -1.353926782975 1.347756676706 0.722437966173 N -1.929599508101 -0.654453397484 -0.377035507685 H -1.720860341496 2.266385864821 0.933203213350 H -0.962029080944 -0.904228746376 -0.176706364601 H -2.357529910475 -2.712047924657 -0.699218306148 H -5.437372915842 -0.285015551565 0.210289418704 H -4.692161721501 -2.608156654889 0.063903963796 N 1.066393518233 -1.237639681217 -0.747798792537 C 1.871803199217 -2.213280350700 -0.107349037103 H 0.696330728890 0.754055957563 -2.319291766745 C 1.626688193150 2.308364791472 -1.419432608954 C 1.631063963952 0.072301722398 -0.654382951554 H 1.297181497855 3.031481787194 -2.169171094260 C 2.788442569325 -1.896905191444 0.795938825865 H 3.334242635021 -2.669602646663 1.340516253855 N 3.044199693158 -0.565572893829 1.194659243766 C 2.544040924466 0.389848180078 0.265506721475 H 4.035265868620 -0.414607472936 1.371494443958 N 0.916885154036 1.082501538236 -1.377584424959 N 2.892772482611 1.743710060641 0.544022751329 H 0.939783811145 -1.480853809336 -1.737448478333 H 3.021433570310 3.597549780965 -0.503450828444 C 2.545246561640 2.616380248563 -0.513922426541 H 3.879111793971 1.820672574294 0.776970515897 H 1.622489566424 -3.255955801135 -0.323893307244 Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C4H7N3', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:55 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.12350 B = 0.01666 C = 0.01479 [cm^-1] Rotational constants: A = 3702.39652 B = 499.54322 C = 443.44506 [MHz] Nuclear repulsion = 295.935583825078140 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295537 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.092 GiB; user supplied 4.674 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4785 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.0289 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 0.914 [GiB]. Minimum eigenvalue in the overlap matrix is 1.3190205831E-03. Reciprocal condition number of the overlap matrix is 2.3430187422E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 133 133 ------------------------- Total 133 133 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53539835090317 -3.20535e+02 0.00000e+00 @DF-RKS iter 1: -320.40641387883323 1.28984e-01 7.04958e-03 DIIS/ADIIS @DF-RKS iter 2: -320.24441766142411 1.61996e-01 8.40535e-03 DIIS/ADIIS @DF-RKS iter 3: -320.85643356887743 -6.12016e-01 7.34616e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85854017722687 -2.10661e-03 5.21793e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86069384681201 -2.15367e-03 1.60616e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86090009950163 -2.06253e-04 6.56089e-05 DIIS @DF-RKS iter 7: -320.86093623924131 -3.61397e-05 4.57087e-06 DIIS @DF-RKS iter 8: -320.86093636834067 -1.29099e-07 2.50536e-06 DIIS @DF-RKS iter 9: -320.86093641727524 -4.89346e-08 6.87931e-07 DIIS @DF-RKS iter 10: -320.86093642097472 -3.69948e-09 1.59501e-07 DIIS @DF-RKS iter 11: -320.86093642116066 -1.85935e-10 6.80653e-08 DIIS @DF-RKS iter 12: -320.86093642119766 -3.70051e-11 1.68471e-08 DIIS @DF-RKS iter 13: -320.86093642119965 -1.98952e-12 5.20957e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 51.9999862280 ; deviation = -1.377e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.337933 2A -14.333129 3A -14.322448 4A -10.237181 5A -10.198529 6A -10.193841 7A -10.181634 8A -0.960792 9A -0.901402 10A -0.871902 11A -0.738189 12A -0.687721 13A -0.611190 14A -0.537087 15A -0.514319 16A -0.508821 17A -0.466560 18A -0.452708 19A -0.425450 20A -0.406005 21A -0.384189 22A -0.359384 23A -0.312514 24A -0.284888 25A -0.225022 26A -0.148610 Virtual: 27A 0.027707 28A 0.049935 29A 0.064084 30A 0.087671 31A 0.102527 32A 0.110327 33A 0.112212 34A 0.143797 35A 0.147095 36A 0.210166 37A 0.230897 38A 0.264743 39A 0.329012 40A 0.336605 41A 0.405757 42A 0.425819 43A 0.443351 44A 0.473255 45A 0.481824 46A 0.492660 47A 0.522118 48A 0.534488 49A 0.543009 50A 0.569934 51A 0.593138 52A 0.598835 53A 0.606740 54A 0.622870 55A 0.628272 56A 0.654991 57A 0.670000 58A 0.691084 59A 0.708989 60A 0.764639 61A 0.773303 62A 0.793856 63A 0.824371 64A 0.830919 65A 0.845584 66A 0.871228 67A 0.893971 68A 0.908178 69A 0.957097 70A 0.978898 71A 1.014166 72A 1.026382 73A 1.033280 74A 1.060219 75A 1.075034 76A 1.139468 77A 1.158923 78A 1.232238 79A 1.281558 80A 1.320376 81A 1.359623 82A 1.395340 83A 1.434280 84A 1.452925 85A 1.462182 86A 1.492203 87A 1.529968 88A 1.556114 89A 1.566874 90A 1.585276 91A 1.610400 92A 1.630865 93A 1.655261 94A 1.664273 95A 1.701704 96A 1.733033 97A 1.744786 98A 1.752718 99A 1.805228 100A 1.813498 101A 1.836854 102A 1.883883 103A 1.942225 104A 1.952903 105A 1.969919 106A 2.005090 107A 2.018974 108A 2.036918 109A 2.049846 110A 2.083615 111A 2.102056 112A 2.139016 113A 2.173282 114A 2.235259 115A 2.306381 116A 2.367045 117A 2.401338 118A 2.444573 119A 2.493579 120A 2.529162 121A 2.568233 122A 2.581785 123A 2.608201 124A 2.641870 125A 2.693420 126A 2.716512 127A 2.768817 128A 2.835106 129A 2.854005 130A 2.945447 131A 2.978997 132A 3.131071 133A 3.373772 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86093642119965 => Energetics <= Nuclear Repulsion Energy = 295.9355838250781403 One-Electron Energy = -1020.1344220873431823 Two-Electron Energy = 439.8599729023356986 DFT Exchange-Correlation Energy = -36.5145554512702688 Empirical Dispersion Energy = -0.0075156100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8609364211996535 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.4206825 -288.0527843 0.3678982 Dipole Y : 31.0746590 -30.6654468 0.4092122 Dipole Z : -29.5109121 29.0675047 -0.4434074 Magnitude : 0.7066922 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:38:59 2023 Module time: user time = 39.86 seconds = 0.66 minutes system time = 0.44 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 4470.51 seconds = 74.51 minutes system time = 97.60 seconds = 1.63 minutes total time = 445 seconds = 7.42 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:38:59 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Nuclear repulsion = 295.935583825078140 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 63 Number of basis functions: 133 Number of Cartesian functions: 140 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 231 Number of basis functions: 651 Number of Cartesian functions: 742 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 295537 Total Blocks = 2224 Max Points = 256 Max Functions = 133 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.041415175879 -0.007199840663 0.000274560159 2 0.032107047897 -0.004010162392 -0.012981100637 3 0.002373594773 0.006022562050 0.001776174417 4 -0.007842150076 -0.010459786671 -0.003350094915 5 -0.001093438718 0.009950551991 0.003849333617 6 -0.002743009400 0.003786492861 0.004246863662 7 -0.002682496053 -0.003432985907 0.007779412103 8 0.016130027064 0.015116581410 -0.001378586954 9 0.001124911544 0.000617951141 0.004806196782 10 0.000614781522 -0.006334317485 -0.002470665361 11 -0.000198047663 -0.002552795685 -0.004794554766 12 0.000307065629 0.000181460852 0.001359080452 13 0.004456933540 -0.002336057148 0.001617051456 14 -0.001126583445 0.000666201845 -0.000727197696 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:00 2023 Module time: user time = 12.86 seconds = 0.21 minutes system time = 0.24 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 4483.65 seconds = 74.73 minutes system time = 97.85 seconds = 1.63 minutes total time = 446 seconds = 7.43 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:04.97 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0], 'fragment_multiplicities': [1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17]], 'geometry': [2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C6H8N4', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 9, 12-13 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 2, 4-5, 7, 10, 16 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.03494 B = 0.02126 C = 0.01539 [cm^-1] Rotational constants: A = 1047.36877 B = 637.28411 C = 461.26222 [MHz] Nuclear repulsion = 522.386863370470564 Charge = 0 Multiplicity = 1 Electrons = 72 Nalpha = 36 Nbeta = 36 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375722 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 9, 12-13 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 2, 4-5, 7, 10, 16 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 3, 6, 8, 11, 14-15, 17-18 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.220 GiB; user supplied 4.165 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 4265 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.5988 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.423 [GiB]. Minimum eigenvalue in the overlap matrix is 9.7161430802E-04. Reciprocal condition number of the overlap matrix is 1.7151031676E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 180 180 ------------------------- Total 180 180 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -452.33927838765300 -4.52339e+02 0.00000e+00 @DF-RKS iter 1: -451.86463438088731 4.74644e-01 5.58605e-03 DIIS/ADIIS @DF-RKS iter 2: -451.66219298847193 2.02441e-01 6.77402e-03 DIIS/ADIIS @DF-RKS iter 3: -452.39879401820673 -7.36601e-01 6.18163e-04 DIIS/ADIIS @DF-RKS iter 4: -452.40341846511370 -4.62445e-03 2.87858e-04 DIIS/ADIIS @DF-RKS iter 5: -452.40465347488566 -1.23501e-03 7.44286e-05 DIIS @DF-RKS iter 6: -452.40472936267520 -7.58878e-05 2.21890e-05 DIIS @DF-RKS iter 7: -452.40473543243388 -6.06976e-06 1.12243e-05 DIIS @DF-RKS iter 8: -452.40473751610108 -2.08367e-06 3.33131e-06 DIIS @DF-RKS iter 9: -452.40473769356919 -1.77468e-07 7.21561e-07 DIIS @DF-RKS iter 10: -452.40473770152022 -7.95103e-09 2.71714e-07 DIIS @DF-RKS iter 11: -452.40473770255443 -1.03421e-09 1.49626e-07 DIIS @DF-RKS iter 12: -452.40473770293636 -3.81931e-10 2.45884e-08 DIIS @DF-RKS iter 13: -452.40473770294722 -1.08571e-11 9.64092e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 71.9999843852 ; deviation = -1.561e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339155 2A -14.338202 3A -14.338022 4A -14.336699 5A -10.224486 6A -10.222118 7A -10.202770 8A -10.201585 9A -10.201521 10A -10.200740 11A -0.981741 12A -0.926565 13A -0.925327 14A -0.874199 15A -0.761216 16A -0.707342 17A -0.692837 18A -0.634120 19A -0.559172 20A -0.547894 21A -0.526200 22A -0.508519 23A -0.480564 24A -0.473952 25A -0.451265 26A -0.440335 27A -0.419263 28A -0.406824 29A -0.361584 30A -0.359389 31A -0.354372 32A -0.341936 33A -0.291032 34A -0.262212 35A -0.179566 36A -0.132379 Virtual: 37A 0.010785 38A 0.040482 39A 0.051607 40A 0.061297 41A 0.063973 42A 0.095511 43A 0.106917 44A 0.121770 45A 0.122863 46A 0.128465 47A 0.163031 48A 0.184130 49A 0.224504 50A 0.234734 51A 0.238354 52A 0.295058 53A 0.301850 54A 0.338729 55A 0.381632 56A 0.404893 57A 0.420400 58A 0.435332 59A 0.461823 60A 0.462081 61A 0.468112 62A 0.482697 63A 0.487415 64A 0.489390 65A 0.507570 66A 0.535386 67A 0.549690 68A 0.565891 69A 0.570707 70A 0.581192 71A 0.581797 72A 0.592105 73A 0.601042 74A 0.628734 75A 0.637153 76A 0.638754 77A 0.647675 78A 0.671554 79A 0.675149 80A 0.700879 81A 0.732150 82A 0.739956 83A 0.760966 84A 0.762423 85A 0.769048 86A 0.827384 87A 0.840520 88A 0.847255 89A 0.888186 90A 0.890024 91A 0.937328 92A 0.944899 93A 0.968864 94A 0.990430 95A 1.008991 96A 1.018917 97A 1.033095 98A 1.035023 99A 1.051718 100A 1.060785 101A 1.074368 102A 1.094726 103A 1.125034 104A 1.150090 105A 1.174689 106A 1.255206 107A 1.271836 108A 1.314833 109A 1.335560 110A 1.341764 111A 1.408210 112A 1.412418 113A 1.424123 114A 1.435799 115A 1.459482 116A 1.499127 117A 1.506157 118A 1.542820 119A 1.567355 120A 1.572313 121A 1.584218 122A 1.587304 123A 1.625701 124A 1.628976 125A 1.634617 126A 1.640021 127A 1.641179 128A 1.655521 129A 1.682799 130A 1.697145 131A 1.715431 132A 1.747204 133A 1.770195 134A 1.777964 135A 1.836221 136A 1.839889 137A 1.847113 138A 1.850378 139A 1.921218 140A 1.933572 141A 1.947402 142A 1.961280 143A 1.987029 144A 1.988393 145A 1.990894 146A 2.039008 147A 2.067034 148A 2.072860 149A 2.095566 150A 2.120227 151A 2.134993 152A 2.179152 153A 2.208411 154A 2.231585 155A 2.268312 156A 2.352843 157A 2.378301 158A 2.383295 159A 2.423897 160A 2.434640 161A 2.459684 162A 2.464057 163A 2.526794 164A 2.539247 165A 2.544642 166A 2.602017 167A 2.622437 168A 2.630331 169A 2.691944 170A 2.728076 171A 2.745226 172A 2.762516 173A 2.884956 174A 2.911287 175A 2.918111 176A 2.935934 177A 2.955100 178A 2.996664 179A 3.371618 180A 3.394939 Final Occupation by Irrep: A DOCC [ 36 ] NA [ 36 ] NB [ 36 ] @DF-RKS Final Energy: -452.40473770294722 => Energetics <= Nuclear Repulsion Energy = 522.3868633704705644 One-Electron Energy = -1648.3266451627339393 Two-Electron Energy = 724.7886218638207083 DFT Exchange-Correlation Energy = -51.2417090045045711 Empirical Dispersion Energy = -0.0118687700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -452.4047377029472159 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -286.8511296 287.8266577 0.9755281 Dipole Y : -30.8173044 30.6211031 -0.1962013 Dipole Z : 29.5308713 -30.3736279 -0.8427566 Magnitude : 1.3039895 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:06 2023 Module time: user time = 59.99 seconds = 1.00 minutes system time = 0.85 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 4544.69 seconds = 75.74 minutes system time = 98.74 seconds = 1.65 minutes total time = 452 seconds = 7.53 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 522.386863370470564 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 84 Number of basis functions: 180 Number of Cartesian functions: 190 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 312 Number of basis functions: 884 Number of Cartesian functions: 1010 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 375722 Total Blocks = 2762 Max Points = 256 Max Functions = 180 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001476659512 -0.002735982750 0.011181969764 2 0.009929630226 0.010284454100 0.006978278059 3 0.000544071682 -0.000041155510 0.001824447346 4 0.010556947936 -0.003264476990 0.009904569493 5 0.011382434623 -0.001849630047 -0.001103384380 6 -0.000976185674 0.001350966054 -0.000938638919 7 -0.010960853985 0.005548713087 -0.011645862796 8 0.000556804940 -0.000687856717 0.000055313164 9 -0.001925450232 -0.005744142003 -0.001253291112 10 -0.000735437542 -0.001606529718 -0.005961019283 11 -0.005005657456 0.000112024093 -0.001053938230 12 0.000690230991 0.007996852744 0.003805032633 13 -0.000882026000 0.003913857893 -0.003617619286 14 0.001228799888 0.001076168578 -0.001090123404 15 0.000256878227 0.000361021557 -0.000493558159 16 -0.009769465753 -0.011407570488 -0.005208674918 17 -0.005624805866 -0.000991155424 -0.001209119888 18 -0.000730510066 -0.002315946395 -0.000187895168 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:08 2023 Module time: user time = 23.58 seconds = 0.39 minutes system time = 0.49 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 4568.63 seconds = 76.14 minutes system time = 99.25 seconds = 1.65 minutes total time = 454 seconds = 7.57 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:08.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124, 2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:09 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02701 B = 0.00913 C = 0.00770 [cm^-1] Rotational constants: A = 809.69321 B = 273.77718 C = 230.88020 [MHz] Nuclear repulsion = 1195.392470644614832 Charge = 0 Multiplicity = 1 Electrons = 124 Nalpha = 62 Nbeta = 62 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.465 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2523 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.123 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3601677789E-04. Reciprocal condition number of the overlap matrix is 1.6277356503E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -772.95635067320131 -7.72956e+02 0.00000e+00 @DF-RKS iter 1: -772.31879117691778 6.37559e-01 4.34222e-03 DIIS/ADIIS @DF-RKS iter 2: -771.93926726467248 3.79524e-01 5.23664e-03 DIIS/ADIIS @DF-RKS iter 3: -773.27081506362549 -1.33155e+00 5.63914e-04 DIIS/ADIIS @DF-RKS iter 4: -773.27870196079868 -7.88690e-03 3.86467e-04 DIIS/ADIIS @DF-RKS iter 5: -773.28508373839543 -6.38178e-03 1.54497e-04 DIIS/ADIIS @DF-RKS iter 6: -773.28620079257905 -1.11705e-03 5.26730e-05 DIIS @DF-RKS iter 7: -773.28633187319667 -1.31081e-04 7.30831e-06 DIIS @DF-RKS iter 8: -773.28633345440096 -1.58120e-06 4.40433e-06 DIIS @DF-RKS iter 9: -773.28633433359630 -8.79195e-07 1.43025e-06 DIIS @DF-RKS iter 10: -773.28633443092156 -9.73253e-08 4.32695e-07 DIIS @DF-RKS iter 11: -773.28633443990327 -8.98171e-09 1.23494e-07 DIIS @DF-RKS iter 12: -773.28633444063246 -7.29187e-10 4.35819e-08 DIIS @DF-RKS iter 13: -773.28633444071602 -8.35598e-11 1.36889e-08 DIIS @DF-RKS iter 14: -773.28633444072307 -7.04858e-12 4.40876e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 124.0000761782 ; deviation = 7.618e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.359642 2A -14.358068 3A -14.354702 4A -14.354479 5A -14.305272 6A -14.301760 7A -14.296114 8A -10.243193 9A -10.238248 10A -10.217716 11A -10.217327 12A -10.215922 13A -10.214981 14A -10.210499 15A -10.178367 16A -10.173749 17A -10.155656 18A -0.999511 19A -0.944974 20A -0.942708 21A -0.932608 22A -0.892140 23A -0.876556 24A -0.841420 25A -0.777009 26A -0.722740 27A -0.714469 28A -0.709740 29A -0.663006 30A -0.650888 31A -0.586632 32A -0.575471 33A -0.563426 34A -0.542530 35A -0.525559 36A -0.510992 37A -0.498376 38A -0.491195 39A -0.487101 40A -0.485182 41A -0.468065 42A -0.456745 43A -0.442033 44A -0.433969 45A -0.426189 46A -0.420580 47A -0.401657 48A -0.387791 49A -0.376388 50A -0.375242 51A -0.369452 52A -0.358254 53A -0.354370 54A -0.337039 55A -0.309876 56A -0.287076 57A -0.277697 58A -0.260525 59A -0.199471 60A -0.197134 61A -0.152044 62A -0.124766 Virtual: 63A -0.005183 64A 0.027947 65A 0.039727 66A 0.045348 67A 0.049294 68A 0.050416 69A 0.082456 70A 0.084572 71A 0.091717 72A 0.098948 73A 0.103605 74A 0.110835 75A 0.113956 76A 0.122138 77A 0.128323 78A 0.143559 79A 0.151768 80A 0.153589 81A 0.168706 82A 0.182800 83A 0.205887 84A 0.208626 85A 0.219475 86A 0.223556 87A 0.245298 88A 0.259343 89A 0.278950 90A 0.283802 91A 0.292622 92A 0.325491 93A 0.351095 94A 0.358108 95A 0.371213 96A 0.388682 97A 0.404034 98A 0.420748 99A 0.425761 100A 0.441143 101A 0.445408 102A 0.448309 103A 0.452069 104A 0.462035 105A 0.466940 106A 0.476625 107A 0.479667 108A 0.493638 109A 0.502788 110A 0.507441 111A 0.518266 112A 0.519711 113A 0.537338 114A 0.544239 115A 0.550490 116A 0.556642 117A 0.561476 118A 0.566190 119A 0.575091 120A 0.582171 121A 0.588359 122A 0.595089 123A 0.601395 124A 0.611811 125A 0.615710 126A 0.626004 127A 0.634479 128A 0.636786 129A 0.644268 130A 0.648085 131A 0.654040 132A 0.662167 133A 0.667064 134A 0.671207 135A 0.692481 136A 0.702218 137A 0.707947 138A 0.718006 139A 0.727729 140A 0.743411 141A 0.746945 142A 0.755779 143A 0.767533 144A 0.780738 145A 0.787120 146A 0.808139 147A 0.825999 148A 0.831392 149A 0.854354 150A 0.864661 151A 0.872969 152A 0.878193 153A 0.883945 154A 0.900133 155A 0.907152 156A 0.924510 157A 0.933053 158A 0.945146 159A 0.959878 160A 0.969239 161A 0.983654 162A 0.989822 163A 0.996722 164A 1.002340 165A 1.008202 166A 1.021453 167A 1.030378 168A 1.034405 169A 1.043335 170A 1.045976 171A 1.052423 172A 1.064880 173A 1.074135 174A 1.078773 175A 1.092607 176A 1.101248 177A 1.121433 178A 1.132449 179A 1.143203 180A 1.161171 181A 1.175464 182A 1.189013 183A 1.256151 184A 1.259656 185A 1.295861 186A 1.305066 187A 1.318557 188A 1.325162 189A 1.335883 190A 1.361108 191A 1.387091 192A 1.394242 193A 1.410818 194A 1.421828 195A 1.425146 196A 1.439726 197A 1.448696 198A 1.463969 199A 1.477636 200A 1.487688 201A 1.488711 202A 1.501985 203A 1.519423 204A 1.539988 205A 1.550142 206A 1.555437 207A 1.563236 208A 1.570265 209A 1.581746 210A 1.583147 211A 1.598536 212A 1.608903 213A 1.613729 214A 1.619057 215A 1.625153 216A 1.631943 217A 1.634439 218A 1.638279 219A 1.651206 220A 1.664122 221A 1.684343 222A 1.688816 223A 1.698738 224A 1.704242 225A 1.712213 226A 1.729932 227A 1.738911 228A 1.751496 229A 1.767109 230A 1.770349 231A 1.785433 232A 1.804416 233A 1.820285 234A 1.829077 235A 1.835074 236A 1.836793 237A 1.858674 238A 1.863856 239A 1.879105 240A 1.912762 241A 1.918788 242A 1.927731 243A 1.940531 244A 1.949483 245A 1.961684 246A 1.971128 247A 1.975106 248A 1.991260 249A 1.997878 250A 2.011821 251A 2.025433 252A 2.039998 253A 2.053099 254A 2.066092 255A 2.076853 256A 2.085400 257A 2.105503 258A 2.106926 259A 2.120323 260A 2.129784 261A 2.143580 262A 2.154323 263A 2.165481 264A 2.199556 265A 2.206319 266A 2.241640 267A 2.252401 268A 2.278973 269A 2.300849 270A 2.336129 271A 2.348865 272A 2.364821 273A 2.371354 274A 2.397658 275A 2.414430 276A 2.419861 277A 2.432106 278A 2.444313 279A 2.452261 280A 2.475244 281A 2.519205 282A 2.530148 283A 2.536287 284A 2.552252 285A 2.569389 286A 2.595589 287A 2.599853 288A 2.611870 289A 2.615403 290A 2.633685 291A 2.645308 292A 2.670251 293A 2.694008 294A 2.717047 295A 2.727340 296A 2.736269 297A 2.751956 298A 2.761462 299A 2.813767 300A 2.870674 301A 2.882604 302A 2.908020 303A 2.911372 304A 2.927178 305A 2.944447 306A 2.966413 307A 2.979363 308A 2.991070 309A 3.022945 310A 3.182214 311A 3.356431 312A 3.379853 313A 3.404639 Final Occupation by Irrep: A DOCC [ 62 ] NA [ 62 ] NB [ 62 ] @DF-RKS Final Energy: -773.28633444072307 => Energetics <= Nuclear Repulsion Energy = 1195.3924706446148321 One-Electron Energy = -3422.7415264035948894 Two-Electron Energy = 1541.8572201271445010 DFT Exchange-Correlation Energy = -87.7670531388871069 Empirical Dispersion Energy = -0.0274456700000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -773.2863344407229533 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 2.4640979 -0.2261266 2.2379713 Dipole Y : 0.3297909 -0.0443437 0.2854472 Dipole Z : 0.0007537 -1.3061232 -1.3053695 Magnitude : 2.6065274 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:25 2023 Module time: user time = 175.47 seconds = 2.92 minutes system time = 4.38 seconds = 0.07 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 4745.20 seconds = 79.09 minutes system time = 103.66 seconds = 1.73 minutes total time = 471 seconds = 7.85 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:25 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 N 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 C 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 H 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 C 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 C 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 H 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 C 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 H 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 N 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 C 4.807540599197 0.736706290855 0.501734988056 12.000000000000 H 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 N 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 N 5.466547735396 3.295134456817 1.028054006029 14.003074004430 H 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 H 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 C 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 H 7.330458900638 3.440572529548 1.468261482602 1.007825032230 H 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 1195.392470644614832 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.044424681190 -0.009264743763 0.000339021849 2 0.032634745635 -0.005471040570 -0.013193920793 3 0.003394771552 0.007332752653 0.002038118984 4 -0.006039551427 -0.009316464175 -0.003990029594 5 -0.002619914207 0.005157277245 0.003674231108 6 -0.002769629362 0.004028368061 0.003543938504 7 -0.006402855166 -0.000752836036 0.009766532348 8 0.020776023225 0.014807140359 -0.001665099238 9 0.005771523261 0.002167626289 0.002635408487 10 0.001521003650 -0.005652454901 -0.003341946108 11 -0.004759704400 -0.002182638496 -0.001657930718 12 -0.000189515121 0.000746390733 0.001153874218 13 0.004519619362 -0.002199992249 0.002447407258 14 -0.000719348746 0.000987793580 -0.000911671429 15 0.003044461683 -0.003540983308 0.010945058108 16 0.007471593330 0.013308023728 0.004703995948 17 0.002186826208 -0.000005189161 0.001299366130 18 0.007767341946 -0.006772453572 0.010494300365 19 0.006450806750 -0.002204576444 -0.000818436851 20 -0.000860351306 0.001650788546 -0.001037444790 21 -0.009945146581 0.004201814964 -0.011562805267 22 0.000564117684 -0.000827285359 0.000375384805 23 -0.001630340570 -0.005849281696 0.002571360507 24 -0.000760325458 -0.002186300199 -0.009404379237 25 -0.004377427997 0.000019829601 -0.001845872647 26 0.002199553534 0.008793188837 0.003514886116 27 -0.000653014095 0.005706422155 -0.000122441151 28 0.002014182592 0.000947750043 -0.000968127807 29 0.000242972625 0.000561014859 -0.000365229056 30 -0.008860644083 -0.010204965186 -0.006369851896 31 -0.005017228288 -0.001307142405 -0.002011245551 32 -0.000556461461 -0.002714446226 -0.000213625585 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:35 2023 Module time: user time = 83.33 seconds = 1.39 minutes system time = 1.90 seconds = 0.03 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 4828.87 seconds = 80.48 minutes system time = 105.57 seconds = 1.76 minutes total time = 481 seconds = 8.02 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:26.03 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole 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, 04 September 2023 02:31PM Process ID: 2787684 Host: cn145.barbora.it4i.cz PSIDATADIR: /home/mmithun/miniconda3/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'gradient', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'GEOM_MAXITER': 500, 'G_CONVERGENCE': 'QCHEM', 'MAXITER': 500, 'OPT_COORDINATES': 'CARTESIAN', 'OPT_TYPE': 'MIN', 'PRINT_TRAJECTORY_XYZ_FILE': 1, 'SCF_TYPE': 'DF', 'SCF__GUESS': 'READ', 'STEP_TYPE': 'NR', 'function_kwargs': {}}, 'model': {'basis': 'cc-pvdz', 'method': 'b3lyp-d3'}, 'molecule': {'atom_labels': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', ''], 'atomic_numbers': [6, 6, 6, 7, 6, 1, 1, 7, 7, 1, 1, 1, 1, 1, 7, 6, 1, 6, 6, 1, 6, 1, 7, 6, 1, 7, 7, 1, 1, 6, 1, 1], 'fix_com': True, 'fix_orientation': True, 'fix_symmetry': 'c1', 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 1], 'fragments': [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13], [14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31]], 'geometry': [-4.550849952744646, 0.821201044204229, 0.7413603866896863, -6.893116687534125, 0.9325971170872673, 1.6132995606969138, -7.641914129467118, -3.2708874964064965, 0.226246225933337, -8.710291291958633, -1.1096274610159722, 1.3577862193356016, -5.268224942520687, -3.360816973436855, -0.6354775300292786, -7.533702323679291, 2.5299627811268053, 2.7802284706637264, -1.3205924476294053, 2.6865742861901856, -0.08520270792408391, -2.558550813744422, 2.5468910027315066, 1.3652098986992736, -3.646414602129252, -1.2367376831198587, -0.7124938490984613, -3.25195474558894, 4.282848579121179, 1.7634984926295847, -1.8179714877107582, -1.7087446854163406, -0.3339266337210322, -4.4550858633727515, -5.12502781671838, -1.3213311005271897, -10.275145652923348, -0.5386013339550367, 0.3973894084320883, -8.866900589994346, -4.928701770030762, 0.12076098990647124, 2.0151916914232544, -2.338800039498862, -1.4131349148430659, 3.5371954072763594, -4.182493701679662, -0.2028602799567697, 1.3158743703419344, 1.42495924306374, -4.38282624417657, 3.0739951765691425, 4.362177253532467, -2.6823388844668647, 3.082264184973496, 0.1366304537308191, -1.2366045596063047, 2.4513177659575454, 5.72867033211053, -4.099139287411304, 5.26939277259226, -3.584631297788199, 1.5041063935027768, 6.300805416013648, -5.044817865989708, 2.5332085865115586, 5.752703691271422, -1.0687778733187308, 2.257578783965001, 4.8075405991971625, 0.7367062908552451, 0.5017349880558046, 7.625547335100082, -0.7834945734175376, 2.5917488816682535, 1.7326618296254108, 2.045631437652259, -2.6032572778688525, 5.466547735395647, 3.295134456816872, 1.028054006028965, 1.7759340202021454, -2.798408131486836, -3.283301781142841, 5.709681954150396, 6.798383808725207, -0.951384183394247, 4.809818923263629, 4.944242109841143, -0.9711726358925541, 7.330458900638011, 3.440572529547526, 1.4682614826019007, 3.0660609219539454, -6.152864740740101, -0.612069644560823], 'mass_numbers': [12, 12, 12, 14, 12, 1, 1, 14, 14, 1, 1, 1, 1, 1, 14, 12, 1, 12, 12, 1, 12, 1, 14, 12, 1, 14, 14, 1, 1, 12, 1, 1], 'masses': [12.0, 12.0, 12.0, 14.00307400443, 12.0, 1.00782503223, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 12.0, 12.0, 1.00782503223, 12.0, 1.00782503223, 14.00307400443, 12.0, 1.00782503223, 14.00307400443, 14.00307400443, 1.00782503223, 1.00782503223, 12.0, 1.00782503223, 1.00782503223], 'molecular_charge': 0.0, 'molecular_multiplicity': 1, 'name': 'C10H15N7', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True, True, True, True, True, True, True, True, True, True, True, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['C', 'C', 'C', 'N', 'C', 'H', 'H', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'N', 'C', 'H', 'C', 'C', 'H', 'C', 'H', 'N', 'C', 'H', 'N', 'N', 'H', 'H', 'C', 'H', 'H'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /scratch/project/open-27-55/mithun/tmp/s.1/ gradient() will perform analytic gradient computation. *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:35 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 138 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 168 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 22 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs => B3LYP-D3: Empirical Dispersion <= Grimme's -D3 (zero-damping) Dispersion Correction Grimme S.; Antony J.; Ehrlich S.; Krieg H. (2010), J. Chem. Phys., 132: 154104 s6 = 1.000000 s8 = 1.703000 sr6 = 1.261000 alpha6 = 14.000000 sr8 = 1.000000 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Gh(N) 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 Gh(C) 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 Gh(H) 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 Gh(C) 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 Gh(C) 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 Gh(H) 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 Gh(C) 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 Gh(H) 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 Gh(N) 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 Gh(C) 4.807540599197 0.736706290855 0.501734988056 12.000000000000 Gh(H) 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 Gh(N) 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 Gh(N) 5.466547735396 3.295134456817 1.028054006029 14.003074004430 Gh(H) 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 Gh(H) 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 Gh(C) 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 Gh(H) 7.330458900638 3.440572529548 1.468261482602 1.007825032230 Gh(H) 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.02701 B = 0.00913 C = 0.00770 [cm^-1] Rotational constants: A = 809.69321 B = 273.77718 C = 230.88020 [MHz] Nuclear repulsion = 295.935583825078140 Charge = 0 Multiplicity = 1 Electrons = 52 Nalpha = 26 Nbeta = 26 ==> 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 = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 5, 16, 18-19, 21, 24, 30 entry C line 121 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4, 8-9, 15, 23, 26-27 entry N line 171 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 6-7, 10-14, 17, 20, 22, 25, 28-29, 31-32 entry H line 51 file /home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.942 GiB; user supplied 2.465 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 2523 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 3.123 [GiB]. Minimum eigenvalue in the overlap matrix is 9.3601677789E-04. Reciprocal condition number of the overlap matrix is 1.6277356503E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 313 313 ------------------------- Total 313 313 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -320.53545122243139 -3.20535e+02 0.00000e+00 @DF-RKS iter 1: -320.40757169373319 1.27880e-01 2.99526e-03 DIIS/ADIIS @DF-RKS iter 2: -320.05297881070584 3.54593e-01 3.93633e-03 DIIS/ADIIS @DF-RKS iter 3: -320.84942451583942 -7.96446e-01 5.05510e-04 DIIS/ADIIS @DF-RKS iter 4: -320.85644671994271 -7.02220e-03 3.54175e-04 DIIS/ADIIS @DF-RKS iter 5: -320.86177113365545 -5.32441e-03 1.11367e-04 DIIS/ADIIS @DF-RKS iter 6: -320.86229001013089 -5.18876e-04 4.72994e-05 DIIS @DF-RKS iter 7: -320.86239983964032 -1.09830e-04 5.02044e-06 DIIS @DF-RKS iter 8: -320.86240072857606 -8.88936e-07 3.44210e-06 DIIS @DF-RKS iter 9: -320.86240127921099 -5.50635e-07 5.80542e-07 DIIS @DF-RKS iter 10: -320.86240129538930 -1.61783e-08 2.47800e-07 DIIS @DF-RKS iter 11: -320.86240129847681 -3.08751e-09 7.75067e-08 DIIS @DF-RKS iter 12: -320.86240129880491 -3.28100e-10 1.27486e-08 DIIS @DF-RKS iter 13: -320.86240129881259 -7.67386e-12 6.82301e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 52.0000697668 ; deviation = 6.977e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.339184 2A -14.334052 3A -14.323197 4A -10.237887 5A -10.199121 6A -10.194446 7A -10.182528 8A -0.961524 9A -0.902084 10A -0.872592 11A -0.738850 12A -0.688364 13A -0.611868 14A -0.537697 15A -0.514943 16A -0.509415 17A -0.467222 18A -0.453303 19A -0.426138 20A -0.406599 21A -0.384949 22A -0.360064 23A -0.313209 24A -0.285670 25A -0.225759 26A -0.149532 Virtual: 27A 0.014731 28A 0.026774 29A 0.048588 30A 0.073009 31A 0.086119 32A 0.093498 33A 0.103647 34A 0.106095 35A 0.120391 36A 0.132800 37A 0.136981 38A 0.147017 39A 0.155579 40A 0.169111 41A 0.200848 42A 0.212623 43A 0.218320 44A 0.226036 45A 0.238224 46A 0.256041 47A 0.273088 48A 0.284707 49A 0.291909 50A 0.324849 51A 0.329746 52A 0.339469 53A 0.342882 54A 0.347299 55A 0.400930 56A 0.403811 57A 0.406442 58A 0.416327 59A 0.426738 60A 0.439222 61A 0.447856 62A 0.463626 63A 0.465428 64A 0.474205 65A 0.481082 66A 0.497998 67A 0.502805 68A 0.508253 69A 0.522058 70A 0.528247 71A 0.539350 72A 0.548833 73A 0.551578 74A 0.561437 75A 0.579316 76A 0.598033 77A 0.600757 78A 0.609472 79A 0.627296 80A 0.628678 81A 0.633440 82A 0.647409 83A 0.655853 84A 0.676828 85A 0.682958 86A 0.695915 87A 0.704165 88A 0.712405 89A 0.717626 90A 0.732854 91A 0.734887 92A 0.753706 93A 0.761784 94A 0.773572 95A 0.778650 96A 0.793688 97A 0.801931 98A 0.814204 99A 0.830428 100A 0.842530 101A 0.844852 102A 0.859483 103A 0.866080 104A 0.882463 105A 0.912367 106A 0.917916 107A 0.928335 108A 0.933927 109A 0.966670 110A 0.970668 111A 0.982744 112A 0.987032 113A 1.013782 114A 1.015334 115A 1.020897 116A 1.037757 117A 1.044481 118A 1.049805 119A 1.070490 120A 1.074820 121A 1.085028 122A 1.137586 123A 1.156803 124A 1.165276 125A 1.195784 126A 1.256068 127A 1.292983 128A 1.331193 129A 1.364845 130A 1.389768 131A 1.399833 132A 1.408564 133A 1.429745 134A 1.437048 135A 1.457215 136A 1.465308 137A 1.498719 138A 1.529644 139A 1.557744 140A 1.571615 141A 1.581018 142A 1.590789 143A 1.614496 144A 1.631128 145A 1.634205 146A 1.642373 147A 1.662303 148A 1.670340 149A 1.673378 150A 1.699640 151A 1.705569 152A 1.716031 153A 1.732449 154A 1.743586 155A 1.746940 156A 1.750824 157A 1.760446 158A 1.768902 159A 1.777442 160A 1.795956 161A 1.808395 162A 1.819849 163A 1.835632 164A 1.837125 165A 1.852144 166A 1.872325 167A 1.889857 168A 1.909196 169A 1.926384 170A 1.935976 171A 1.944004 172A 1.951044 173A 1.958854 174A 1.964689 175A 1.972901 176A 1.989092 177A 1.994258 178A 2.005324 179A 2.020246 180A 2.025184 181A 2.034894 182A 2.041978 183A 2.045646 184A 2.059006 185A 2.065278 186A 2.080763 187A 2.090223 188A 2.094246 189A 2.100271 190A 2.101026 191A 2.115366 192A 2.124177 193A 2.143877 194A 2.164477 195A 2.193001 196A 2.196176 197A 2.211447 198A 2.215458 199A 2.228472 200A 2.246847 201A 2.255722 202A 2.261878 203A 2.276205 204A 2.307645 205A 2.312543 206A 2.339349 207A 2.352421 208A 2.360857 209A 2.372535 210A 2.380901 211A 2.391605 212A 2.401523 213A 2.408949 214A 2.433197 215A 2.445097 216A 2.452129 217A 2.462051 218A 2.492027 219A 2.499097 220A 2.507793 221A 2.526905 222A 2.539145 223A 2.557337 224A 2.570209 225A 2.573656 226A 2.580598 227A 2.595268 228A 2.613257 229A 2.632606 230A 2.652695 231A 2.665767 232A 2.684142 233A 2.697111 234A 2.704872 235A 2.708273 236A 2.731478 237A 2.749445 238A 2.762602 239A 2.769390 240A 2.788672 241A 2.796512 242A 2.833997 243A 2.860114 244A 2.891716 245A 2.913038 246A 2.920990 247A 2.951490 248A 2.965949 249A 2.976921 250A 2.998901 251A 3.017282 252A 3.057585 253A 3.100950 254A 3.137425 255A 3.138810 256A 3.155254 257A 3.206389 258A 3.234861 259A 3.243325 260A 3.258714 261A 3.276875 262A 3.362294 263A 3.377012 264A 3.420169 265A 3.536249 266A 3.586319 267A 3.647002 268A 3.682421 269A 3.704508 270A 3.742511 271A 3.754525 272A 3.776273 273A 3.807492 274A 3.822192 275A 3.884157 276A 3.966154 277A 3.968708 278A 4.052733 279A 4.091043 280A 4.173909 281A 4.240854 282A 4.253205 283A 4.338664 284A 4.450465 285A 4.460925 286A 4.525720 287A 4.605060 288A 4.614245 289A 4.721511 290A 4.766434 291A 4.788214 292A 4.805104 293A 5.161812 294A 5.198547 295A 5.473376 296A 5.536737 297A 5.561334 298A 5.715436 299A 5.748487 300A 5.793472 301A 5.839854 302A 5.918030 303A 5.948550 304A 18.115601 305A 18.143253 306A 18.199420 307A 18.618761 308A 18.694210 309A 18.758657 310A 25.226453 311A 25.261670 312A 25.308095 313A 25.347496 Final Occupation by Irrep: A DOCC [ 26 ] NA [ 26 ] NB [ 26 ] @DF-RKS Final Energy: -320.86240129881259 => Energetics <= Nuclear Repulsion Energy = 295.9355838250781403 One-Electron Energy = -1020.1013877991559866 Two-Electron Energy = 439.8232478656629496 DFT Exchange-Correlation Energy = -36.5123295803977612 Empirical Dispersion Energy = -0.0075156100000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -320.8624012988125855 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 288.3824519 -288.0527843 0.3296675 Dipole Y : 31.0734134 -30.6654468 0.4079666 Dipole Z : -29.4947002 29.0675047 -0.4271956 Magnitude : 0.6764713 ------------------------------------------------------------------------------------ *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:49 2023 Module time: user time = 149.25 seconds = 2.49 minutes system time = 2.77 seconds = 0.05 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 4979.54 seconds = 82.99 minutes system time = 108.40 seconds = 1.81 minutes total time = 495 seconds = 8.25 minutes *** tstart() called on cn145.barbora.it4i.cz *** at Mon Sep 4 14:39:49 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.550849952745 0.821201044204 0.741360386690 12.000000000000 C -6.893116687534 0.932597117087 1.613299560697 12.000000000000 C -7.641914129467 -3.270887496406 0.226246225933 12.000000000000 N -8.710291291959 -1.109627461016 1.357786219336 14.003074004430 C -5.268224942521 -3.360816973437 -0.635477530029 12.000000000000 H -7.533702323679 2.529962781127 2.780228470664 1.007825032230 H -1.320592447629 2.686574286190 -0.085202707924 1.007825032230 N -2.558550813744 2.546891002732 1.365209898699 14.003074004430 N -3.646414602129 -1.236737683120 -0.712493849098 14.003074004430 H -3.251954745589 4.282848579121 1.763498492630 1.007825032230 H -1.817971487711 -1.708744685416 -0.333926633721 1.007825032230 H -4.455085863373 -5.125027816718 -1.321331100527 1.007825032230 H -10.275145652923 -0.538601333955 0.397389408432 1.007825032230 H -8.866900589994 -4.928701770031 0.120760989906 1.007825032230 Gh(N) 2.015191691423 -2.338800039499 -1.413134914843 14.003074004430 Gh(C) 3.537195407276 -4.182493701680 -0.202860279957 12.000000000000 Gh(H) 1.315874370342 1.424959243064 -4.382826244177 1.007825032230 Gh(C) 3.073995176569 4.362177253532 -2.682338884467 12.000000000000 Gh(C) 3.082264184973 0.136630453731 -1.236604559606 12.000000000000 Gh(H) 2.451317765958 5.728670332111 -4.099139287411 1.007825032230 Gh(C) 5.269392772592 -3.584631297788 1.504106393503 12.000000000000 Gh(H) 6.300805416014 -5.044817865990 2.533208586512 1.007825032230 Gh(N) 5.752703691271 -1.068777873319 2.257578783965 14.003074004430 Gh(C) 4.807540599197 0.736706290855 0.501734988056 12.000000000000 Gh(H) 7.625547335100 -0.783494573418 2.591748881668 1.007825032230 Gh(N) 1.732661829625 2.045631437652 -2.603257277869 14.003074004430 Gh(N) 5.466547735396 3.295134456817 1.028054006029 14.003074004430 Gh(H) 1.775934020202 -2.798408131487 -3.283301781143 1.007825032230 Gh(H) 5.709681954150 6.798383808725 -0.951384183394 1.007825032230 Gh(C) 4.809818923264 4.944242109841 -0.971172635893 12.000000000000 Gh(H) 7.330458900638 3.440572529548 1.468261482602 1.007825032230 Gh(H) 3.066060921954 -6.152864740740 -0.612069644561 1.007825032230 Nuclear repulsion = 295.935583825078140 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 147 Number of basis functions: 313 Number of Cartesian functions: 330 Spherical Harmonics?: true Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Integrals threads: 12 Memory [MiB]: 5722 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 543 Number of basis functions: 1535 Number of Cartesian functions: 1752 Spherical Harmonics?: true Max angular momentum: 3 ==> DFT Potential <== => LibXC <= Version 5.2.3 S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: B3LYP-D3ZERO2B <= B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (10.1021/j100096a001) 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 => LibXC Density Thresholds <== XC_HYB_GGA_XC_B3LYP: 1.00E-15 => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 661577 Total Blocks = 4753 Max Points = 256 Max Functions = 273 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.041279778313 -0.007358638054 0.000419323288 2 0.032074042316 -0.003885535913 -0.012934644771 3 0.002332309439 0.006009826471 0.001773367644 4 -0.008004943397 -0.010547126516 -0.003270347858 5 -0.000947304076 0.010069635732 0.004009671981 6 -0.002743833823 0.003790047785 0.004234753699 7 -0.002747874625 -0.003440426179 0.007989987325 8 0.015762761006 0.015210631923 -0.001259446985 9 0.000238816572 0.000650882702 0.005105667752 10 0.000492097129 -0.006362775536 -0.002583666332 11 -0.000227039729 -0.002477637001 -0.005284084482 12 0.000293155951 0.000150215515 0.001364377579 13 0.004483954630 -0.002341803231 0.001572949356 14 -0.001143341421 0.000658457263 -0.000735906396 15 0.000285925130 -0.000109190005 0.000087259968 16 0.000034724406 -0.000030769383 0.000008644291 17 0.000257572805 0.000051625413 -0.000135396917 18 0.000035469714 0.000023191924 0.000002665896 19 0.000218383019 -0.000126381420 -0.000208024943 20 0.000009965642 0.000001348696 -0.000011015205 21 0.000010605636 -0.000000787496 0.000014070338 22 -0.000000963873 -0.000002696328 0.000000550498 23 0.000018158581 -0.000011570727 0.000005767794 24 0.000073399351 -0.000028772422 -0.000044733095 25 0.000000216328 0.000000595535 -0.000000546658 26 0.000184871899 0.000120566147 -0.000052216417 27 0.000016184013 0.000030410469 0.000025282682 28 0.000186102247 -0.000046478705 -0.000062532326 29 -0.000003733810 0.000005197491 0.000005459497 30 0.000061226446 0.000004436734 -0.000034867876 31 0.000000921289 -0.000000582821 -0.000000205143 32 0.000004939073 -0.000003856755 -0.000002869637 *** tstop() called on cn145.barbora.it4i.cz at Mon Sep 4 14:39:58 2023 Module time: user time = 76.03 seconds = 1.27 minutes system time = 1.63 seconds = 0.03 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 5055.94 seconds = 84.27 minutes system time = 110.05 seconds = 1.83 minutes total time = 504 seconds = 8.40 minutes Psi4 stopped on: Monday, 04 September 2023 02:39PM Psi4 wall time for execution: 0:00:22.96 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 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