----------------------------------------------------------------------- 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, 17 April 2023 03:11PM Process ID: 224938 Host: luna67.fzu.cz PSIDATADIR: /storage/praha1/home/mmithun/miniconda3/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 70GB molecule { +1 1 H -1.647482 -0.956277 -0.206533 H -3.845802 -0.951009 -0.356580 H 0.000000 0.000000 0.000000 C -4.275469 0.015734 -0.196280 C -1.946158 1.100732 -0.017345 H -3.921230 2.062175 0.134174 N -1.289845 2.328022 0.090005 H -1.855719 3.188770 0.170341 H -0.160686 2.384780 -0.000000 C -3.466972 1.100732 -0.017345 N -1.170824 -0.045245 -0.100185 H -5.338957 0.131892 -0.176255 -- -1 1 H 3.915013 3.300686 -0.274440 O 1.434181 2.425873 -0.000000 C 4.396365 2.353556 -0.147375 C 2.115837 1.225024 -0.003381 H 4.090213 0.252298 0.121721 O 1.500000 0.000000 0.000000 C 3.650067 1.225024 -0.003381 H 5.464612 2.293913 -0.133547 units angstrom } set { basis CC-pVDZ scf_type df opt_type MIN geom_maxiter 1000 g_convergence qchem print_trajectory_xyz_file true opt_coordinates cartesian step_type nr } optimize('b3lyp') -------------------------------------------------------------------------- Memory set to 65.193 GiB by Python driver. Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:11:58 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.751886745434 -2.130423719421 -0.167887024817 1.007825032230 H -3.950206745434 -2.125155719421 -0.317934024817 1.007825032230 H -0.104404745434 -1.174146719421 0.038645975183 1.007825032230 C -4.379873745434 -1.158412719421 -0.157634024817 12.000000000000 C -2.050562745434 -0.073414719421 0.021300975183 12.000000000000 H -4.025634745434 0.888028280579 0.172819975183 1.007825032230 N -1.394249745434 1.153875280579 0.128650975183 14.003074004430 H -1.960123745434 2.014623280579 0.208986975183 1.007825032230 H -0.265090745434 1.210633280579 0.038645975183 1.007825032230 C -3.571376745434 -0.073414719421 0.021300975183 12.000000000000 N -1.275228745434 -1.219391719421 -0.061539024817 14.003074004430 H -5.443361745434 -1.042254719421 -0.137609024817 1.007825032230 H 3.810608254566 2.126539280579 -0.235794024817 1.007825032230 O 1.329776254566 1.251726280579 0.038645975183 15.994914619570 C 4.291960254566 1.179409280579 -0.108729024817 12.000000000000 C 2.011432254566 0.050877280579 0.035264975183 12.000000000000 H 3.985808254566 -0.921848719421 0.160366975183 1.007825032230 O 1.395595254566 -1.174146719421 0.038645975183 15.994914619570 C 3.545662254566 0.050877280579 0.035264975183 12.000000000000 H 5.360207254566 1.119766280579 -0.094901024817 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.13811 B = 0.01510 C = 0.01363 [cm^-1] Rotational constants: A = 4140.34648 B = 452.67595 C = 408.69941 [MHz] Nuclear repulsion = 476.951260782623137 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422799 Total Blocks = 3130 Max Points = 256 Max Functions = 163 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.213 GiB; user supplied 47.570 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48711 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.6620 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.325 [GiB]. Minimum eigenvalue in the overlap matrix is 2.2635473500E-03. Reciprocal condition number of the overlap matrix is 4.5007188848E-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 190 190 ------------------------- Total 190 190 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -492.83487807530105 -4.92835e+02 0.00000e+00 @DF-RKS iter 1: -493.97712811577901 -1.14225e+00 6.00653e-03 ADIIS/DIIS @DF-RKS iter 2: -493.66517522353820 3.11953e-01 7.64822e-03 ADIIS/DIIS @DF-RKS iter 3: -494.53569124318716 -8.70516e-01 1.72607e-03 ADIIS/DIIS @DF-RKS iter 4: -494.58288383026985 -4.71926e-02 3.81551e-04 ADIIS/DIIS @DF-RKS iter 5: -494.58360034898976 -7.16519e-04 3.08956e-04 ADIIS/DIIS @DF-RKS iter 6: -494.58497464603710 -1.37430e-03 7.42949e-05 DIIS @DF-RKS iter 7: -494.58505361083775 -7.89648e-05 1.92657e-05 DIIS @DF-RKS iter 8: -494.58505894501172 -5.33417e-06 5.97918e-06 DIIS @DF-RKS iter 9: -494.58505952866761 -5.83656e-07 1.78712e-06 DIIS @DF-RKS iter 10: -494.58505956572600 -3.70584e-08 1.04470e-06 DIIS @DF-RKS iter 11: -494.58505958369358 -1.79676e-08 1.49965e-07 DIIS @DF-RKS iter 12: -494.58505958398001 -2.86434e-10 8.65898e-08 DIIS @DF-RKS iter 13: -494.58505958411274 -1.32729e-10 2.58917e-08 DIIS @DF-RKS iter 14: -494.58505958412644 -1.36993e-11 4.91875e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999921472 ; deviation = -7.853e-06 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.089572 2A -19.082955 3A -14.368200 4A -14.362653 5A -10.326821 6A -10.282238 7A -10.249278 8A -10.241401 9A -10.183694 10A -10.178900 11A -0.967954 12A -0.954031 13A -0.893844 14A -0.865651 15A -0.812414 16A -0.751966 17A -0.674790 18A -0.606817 19A -0.601464 20A -0.551860 21A -0.525421 22A -0.503299 23A -0.481766 24A -0.478244 25A -0.447407 26A -0.436033 27A -0.410462 28A -0.409429 29A -0.407769 30A -0.369678 31A -0.354023 32A -0.349847 33A -0.308283 34A -0.270789 35A -0.251635 36A -0.243971 37A -0.230516 38A -0.226893 Virtual: 39A -0.085093 40A -0.024742 41A 0.028166 42A 0.035341 43A 0.043633 44A 0.069366 45A 0.094078 46A 0.105852 47A 0.119535 48A 0.136676 49A 0.139984 50A 0.156247 51A 0.189363 52A 0.190915 53A 0.213804 54A 0.251130 55A 0.262843 56A 0.294608 57A 0.314414 58A 0.320968 59A 0.342608 60A 0.364981 61A 0.401908 62A 0.431385 63A 0.433759 64A 0.452840 65A 0.455374 66A 0.463668 67A 0.481409 68A 0.486061 69A 0.491785 70A 0.513506 71A 0.516166 72A 0.534851 73A 0.550005 74A 0.555663 75A 0.572110 76A 0.592496 77A 0.609767 78A 0.614792 79A 0.628291 80A 0.638658 81A 0.657511 82A 0.678661 83A 0.705638 84A 0.724135 85A 0.731113 86A 0.743753 87A 0.765719 88A 0.780294 89A 0.789100 90A 0.839120 91A 0.845944 92A 0.878954 93A 0.910020 94A 0.923792 95A 0.928433 96A 0.935981 97A 0.952725 98A 0.972744 99A 0.981399 100A 0.992961 101A 1.007363 102A 1.010875 103A 1.041190 104A 1.045257 105A 1.062281 106A 1.077016 107A 1.086060 108A 1.109540 109A 1.143403 110A 1.168273 111A 1.213938 112A 1.230440 113A 1.265771 114A 1.306579 115A 1.323781 116A 1.329962 117A 1.371716 118A 1.406633 119A 1.418559 120A 1.435183 121A 1.447786 122A 1.475942 123A 1.481992 124A 1.499222 125A 1.510962 126A 1.518267 127A 1.526017 128A 1.558788 129A 1.565239 130A 1.584946 131A 1.599368 132A 1.608720 133A 1.619676 134A 1.644946 135A 1.662055 136A 1.673340 137A 1.676812 138A 1.683682 139A 1.702981 140A 1.725079 141A 1.727261 142A 1.767678 143A 1.809524 144A 1.844723 145A 1.859425 146A 1.881276 147A 1.887323 148A 1.942461 149A 1.952286 150A 1.978331 151A 1.993118 152A 2.025082 153A 2.043794 154A 2.071029 155A 2.074144 156A 2.085563 157A 2.138836 158A 2.168949 159A 2.201028 160A 2.205526 161A 2.226407 162A 2.239828 163A 2.261135 164A 2.297156 165A 2.340665 166A 2.344614 167A 2.363658 168A 2.385624 169A 2.436690 170A 2.481267 171A 2.551187 172A 2.584282 173A 2.653323 174A 2.682877 175A 2.701195 176A 2.705328 177A 2.724015 178A 2.784411 179A 2.815618 180A 2.859532 181A 2.893539 182A 2.988362 183A 3.056391 184A 3.060656 185A 3.118282 186A 3.218485 187A 3.244743 188A 3.352571 189A 3.464900 190A 3.518461 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.58505958412644 => Energetics <= Nuclear Repulsion Energy = 476.9512607826231374 One-Electron Energy = -1618.6143502319034724 Two-Electron Energy = 701.2720409107361093 DFT Exchange-Correlation Energy = -54.1940110455823145 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.5850595841264976 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 : 1.4239764 -4.0515986 -2.6276222 Dipole Y : -0.1013026 -0.0315351 -0.1328377 Dipole Z : 0.2650630 -0.3135564 -0.0484933 Magnitude : 2.6314247 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:13:00 2023 Module time: user time = 55.52 seconds = 0.93 minutes system time = 0.88 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes Total time: user time = 55.52 seconds = 0.93 minutes system time = 0.88 seconds = 0.01 minutes total time = 62 seconds = 1.03 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:13:00 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.751886745434 -2.130423719421 -0.167887024817 1.007825032230 H -3.950206745434 -2.125155719421 -0.317934024817 1.007825032230 H -0.104404745434 -1.174146719421 0.038645975183 1.007825032230 C -4.379873745434 -1.158412719421 -0.157634024817 12.000000000000 C -2.050562745434 -0.073414719421 0.021300975183 12.000000000000 H -4.025634745434 0.888028280579 0.172819975183 1.007825032230 N -1.394249745434 1.153875280579 0.128650975183 14.003074004430 H -1.960123745434 2.014623280579 0.208986975183 1.007825032230 H -0.265090745434 1.210633280579 0.038645975183 1.007825032230 C -3.571376745434 -0.073414719421 0.021300975183 12.000000000000 N -1.275228745434 -1.219391719421 -0.061539024817 14.003074004430 H -5.443361745434 -1.042254719421 -0.137609024817 1.007825032230 H 3.810608254566 2.126539280579 -0.235794024817 1.007825032230 O 1.329776254566 1.251726280579 0.038645975183 15.994914619570 C 4.291960254566 1.179409280579 -0.108729024817 12.000000000000 C 2.011432254566 0.050877280579 0.035264975183 12.000000000000 H 3.985808254566 -0.921848719421 0.160366975183 1.007825032230 O 1.395595254566 -1.174146719421 0.038645975183 15.994914619570 C 3.545662254566 0.050877280579 0.035264975183 12.000000000000 H 5.360207254566 1.119766280579 -0.094901024817 1.007825032230 Nuclear repulsion = 476.951260782623137 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422799 Total Blocks = 3130 Max Points = 256 Max Functions = 163 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005141661486 -0.016210750453 -0.002685259200 2 -0.002409407569 0.016683983853 0.002745774332 3 0.012487245676 -0.001462683839 0.006401749997 4 -0.034936841770 -0.036431699017 -0.006379651340 5 -0.042999028053 -0.002621650421 -0.001956914878 6 0.003752116038 -0.013459407977 -0.001979883872 7 0.012796943331 0.041353069821 0.007470882348 8 -0.006936155247 0.015630006491 0.001970266817 9 0.014834071438 0.003766175527 -0.005560328650 10 -0.010880135666 0.031696183391 0.005407824538 11 0.017999633816 -0.039528287204 -0.005302128310 12 0.014922005842 0.000220421876 0.000282325680 13 0.007282485216 -0.014151645971 0.001404808728 14 -0.046384947006 0.089155112671 0.002130984876 15 0.025531930592 0.035792194481 -0.004830129084 16 0.074684771319 -0.009218796893 -0.000500936088 17 -0.005349253354 0.011425426044 -0.000748132997 18 -0.034771273729 -0.082351540345 -0.001428755910 19 0.021972313337 -0.029883494054 0.003212570219 20 -0.016473969446 -0.000487996928 0.000404266843 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:13:15 2023 Module time: user time = 14.98 seconds = 0.25 minutes system time = 0.04 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 70.50 seconds = 1.18 minutes system time = 0.92 seconds = 0.02 minutes total time = 77 seconds = 1.28 minutes ----------------------------------------- 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 1.000000 1.007825 -3.31058615 -4.02591736 -0.31726050 1.000000 1.007825 -7.46480889 -4.01596228 -0.60080823 1.000000 1.007825 -0.19729638 -2.21881573 0.07303031 6.000000 12.000000 -8.27676184 -2.18908278 -0.29788513 6.000000 12.000000 -3.87500199 -0.13873371 0.04025301 1.000000 1.007825 -7.60734715 1.67813024 0.32658242 7.000000 14.003074 -2.63475017 2.18050826 0.24311511 1.000000 1.007825 -3.70409705 3.80708625 0.39492815 1.000000 1.007825 -0.50094891 2.28776534 0.07303031 6.000000 12.000000 -6.74892394 -0.13873371 0.04025301 7.000000 14.003074 -2.40983308 -2.30431639 -0.11629190 1.000000 1.007825 -10.28646290 -1.96957597 -0.26004337 1.000000 1.007825 7.20100597 4.01857684 -0.44558613 8.000000 15.994915 2.51291293 2.36541985 0.07303031 6.000000 12.000000 8.11062942 2.22876053 -0.20546808 6.000000 12.000000 3.80105608 0.09614413 0.06664114 1.000000 1.007825 7.53208599 -1.74204161 0.30304966 8.000000 15.994915 2.63729281 -2.21881573 0.07303031 6.000000 12.000000 6.70033059 0.09614413 0.06664114 1.000000 1.007825 10.12932369 2.11605159 -0.17933695 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.310586 -1.751887 Y(1) = -4.025917 -2.130424 Z(1) = -0.317260 -0.167887 X(2) = -7.464809 -3.950207 Y(2) = -4.015962 -2.125156 Z(2) = -0.600808 -0.317934 X(3) = -0.197296 -0.104405 Y(3) = -2.218816 -1.174147 Z(3) = 0.073030 0.038646 X(4) = -8.276762 -4.379874 Y(4) = -2.189083 -1.158413 Z(4) = -0.297885 -0.157634 X(5) = -3.875002 -2.050563 Y(5) = -0.138734 -0.073415 Z(5) = 0.040253 0.021301 X(6) = -7.607347 -4.025635 Y(6) = 1.678130 0.888028 Z(6) = 0.326582 0.172820 X(7) = -2.634750 -1.394250 Y(7) = 2.180508 1.153875 Z(7) = 0.243115 0.128651 X(8) = -3.704097 -1.960124 Y(8) = 3.807086 2.014623 Z(8) = 0.394928 0.208987 X(9) = -0.500949 -0.265091 Y(9) = 2.287765 1.210633 Z(9) = 0.073030 0.038646 X(10) = -6.748924 -3.571377 Y(10) = -0.138734 -0.073415 Z(10) = 0.040253 0.021301 X(11) = -2.409833 -1.275229 Y(11) = -2.304316 -1.219392 Z(11) = -0.116292 -0.061539 X(12) = -10.286463 -5.443362 Y(12) = -1.969576 -1.042255 Z(12) = -0.260043 -0.137609 X(13) = 7.201006 3.810608 Y(13) = 4.018577 2.126539 Z(13) = -0.445586 -0.235794 X(14) = 2.512913 1.329776 Y(14) = 2.365420 1.251726 Z(14) = 0.073030 0.038646 X(15) = 8.110629 4.291960 Y(15) = 2.228761 1.179409 Z(15) = -0.205468 -0.108729 X(16) = 3.801056 2.011432 Y(16) = 0.096144 0.050877 Z(16) = 0.066641 0.035265 X(17) = 7.532086 3.985808 Y(17) = -1.742042 -0.921849 Z(17) = 0.303050 0.160367 X(18) = 2.637293 1.395595 Y(18) = -2.218816 -1.174147 Z(18) = 0.073030 0.038646 X(19) = 6.700331 3.545662 Y(19) = 0.096144 0.050877 Z(19) = 0.066641 0.035265 X(20) = 10.129324 5.360207 Y(20) = 2.116052 1.119766 Z(20) = -0.179337 -0.094901 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75189 0.04236 0.00689 -1.74500 Y(1) -2.13042 0.13356 0.02172 -2.10871 Z(1) -0.16789 0.02212 0.00360 -0.16429 X(2) -3.95021 0.01985 0.00323 -3.94698 Y(2) -2.12516 -0.13745 -0.02235 -2.14751 Z(2) -0.31793 -0.02262 -0.00368 -0.32161 X(3) -0.10440 -0.10288 -0.01673 -0.12113 Y(3) -1.17415 0.01205 0.00196 -1.17219 Z(3) 0.03865 -0.05274 -0.00858 0.03007 X(4) -4.37987 0.28783 0.04681 -4.33307 Y(4) -1.15841 0.30015 0.04881 -1.10960 Z(4) -0.15763 0.05256 0.00855 -0.14909 X(5) -2.05056 0.35426 0.05761 -1.99296 Y(5) -0.07341 0.02160 0.00351 -0.06990 Z(5) 0.02130 0.01612 0.00262 0.02392 X(6) -4.02563 -0.03091 -0.00503 -4.03066 Y(6) 0.88803 0.11089 0.01803 0.90606 Z(6) 0.17282 0.01631 0.00265 0.17547 X(7) -1.39425 -0.10543 -0.01714 -1.41139 Y(7) 1.15388 -0.34070 -0.05540 1.09847 Z(7) 0.12865 -0.06155 -0.01001 0.11864 X(8) -1.96012 0.05715 0.00929 -1.95083 Y(8) 2.01462 -0.12877 -0.02094 1.99368 Z(8) 0.20899 -0.01623 -0.00264 0.20635 X(9) -0.26509 -0.12221 -0.01987 -0.28496 Y(9) 1.21063 -0.03103 -0.00505 1.20559 Z(9) 0.03865 0.04581 0.00745 0.04610 X(10) -3.57138 0.08964 0.01458 -3.55680 Y(10) -0.07341 -0.26114 -0.04246 -0.11588 Z(10) 0.02130 -0.04455 -0.00724 0.01406 X(11) -1.27523 -0.14829 -0.02411 -1.29934 Y(11) -1.21939 0.32566 0.05296 -1.16644 Z(11) -0.06154 0.04368 0.00710 -0.05444 X(12) -5.44336 -0.12294 -0.01999 -5.46335 Y(12) -1.04225 -0.00182 -0.00030 -1.04255 Z(12) -0.13761 -0.00233 -0.00038 -0.13799 X(13) 3.81061 -0.06000 -0.00976 3.80085 Y(13) 2.12654 0.11659 0.01896 2.14550 Z(13) -0.23579 -0.01157 -0.00188 -0.23768 X(14) 1.32978 0.38215 0.06214 1.39192 Y(14) 1.25173 -0.73452 -0.11944 1.13228 Z(14) 0.03865 -0.01756 -0.00285 0.03579 X(15) 4.29196 -0.21035 -0.03421 4.25775 Y(15) 1.17941 -0.29488 -0.04795 1.13146 Z(15) -0.10873 0.03979 0.00647 -0.10226 X(16) 2.01143 -0.61531 -0.10006 1.91138 Y(16) 0.05088 0.07595 0.01235 0.06323 Z(16) 0.03526 0.00413 0.00067 0.03594 X(17) 3.98581 0.04407 0.00717 3.99297 Y(17) -0.92185 -0.09413 -0.01531 -0.93716 Z(17) 0.16037 0.00616 0.00100 0.16137 X(18) 1.39560 0.28647 0.04658 1.44218 Y(18) -1.17415 0.67847 0.11033 -1.06382 Z(18) 0.03865 0.01177 0.00191 0.04056 X(19) 3.54566 -0.18102 -0.02944 3.51623 Y(19) 0.05088 0.24620 0.04004 0.09091 Z(19) 0.03526 -0.02647 -0.00430 0.03096 X(20) 5.36021 0.13572 0.02207 5.38228 Y(20) 1.11977 0.00402 0.00065 1.12042 Z(20) -0.09490 -0.00333 -0.00054 -0.09544 ------------------------------------------------------------------------------- ==> 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 -494.58505958 -4.95e+02 8.92e-02 2.55e-02 o 2.26e-01 6.45e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7449984165 -2.1087060349 -0.1642895595 H -3.9469788410 -2.1475073989 -0.3216125628 H -0.1211340180 -1.1721871491 0.0300694946 C -4.3330685522 -1.1096048528 -0.1490871500 C -1.9929565705 -0.0699024714 0.0239226712 H -4.0306614882 0.9060599675 0.1754724430 N -1.4113939226 1.0984742103 0.1186421686 H -1.9508313174 1.9936836238 0.2063473915 H -0.2849640810 1.2055877022 0.0460951962 C -3.5568005323 -0.1158783742 0.0140560652 N -1.2993430127 -1.1664353265 -0.0544357170 H -5.4633528875 -1.0425500205 -0.1379872590 H 3.8008518453 2.1454983648 -0.2376760594 O 1.3919185748 1.1322843944 0.0357910761 C 4.2577549033 1.1314581638 -0.1022580585 C 1.9113764116 0.0632277836 0.0359360837 H 3.9929746962 -0.9371554629 0.1613692555 O 1.4421786349 -1.0638196387 0.0405600920 C 3.5162257537 0.0909124596 0.0309610667 H 5.3822775759 1.1204200543 -0.0954426247 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.749234811322 -2.108627421977 -0.164447151834 H -3.951215235853 -2.147428785960 -0.321770155078 H -0.125370412825 -1.172108536137 0.029911902266 C -4.337304947041 -1.109526239882 -0.149244742290 C -1.997192965384 -0.069823858445 0.023765078891 H -4.034897883055 0.906138580383 0.175314850654 N -1.415630317488 1.098552823260 0.118484576281 H -1.955067712295 1.993762236752 0.206189799140 H -0.289200475875 1.205666315121 0.045937603917 C -3.561036927145 -0.115799761315 0.013898472919 N -1.303579407550 -1.166356713536 -0.054593309342 H -5.467589282367 -1.042471407621 -0.138144851318 H 3.796615450402 2.145576977692 -0.237833651701 O 1.387682179926 1.132363007307 0.035633483747 C 4.253518508414 1.131536776713 -0.102415650843 C 1.907140016700 0.063306396530 0.035778491340 H 3.988738301324 -0.937076849956 0.161211663206 O 1.437942240003 -1.063741025811 0.040402499690 C 3.511989358862 0.090991072513 0.030803474378 H 5.378041181018 1.120498667262 -0.095600216965 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:13:15 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.749234811322 -2.108627421977 -0.164447151834 1.007825032230 H -3.951215235853 -2.147428785960 -0.321770155078 1.007825032230 H -0.125370412825 -1.172108536137 0.029911902266 1.007825032230 C -4.337304947041 -1.109526239882 -0.149244742290 12.000000000000 C -1.997192965384 -0.069823858445 0.023765078891 12.000000000000 H -4.034897883055 0.906138580383 0.175314850654 1.007825032230 N -1.415630317488 1.098552823260 0.118484576281 14.003074004430 H -1.955067712295 1.993762236752 0.206189799140 1.007825032230 H -0.289200475875 1.205666315121 0.045937603917 1.007825032230 C -3.561036927145 -0.115799761315 0.013898472919 12.000000000000 N -1.303579407550 -1.166356713536 -0.054593309342 14.003074004430 H -5.467589282367 -1.042471407621 -0.138144851318 1.007825032230 H 3.796615450402 2.145576977692 -0.237833651701 1.007825032230 O 1.387682179926 1.132363007307 0.035633483747 15.994914619570 C 4.253518508414 1.131536776713 -0.102415650843 12.000000000000 C 1.907140016700 0.063306396530 0.035778491340 12.000000000000 H 3.988738301324 -0.937076849956 0.161211663206 1.007825032230 O 1.437942240003 -1.063741025811 0.040402499690 15.994914619570 C 3.511989358862 0.090991072513 0.030803474378 12.000000000000 H 5.378041181018 1.120498667262 -0.095600216965 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15588 B = 0.01529 C = 0.01394 [cm^-1] Rotational constants: A = 4673.09893 B = 458.25563 C = 417.94526 [MHz] Nuclear repulsion = 489.600183566784381 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422582 Total Blocks = 3124 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.214 GiB; user supplied 47.557 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48698 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.2742 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.338 [GiB]. Minimum eigenvalue in the overlap matrix is 1.7144114114E-03. Reciprocal condition number of the overlap matrix is 3.3667477384E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.91898937778848 -4.94919e+02 4.82751e-03 @DF-RKS iter 1: -494.55781854843951 3.61171e-01 1.22019e-03 ADIIS/DIIS @DF-RKS iter 2: -494.54849223189200 9.32632e-03 1.48270e-03 ADIIS/DIIS @DF-RKS iter 3: -494.58448289694275 -3.59907e-02 3.21555e-04 ADIIS/DIIS @DF-RKS iter 4: -494.58580735252372 -1.32446e-03 1.09631e-04 ADIIS/DIIS @DF-RKS iter 5: -494.58596345137772 -1.56099e-04 2.96720e-05 DIIS @DF-RKS iter 6: -494.58597740156063 -1.39502e-05 1.04788e-05 DIIS @DF-RKS iter 7: -494.58597921584010 -1.81428e-06 3.14085e-06 DIIS @DF-RKS iter 8: -494.58597937779797 -1.61958e-07 1.07301e-06 DIIS @DF-RKS iter 9: -494.58597939391763 -1.61197e-08 3.94305e-07 DIIS @DF-RKS iter 10: -494.58597939645131 -2.53368e-09 7.04663e-08 DIIS @DF-RKS iter 11: -494.58597939651014 -5.88329e-11 3.78220e-08 DIIS @DF-RKS iter 12: -494.58597939653311 -2.29647e-11 4.48255e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999859157 ; deviation = -1.408e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.074201 2A -19.074067 3A -14.380589 4A -14.372441 5A -10.326913 6A -10.253159 7A -10.247039 8A -10.239820 9A -10.152970 10A -10.149343 11A -1.045817 12A -1.000906 13A -0.955931 14A -0.898067 15A -0.828309 16A -0.734971 17A -0.670927 18A -0.618977 19A -0.570213 20A -0.554494 21A -0.547838 22A -0.502729 23A -0.483580 24A -0.478636 25A -0.441123 26A -0.440166 27A -0.433591 28A -0.411948 29A -0.399233 30A -0.390620 31A -0.385799 32A -0.329900 33A -0.324495 34A -0.288922 35A -0.247156 36A -0.244749 37A -0.235396 38A -0.222897 Virtual: 39A -0.064599 40A 0.016338 41A 0.028326 42A 0.031168 43A 0.048849 44A 0.057381 45A 0.101892 46A 0.110021 47A 0.115224 48A 0.136238 49A 0.153766 50A 0.155383 51A 0.182068 52A 0.191298 53A 0.225506 54A 0.276554 55A 0.289142 56A 0.314534 57A 0.326809 58A 0.350129 59A 0.380327 60A 0.394538 61A 0.404808 62A 0.415803 63A 0.431873 64A 0.444319 65A 0.457568 66A 0.474002 67A 0.481105 68A 0.489208 69A 0.501886 70A 0.506551 71A 0.529941 72A 0.548981 73A 0.555376 74A 0.568919 75A 0.584738 76A 0.608605 77A 0.628869 78A 0.631918 79A 0.653721 80A 0.666065 81A 0.675977 82A 0.698697 83A 0.708190 84A 0.716931 85A 0.730625 86A 0.755109 87A 0.769566 88A 0.773109 89A 0.800336 90A 0.826434 91A 0.841849 92A 0.865480 93A 0.891806 94A 0.932571 95A 0.939634 96A 0.947348 97A 0.950687 98A 0.968095 99A 0.989159 100A 0.996289 101A 1.015526 102A 1.040767 103A 1.048737 104A 1.070433 105A 1.073356 106A 1.088650 107A 1.098903 108A 1.120278 109A 1.149607 110A 1.165424 111A 1.208667 112A 1.216911 113A 1.286918 114A 1.290126 115A 1.325578 116A 1.338325 117A 1.354156 118A 1.393615 119A 1.405210 120A 1.420259 121A 1.459742 122A 1.469533 123A 1.487293 124A 1.499961 125A 1.502570 126A 1.523577 127A 1.529660 128A 1.564555 129A 1.571297 130A 1.599349 131A 1.605819 132A 1.623149 133A 1.636687 134A 1.646884 135A 1.651640 136A 1.666082 137A 1.687631 138A 1.693921 139A 1.712935 140A 1.715036 141A 1.720163 142A 1.798000 143A 1.847588 144A 1.868076 145A 1.890344 146A 1.905359 147A 1.938575 148A 1.947106 149A 1.971382 150A 1.982110 151A 1.999873 152A 2.016783 153A 2.045422 154A 2.064512 155A 2.071559 156A 2.088263 157A 2.133077 158A 2.145207 159A 2.169116 160A 2.202827 161A 2.229898 162A 2.264430 163A 2.297561 164A 2.324118 165A 2.338901 166A 2.370732 167A 2.382719 168A 2.409943 169A 2.427582 170A 2.451635 171A 2.564973 172A 2.637993 173A 2.657048 174A 2.657637 175A 2.677650 176A 2.697353 177A 2.715514 178A 2.786535 179A 2.810820 180A 2.867672 181A 2.948147 182A 3.010838 183A 3.084743 184A 3.179268 185A 3.309986 186A 3.406735 187A 3.467275 188A 3.527505 189A 3.600377 190A 3.674305 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.58597939653311 => Energetics <= Nuclear Repulsion Energy = 489.6001835667843807 One-Electron Energy = -1643.3608744593211668 Two-Electron Energy = 713.5793443872820490 DFT Exchange-Correlation Energy = -54.4046328912783679 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.5859793965331050 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 : 0.7540954 -4.1119974 -3.3579020 Dipole Y : -0.1125827 -0.0332881 -0.1458708 Dipole Z : 0.2850836 -0.3178382 -0.0327546 Magnitude : 3.3612285 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:14:04 2023 Module time: user time = 48.21 seconds = 0.80 minutes system time = 0.33 seconds = 0.01 minutes total time = 49 seconds = 0.82 minutes Total time: user time = 118.80 seconds = 1.98 minutes system time = 1.25 seconds = 0.02 minutes total time = 126 seconds = 2.10 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:14:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.749234811322 -2.108627421977 -0.164447151834 1.007825032230 H -3.951215235853 -2.147428785960 -0.321770155078 1.007825032230 H -0.125370412825 -1.172108536137 0.029911902266 1.007825032230 C -4.337304947041 -1.109526239882 -0.149244742290 12.000000000000 C -1.997192965384 -0.069823858445 0.023765078891 12.000000000000 H -4.034897883055 0.906138580383 0.175314850654 1.007825032230 N -1.415630317488 1.098552823260 0.118484576281 14.003074004430 H -1.955067712295 1.993762236752 0.206189799140 1.007825032230 H -0.289200475875 1.205666315121 0.045937603917 1.007825032230 C -3.561036927145 -0.115799761315 0.013898472919 12.000000000000 N -1.303579407550 -1.166356713536 -0.054593309342 14.003074004430 H -5.467589282367 -1.042471407621 -0.138144851318 1.007825032230 H 3.796615450402 2.145576977692 -0.237833651701 1.007825032230 O 1.387682179926 1.132363007307 0.035633483747 15.994914619570 C 4.253518508414 1.131536776713 -0.102415650843 12.000000000000 C 1.907140016700 0.063306396530 0.035778491340 12.000000000000 H 3.988738301324 -0.937076849956 0.161211663206 1.007825032230 O 1.437942240003 -1.063741025811 0.040402499690 15.994914619570 C 3.511989358862 0.090991072513 0.030803474378 12.000000000000 H 5.378041181018 1.120498667262 -0.095600216965 1.007825032230 Nuclear repulsion = 489.600183566784381 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422582 Total Blocks = 3124 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.004956279773 -0.028761166678 -0.003788945576 2 0.005211001485 -0.012988873011 -0.002330682053 3 0.018872355606 -0.007189619412 0.005505446967 4 0.060306156902 0.089297581541 0.014599350592 5 0.052455245524 0.008549536317 0.001220622908 6 -0.013499918357 0.019576665553 0.003155582056 7 -0.031117609860 -0.047629463935 -0.000015570064 8 -0.008832139757 0.028829707622 0.003001096786 9 0.022733429471 0.009761421483 -0.004880347651 10 -0.063281175682 -0.102174728766 -0.016461678165 11 -0.040998270227 0.043925023971 0.000407286259 12 -0.024992607899 -0.002239638560 -0.000182888758 13 -0.004461169231 0.013473682345 -0.002377483290 14 0.069169832642 -0.098782245511 0.001238823826 15 -0.043271874524 -0.072956372068 0.009333232045 16 -0.114982315382 0.027722948435 0.000918219052 17 0.012121234026 -0.021277786098 0.003072138615 18 0.047523955590 0.064888194680 -0.001382414082 19 0.043690690113 0.084790040118 -0.011103668525 20 0.018357493321 0.003202943036 0.000091336260 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:14:19 2023 Module time: user time = 15.46 seconds = 0.26 minutes system time = 0.05 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 134.27 seconds = 2.24 minutes system time = 1.30 seconds = 0.02 minutes total time = 141 seconds = 2.35 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30557472 -3.98472833 -0.31076008 1.000000 1.007825 -7.46671466 -4.05805228 -0.60805747 1.000000 1.007825 -0.23691574 -2.21496412 0.05652530 6.000000 12.000000 -8.19631847 -2.09670072 -0.28203169 6.000000 12.000000 -3.77414772 -0.13194797 0.04490949 1.000000 1.007825 -7.62485194 1.71235375 0.33129705 7.000000 14.003074 -2.67515359 2.07596397 0.22390340 1.000000 1.007825 -3.69454253 3.76766459 0.38964225 1.000000 1.007825 -0.54650969 2.27837913 0.08680949 6.000000 12.000000 -6.72938451 -0.21882983 0.02626431 7.000000 14.003074 -2.46340806 -2.20409475 -0.10316640 1.000000 1.007825 -10.33224631 -1.96998545 -0.26105593 1.000000 1.007825 7.17456340 4.05455287 -0.44944047 8.000000 15.994915 2.62233927 2.13985596 0.06733753 6.000000 12.000000 8.03798505 2.13829461 -0.19353753 6.000000 12.000000 3.60397231 0.11963175 0.06761155 1.000000 1.007825 7.53762298 -1.77081860 0.30464589 8.000000 15.994915 2.71731702 -2.01017921 0.07634966 6.000000 12.000000 6.63669804 0.17194821 0.05821013 1.000000 1.007825 10.16302492 2.11743561 -0.18065823 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.305575 -1.749235 Y(1) = -3.984728 -2.108627 Z(1) = -0.310760 -0.164447 X(2) = -7.466715 -3.951215 Y(2) = -4.058052 -2.147429 Z(2) = -0.608057 -0.321770 X(3) = -0.236916 -0.125370 Y(3) = -2.214964 -1.172109 Z(3) = 0.056525 0.029912 X(4) = -8.196318 -4.337305 Y(4) = -2.096701 -1.109526 Z(4) = -0.282032 -0.149245 X(5) = -3.774148 -1.997193 Y(5) = -0.131948 -0.069824 Z(5) = 0.044909 0.023765 X(6) = -7.624852 -4.034898 Y(6) = 1.712354 0.906139 Z(6) = 0.331297 0.175315 X(7) = -2.675154 -1.415630 Y(7) = 2.075964 1.098553 Z(7) = 0.223903 0.118485 X(8) = -3.694543 -1.955068 Y(8) = 3.767665 1.993762 Z(8) = 0.389642 0.206190 X(9) = -0.546510 -0.289200 Y(9) = 2.278379 1.205666 Z(9) = 0.086809 0.045938 X(10) = -6.729385 -3.561037 Y(10) = -0.218830 -0.115800 Z(10) = 0.026264 0.013898 X(11) = -2.463408 -1.303579 Y(11) = -2.204095 -1.166357 Z(11) = -0.103166 -0.054593 X(12) = -10.332246 -5.467589 Y(12) = -1.969985 -1.042471 Z(12) = -0.261056 -0.138145 X(13) = 7.174563 3.796615 Y(13) = 4.054553 2.145577 Z(13) = -0.449440 -0.237834 X(14) = 2.622339 1.387682 Y(14) = 2.139856 1.132363 Z(14) = 0.067338 0.035633 X(15) = 8.037985 4.253519 Y(15) = 2.138295 1.131537 Z(15) = -0.193538 -0.102416 X(16) = 3.603972 1.907140 Y(16) = 0.119632 0.063306 Z(16) = 0.067612 0.035778 X(17) = 7.537623 3.988738 Y(17) = -1.770819 -0.937077 Z(17) = 0.304646 0.161212 X(18) = 2.717317 1.437942 Y(18) = -2.010179 -1.063741 Z(18) = 0.076350 0.040402 X(19) = 6.636698 3.511989 Y(19) = 0.171948 0.090991 Z(19) = 0.058210 0.030803 X(20) = 10.163025 5.378041 Y(20) = 2.117436 1.120499 Z(20) = -0.180658 -0.095600 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74923 0.04083 0.00418 -1.74506 Y(1) -2.10863 0.23696 0.01818 -2.09045 Z(1) -0.16445 0.03122 0.00265 -0.16179 X(2) -3.95122 -0.04293 -0.00082 -3.95204 Y(2) -2.14743 0.10701 -0.00319 -2.15062 Z(2) -0.32177 0.01920 -0.00046 -0.32223 X(3) -0.12537 -0.15548 -0.01288 -0.13825 Y(3) -1.17211 0.05923 0.00332 -1.16879 Z(3) 0.02991 -0.04536 -0.00505 0.02486 X(4) -4.33730 -0.49685 -0.00544 -4.34275 Y(4) -1.10953 -0.73570 -0.01522 -1.12475 Z(4) -0.14924 -0.12028 -0.00229 -0.15154 X(5) -1.99719 -0.43216 0.00125 -1.99595 Y(5) -0.06982 -0.07044 -0.00187 -0.07169 Z(5) 0.02377 -0.01006 0.00048 0.02425 X(6) -4.03490 0.11122 0.00307 -4.03183 Y(6) 0.90614 -0.16129 -0.00074 0.90540 Z(6) 0.17531 -0.02600 -0.00021 0.17510 X(7) -1.41563 0.25637 0.00519 -1.41044 Y(7) 1.09855 0.39241 -0.00229 1.09626 Z(7) 0.11848 0.00013 -0.00355 0.11494 X(8) -1.95507 0.07277 0.00644 -1.94863 Y(8) 1.99376 -0.23752 -0.01793 1.97584 Z(8) 0.20619 -0.02473 -0.00203 0.20416 X(9) -0.28920 -0.18729 -0.01540 -0.30460 Y(9) 1.20567 -0.08042 -0.00534 1.20032 Z(9) 0.04594 0.04021 0.00442 0.05035 X(10) -3.56104 0.52136 0.02815 -3.53289 Y(10) -0.11580 0.84179 0.02217 -0.09363 Z(10) 0.01390 0.13562 0.00343 0.01732 X(11) -1.30358 0.33777 0.00632 -1.29726 Y(11) -1.16636 -0.36189 0.00278 -1.16358 Z(11) -0.05459 -0.00336 0.00237 -0.05223 X(12) -5.46759 0.20591 0.00195 -5.46564 Y(12) -1.04247 0.01845 0.00071 -1.04176 Z(12) -0.13814 0.00151 -0.00007 -0.13821 X(13) 3.79662 0.03675 -0.00190 3.79471 Y(13) 2.14558 -0.11101 0.00181 2.14739 Z(13) -0.23783 0.01959 0.00020 -0.23764 X(14) 1.38768 -0.56987 -0.00323 1.38445 Y(14) 1.13236 0.81384 -0.00636 1.12600 Z(14) 0.03563 -0.01021 -0.00147 0.03417 X(15) 4.25352 0.35651 0.00357 4.25709 Y(15) 1.13154 0.60107 0.00958 1.14111 Z(15) -0.10242 -0.07689 -0.00111 -0.10352 X(16) 1.90714 0.94731 0.00634 1.91348 Y(16) 0.06331 -0.22840 -0.00572 0.05759 Z(16) 0.03578 -0.00756 -0.00010 0.03568 X(17) 3.98874 -0.09986 -0.00194 3.98679 Y(17) -0.93708 0.17530 0.00233 -0.93475 Z(17) 0.16121 -0.02531 -0.00077 0.16045 X(18) 1.43794 -0.39154 -0.00087 1.43708 Y(18) -1.06374 -0.53460 0.01548 -1.04826 Z(18) 0.04040 0.01139 0.00118 0.04158 X(19) 3.51199 -0.35996 -0.02642 3.48557 Y(19) 0.09099 -0.69856 -0.01669 0.07430 Z(19) 0.03080 0.09148 0.00252 0.03332 X(20) 5.37804 -0.15124 0.00107 5.37911 Y(20) 1.12050 -0.02639 -0.00093 1.11956 Z(20) -0.09560 -0.00075 -0.00023 -0.09583 ------------------------------------------------------------------------------- ==> 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 -494.58597940 -9.20e-04 1.15e-01 3.94e-02 o 5.32e-02 1.61e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7450565367 -2.0904488782 -0.1617940030 H -3.9520385642 -2.1506205134 -0.3222279121 H -0.1382461415 -1.1687934004 0.0248629947 C -4.3427485952 -1.1247503068 -0.1515354265 C -1.9959471785 -0.0716918049 0.0242473492 H -4.0318317098 0.9054013988 0.1751031495 N -1.4104424282 1.0962626982 0.1149390807 H -1.9486251463 1.9758371492 0.2041580988 H -0.3045974609 1.2003227499 0.0503539619 C -3.5328859111 -0.0936328166 0.0173240182 N -1.2972633352 -1.1635812799 -0.0522258127 H -5.4656420352 -1.0417589440 -0.1382149128 H 3.7947120353 2.1473918418 -0.2376374164 O 1.3844473239 1.1260017805 0.0341674182 C 4.2570850719 1.1411142803 -0.1035239591 C 1.9134827638 0.0575873841 0.0356793504 H 3.9867940544 -0.9347512751 0.1604452919 O 1.4370763454 -1.0482616598 0.0415821544 C 3.4855673222 0.0742987245 0.0333198842 H 5.3791092552 1.1195649571 -0.0958280959 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.746241947752 -2.090855242598 -0.161881813670 H -3.953223975277 -2.151026877802 -0.322315722741 H -0.139431552517 -1.169199764768 0.024775184057 C -4.343934006251 -1.125156671195 -0.151623237156 C -1.997132589529 -0.072098169342 0.024159538552 H -4.033017120810 0.904995034358 0.175015338843 N -1.411627839190 1.095856333769 0.114851270105 H -1.949810557334 1.975430784804 0.204070288129 H -0.305782871924 1.199916385538 0.050266151245 C -3.534071322169 -0.094039180990 0.017236207559 N -1.298448746225 -1.163987644261 -0.052313623286 H -5.466827446190 -1.042165308433 -0.138302723440 H 3.793526624239 2.146985477423 -0.237725226980 O 1.383261912854 1.125595416131 0.034079607558 C 4.255899660873 1.140707915901 -0.103611769708 C 1.912297352811 0.057181019660 0.035591539732 H 3.985608643404 -0.935157639532 0.160357481266 O 1.435890934360 -1.048668024200 0.041494343804 C 3.484381911188 0.073892360083 0.033232073559 H 5.377923844139 1.119158592672 -0.095915906493 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:14:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.746241947752 -2.090855242598 -0.161881813670 1.007825032230 H -3.953223975277 -2.151026877802 -0.322315722741 1.007825032230 H -0.139431552517 -1.169199764768 0.024775184057 1.007825032230 C -4.343934006251 -1.125156671195 -0.151623237156 12.000000000000 C -1.997132589529 -0.072098169342 0.024159538552 12.000000000000 H -4.033017120810 0.904995034358 0.175015338843 1.007825032230 N -1.411627839190 1.095856333769 0.114851270105 14.003074004430 H -1.949810557334 1.975430784804 0.204070288129 1.007825032230 H -0.305782871924 1.199916385538 0.050266151245 1.007825032230 C -3.534071322169 -0.094039180990 0.017236207559 12.000000000000 N -1.298448746225 -1.163987644261 -0.052313623286 14.003074004430 H -5.466827446190 -1.042165308433 -0.138302723440 1.007825032230 H 3.793526624239 2.146985477423 -0.237725226980 1.007825032230 O 1.383261912854 1.125595416131 0.034079607558 15.994914619570 C 4.255899660873 1.140707915901 -0.103611769708 12.000000000000 C 1.912297352811 0.057181019660 0.035591539732 12.000000000000 H 3.985608643404 -0.935157639532 0.160357481266 1.007825032230 O 1.435890934360 -1.048668024200 0.041494343804 15.994914619570 C 3.484381911188 0.073892360083 0.033232073559 12.000000000000 H 5.377923844139 1.119158592672 -0.095915906493 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15663 B = 0.01534 C = 0.01400 [cm^-1] Rotational constants: A = 4695.58022 B = 459.97918 C = 419.56221 [MHz] Nuclear repulsion = 490.416304145534298 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422548 Total Blocks = 3112 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.215 GiB; user supplied 47.554 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48695 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 19.1191 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.341 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9535515446E-03. Reciprocal condition number of the overlap matrix is 3.8184160833E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.61110836821018 -4.94611e+02 1.11700e-03 @DF-RKS iter 1: -494.59682760010134 1.42808e-02 3.34295e-04 ADIIS/DIIS @DF-RKS iter 2: -494.59228951386973 4.53809e-03 6.24627e-04 ADIIS/DIIS @DF-RKS iter 3: -494.59896601638167 -6.67650e-03 8.05851e-05 DIIS @DF-RKS iter 4: -494.59906383774859 -9.78214e-05 2.22943e-05 DIIS @DF-RKS iter 5: -494.59906990127274 -6.06352e-06 8.25356e-06 DIIS @DF-RKS iter 6: -494.59907107647945 -1.17521e-06 1.45101e-06 DIIS @DF-RKS iter 7: -494.59907110035118 -2.38717e-08 7.97875e-07 DIIS @DF-RKS iter 8: -494.59907111049563 -1.01444e-08 1.00706e-07 DIIS @DF-RKS iter 9: -494.59907111060880 -1.13175e-10 5.13232e-08 DIIS @DF-RKS iter 10: -494.59907111065246 -4.36557e-11 1.61931e-08 DIIS @DF-RKS iter 11: -494.59907111065274 -2.84217e-13 6.59786e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999868554 ; deviation = -1.314e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.068643 2A -19.064966 3A -14.379741 4A -14.373501 5A -10.328053 6A -10.252863 7A -10.247834 8A -10.246499 9A -10.156249 10A -10.151121 11A -1.044832 12A -1.005585 13A -0.952758 14A -0.902899 15A -0.821408 16A -0.726750 17A -0.678290 18A -0.625221 19A -0.574457 20A -0.558084 21A -0.552160 22A -0.504730 23A -0.486316 24A -0.474792 25A -0.444135 26A -0.441203 27A -0.430809 28A -0.410232 29A -0.398146 30A -0.396468 31A -0.386091 32A -0.325212 33A -0.323394 34A -0.291209 35A -0.242129 36A -0.237185 37A -0.229199 38A -0.222609 Virtual: 39A -0.075197 40A 0.017415 41A 0.025361 42A 0.031055 43A 0.045124 44A 0.058518 45A 0.102965 46A 0.112056 47A 0.120301 48A 0.139876 49A 0.158529 50A 0.161308 51A 0.185800 52A 0.192017 53A 0.227975 54A 0.269733 55A 0.299962 56A 0.312274 57A 0.329786 58A 0.348472 59A 0.382813 60A 0.400952 61A 0.403779 62A 0.419926 63A 0.434928 64A 0.444904 65A 0.458648 66A 0.474443 67A 0.488477 68A 0.493055 69A 0.499816 70A 0.505543 71A 0.521638 72A 0.546059 73A 0.552423 74A 0.569623 75A 0.585359 76A 0.613742 77A 0.627318 78A 0.637260 79A 0.646463 80A 0.661745 81A 0.678169 82A 0.701284 83A 0.708393 84A 0.717101 85A 0.728971 86A 0.750766 87A 0.769972 88A 0.771566 89A 0.793566 90A 0.826383 91A 0.841703 92A 0.867648 93A 0.896062 94A 0.925519 95A 0.936433 96A 0.949414 97A 0.950522 98A 0.968757 99A 0.982131 100A 0.994672 101A 1.005527 102A 1.040177 103A 1.041059 104A 1.068071 105A 1.071447 106A 1.087084 107A 1.096084 108A 1.117873 109A 1.150206 110A 1.173019 111A 1.209821 112A 1.217523 113A 1.295625 114A 1.299762 115A 1.329441 116A 1.342682 117A 1.362777 118A 1.398196 119A 1.405339 120A 1.419558 121A 1.453924 122A 1.461374 123A 1.482400 124A 1.499166 125A 1.505948 126A 1.516832 127A 1.530178 128A 1.565571 129A 1.568550 130A 1.602730 131A 1.607741 132A 1.627168 133A 1.640502 134A 1.653121 135A 1.654531 136A 1.672879 137A 1.687603 138A 1.693512 139A 1.713146 140A 1.718370 141A 1.728426 142A 1.809634 143A 1.844845 144A 1.868926 145A 1.878325 146A 1.897215 147A 1.929820 148A 1.940134 149A 1.965885 150A 1.978297 151A 2.006159 152A 2.016453 153A 2.042223 154A 2.077743 155A 2.084091 156A 2.099400 157A 2.143400 158A 2.158137 159A 2.181425 160A 2.211163 161A 2.219205 162A 2.257299 163A 2.285830 164A 2.321560 165A 2.338823 166A 2.377371 167A 2.390129 168A 2.403949 169A 2.432658 170A 2.457445 171A 2.564245 172A 2.637040 173A 2.655298 174A 2.661978 175A 2.680120 176A 2.712484 177A 2.721014 178A 2.782332 179A 2.817332 180A 2.854396 181A 2.935875 182A 3.032505 183A 3.080795 184A 3.190852 185A 3.317393 186A 3.420876 187A 3.490966 188A 3.553040 189A 3.610305 190A 3.693887 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.59907111065274 => Energetics <= Nuclear Repulsion Energy = 490.4163041455342977 One-Electron Energy = -1645.0190625748386992 Two-Electron Energy = 714.4149678695872581 DFT Exchange-Correlation Energy = -54.4112805509356079 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.5990711106528011 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 : 0.6784331 -4.1383937 -3.4599606 Dipole Y : -0.1633706 -0.0387298 -0.2021004 Dipole Z : 0.2868701 -0.3201115 -0.0332414 Magnitude : 3.4660174 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:15:05 2023 Module time: user time = 45.10 seconds = 0.75 minutes system time = 0.22 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 179.48 seconds = 2.99 minutes system time = 1.55 seconds = 0.03 minutes total time = 187 seconds = 3.12 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:15:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.746241947752 -2.090855242598 -0.161881813670 1.007825032230 H -3.953223975277 -2.151026877802 -0.322315722741 1.007825032230 H -0.139431552517 -1.169199764768 0.024775184057 1.007825032230 C -4.343934006251 -1.125156671195 -0.151623237156 12.000000000000 C -1.997132589529 -0.072098169342 0.024159538552 12.000000000000 H -4.033017120810 0.904995034358 0.175015338843 1.007825032230 N -1.411627839190 1.095856333769 0.114851270105 14.003074004430 H -1.949810557334 1.975430784804 0.204070288129 1.007825032230 H -0.305782871924 1.199916385538 0.050266151245 1.007825032230 C -3.534071322169 -0.094039180990 0.017236207559 12.000000000000 N -1.298448746225 -1.163987644261 -0.052313623286 14.003074004430 H -5.466827446190 -1.042165308433 -0.138302723440 1.007825032230 H 3.793526624239 2.146985477423 -0.237725226980 1.007825032230 O 1.383261912854 1.125595416131 0.034079607558 15.994914619570 C 4.255899660873 1.140707915901 -0.103611769708 12.000000000000 C 1.912297352811 0.057181019660 0.035591539732 12.000000000000 H 3.985608643404 -0.935157639532 0.160357481266 1.007825032230 O 1.435890934360 -1.048668024200 0.041494343804 15.994914619570 C 3.484381911188 0.073892360083 0.033232073559 12.000000000000 H 5.377923844139 1.119158592672 -0.095915906493 1.007825032230 Nuclear repulsion = 490.416304145534298 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422548 Total Blocks = 3112 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002411356381 -0.019601457065 -0.002917059324 2 0.004173346323 -0.008221725116 -0.001531409737 3 0.016326197392 -0.007769038555 0.004654493801 4 0.015765767601 0.029173996648 0.004727323030 5 0.044453792925 0.000482248326 0.000486182111 6 -0.014283695493 0.014250028095 0.002391467722 7 -0.028155679967 -0.039233378026 -0.000269030218 8 -0.004633737092 0.019725552218 0.002197030677 9 0.015274464167 0.008865791001 -0.003837217090 10 -0.011840203960 -0.036989836608 -0.006175537833 11 -0.038750230615 0.040013155297 0.000597729468 12 -0.022136211854 -0.001993372691 -0.000124597176 13 -0.004306087405 0.011107722973 -0.002025174633 14 0.065251746380 -0.099574459747 0.001338765492 15 -0.011746375482 -0.029362463165 0.003672023860 16 -0.112819794483 0.002106501290 0.000522019722 17 0.013012426376 -0.017103892721 0.002519949067 18 0.057527359795 0.094178942761 -0.001282630624 19 0.001547131419 0.036583403737 -0.005003092765 20 0.017790022046 0.003355149726 0.000084120383 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:15:20 2023 Module time: user time = 14.97 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 194.46 seconds = 3.24 minutes system time = 1.67 seconds = 0.03 minutes total time = 202 seconds = 3.37 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29991903 -3.95114378 -0.30591229 1.000000 1.007825 -7.47051063 -4.06485169 -0.60908844 1.000000 1.007825 -0.26348745 -2.20946734 0.04681831 6.000000 12.000000 -8.20884558 -2.12623796 -0.28652639 6.000000 12.000000 -3.77403363 -0.13624579 0.04565491 1.000000 1.007825 -7.62129782 1.71019276 0.33073106 7.000000 14.003074 -2.66759001 2.07086834 0.21703745 1.000000 1.007825 -3.68460795 3.73302316 0.38563695 1.000000 1.007825 -0.57784588 2.26751334 0.09498926 6.000000 12.000000 -6.67842691 -0.17770830 0.03257171 7.000000 14.003074 -2.45371252 -2.19961786 -0.09885842 1.000000 1.007825 -10.33080665 -1.96940701 -0.26135427 1.000000 1.007825 7.16872637 4.05721455 -0.44923557 8.000000 15.994915 2.61398618 2.12706706 0.06440112 6.000000 12.000000 8.04248478 2.15562555 -0.19579787 6.000000 12.000000 3.61371827 0.10805647 0.06725826 1.000000 1.007825 7.53170878 -1.76719182 0.30303172 8.000000 15.994915 2.71344061 -1.98169536 0.07841295 6.000000 12.000000 6.58452753 0.13963632 0.06279952 1.000000 1.007825 10.16280319 2.11490323 -0.18125479 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.299919 -1.746242 Y(1) = -3.951144 -2.090855 Z(1) = -0.305912 -0.161882 X(2) = -7.470511 -3.953224 Y(2) = -4.064852 -2.151027 Z(2) = -0.609088 -0.322316 X(3) = -0.263487 -0.139432 Y(3) = -2.209467 -1.169200 Z(3) = 0.046818 0.024775 X(4) = -8.208846 -4.343934 Y(4) = -2.126238 -1.125157 Z(4) = -0.286526 -0.151623 X(5) = -3.774034 -1.997133 Y(5) = -0.136246 -0.072098 Z(5) = 0.045655 0.024160 X(6) = -7.621298 -4.033017 Y(6) = 1.710193 0.904995 Z(6) = 0.330731 0.175015 X(7) = -2.667590 -1.411628 Y(7) = 2.070868 1.095856 Z(7) = 0.217037 0.114851 X(8) = -3.684608 -1.949811 Y(8) = 3.733023 1.975431 Z(8) = 0.385637 0.204070 X(9) = -0.577846 -0.305783 Y(9) = 2.267513 1.199916 Z(9) = 0.094989 0.050266 X(10) = -6.678427 -3.534071 Y(10) = -0.177708 -0.094039 Z(10) = 0.032572 0.017236 X(11) = -2.453713 -1.298449 Y(11) = -2.199618 -1.163988 Z(11) = -0.098858 -0.052314 X(12) = -10.330807 -5.466827 Y(12) = -1.969407 -1.042165 Z(12) = -0.261354 -0.138303 X(13) = 7.168726 3.793527 Y(13) = 4.057215 2.146985 Z(13) = -0.449236 -0.237725 X(14) = 2.613986 1.383262 Y(14) = 2.127067 1.125595 Z(14) = 0.064401 0.034080 X(15) = 8.042485 4.255900 Y(15) = 2.155626 1.140708 Z(15) = -0.195798 -0.103612 X(16) = 3.613718 1.912297 Y(16) = 0.108056 0.057181 Z(16) = 0.067258 0.035592 X(17) = 7.531709 3.985609 Y(17) = -1.767192 -0.935158 Z(17) = 0.303032 0.160357 X(18) = 2.713441 1.435891 Y(18) = -1.981695 -1.048668 Z(18) = 0.078413 0.041494 X(19) = 6.584528 3.484382 Y(19) = 0.139636 0.073892 Z(19) = 0.062800 0.033232 X(20) = 10.162803 5.377924 Y(20) = 2.114903 1.119159 Z(20) = -0.181255 -0.095916 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74624 0.01987 0.00435 -1.74189 Y(1) -2.09086 0.16149 0.02314 -2.06772 Z(1) -0.16188 0.02403 0.00362 -0.15826 X(2) -3.95322 -0.03438 -0.00168 -3.95491 Y(2) -2.15103 0.06774 -0.00610 -2.15712 Z(2) -0.32232 0.01262 -0.00090 -0.32321 X(3) -0.13943 -0.13451 -0.01947 -0.15890 Y(3) -1.16920 0.06401 0.00579 -1.16341 Z(3) 0.02478 -0.03835 -0.00732 0.01746 X(4) -4.34393 -0.12989 0.01320 -4.33074 Y(4) -1.12516 -0.24036 0.00612 -1.11904 Z(4) -0.15162 -0.03895 0.00130 -0.15032 X(5) -1.99713 -0.36624 -0.00066 -1.99779 Y(5) -0.07210 -0.00397 0.00134 -0.07076 Z(5) 0.02416 -0.00401 0.00095 0.02511 X(6) -4.03302 0.11768 0.00618 -4.02683 Y(6) 0.90500 -0.11740 -0.00042 0.90457 Z(6) 0.17502 -0.01970 -0.00027 0.17475 X(7) -1.41163 0.23197 0.00910 -1.40253 Y(7) 1.09586 0.32323 -0.00247 1.09339 Z(7) 0.11485 0.00222 -0.00485 0.11000 X(8) -1.94981 0.03818 0.00696 -1.94285 Y(8) 1.97543 -0.16251 -0.02330 1.95213 Z(8) 0.20407 -0.01810 -0.00277 0.20130 X(9) -0.30578 -0.12584 -0.02027 -0.32605 Y(9) 1.19992 -0.07304 -0.00848 1.19143 Z(9) 0.05027 0.03161 0.00613 0.05640 X(10) -3.53407 0.09755 0.01348 -3.52060 Y(10) -0.09404 0.30475 0.00156 -0.09248 Z(10) 0.01724 0.05088 0.00018 0.01742 X(11) -1.29845 0.31925 0.01252 -1.28593 Y(11) -1.16399 -0.32966 0.00021 -1.16378 Z(11) -0.05231 -0.00492 0.00309 -0.04922 X(12) -5.46683 0.18237 0.00378 -5.46305 Y(12) -1.04217 0.01642 0.00091 -1.04126 Z(12) -0.13830 0.00103 -0.00016 -0.13846 X(13) 3.79353 0.03548 -0.00266 3.79087 Y(13) 2.14699 -0.09151 0.00203 2.14901 Z(13) -0.23773 0.01668 0.00032 -0.23740 X(14) 1.38326 -0.53759 -0.01197 1.37130 Y(14) 1.12560 0.82037 0.00499 1.13058 Z(14) 0.03408 -0.01103 -0.00234 0.03174 X(15) 4.25590 0.09678 -0.01052 4.24538 Y(15) 1.14071 0.24191 -0.00576 1.13495 Z(15) -0.10361 -0.03025 0.00088 -0.10273 X(16) 1.91230 0.92949 0.02281 1.93511 Y(16) 0.05718 -0.01735 0.00497 0.06215 Z(16) 0.03559 -0.00430 -0.00005 0.03555 X(17) 3.98561 -0.10721 -0.00549 3.98012 Y(17) -0.93516 0.14091 0.00318 -0.93198 Z(17) 0.16036 -0.02076 -0.00117 0.15918 X(18) 1.43589 -0.47395 -0.01493 1.42097 Y(18) -1.04867 -0.77591 -0.00696 -1.05563 Z(18) 0.04149 0.01057 0.00174 0.04323 X(19) 3.48438 -0.01275 -0.01554 3.46884 Y(19) 0.07389 -0.30140 -0.00325 0.07064 Z(19) 0.03323 0.04122 0.00096 0.03419 X(20) 5.37792 -0.14657 -0.00116 5.37677 Y(20) 1.11916 -0.02764 -0.00209 1.11707 Z(20) -0.09592 -0.00069 -0.00037 -0.09629 ------------------------------------------------------------------------------- ==> 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 -494.59907111 -1.31e-02 1.13e-01 3.03e-02 o 4.40e-02 1.61e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7418915782 -2.0677192165 -0.1582612163 H -3.9549074988 -2.1571225312 -0.3232122363 H -0.1589030818 -1.1634072850 0.0174557386 C -4.3307378205 -1.1190402986 -0.1503219647 C -1.9977909523 -0.0707628082 0.0251131447 H -4.0268334293 0.9045723141 0.1747483453 N -1.4025320365 1.0933855367 0.1100044284 H -1.9428498225 1.9521333297 0.2012978378 H -0.3260536989 1.1914348626 0.0563968962 C -3.5205951486 -0.0924794746 0.0174209897 N -1.2859328383 -1.1637807516 -0.0492186727 H -5.4630522068 -1.0412562271 -0.1384581914 H 3.7908672711 2.1490137314 -0.2374002609 O 1.3712951745 1.1305810862 0.0317419111 C 4.2453833979 1.1349491843 -0.1027285981 C 1.9351069929 0.0621517416 0.0355460039 H 3.9801159845 -0.9319752589 0.1591827576 O 1.4209651027 -1.0556292116 0.0432298983 C 3.4688418735 0.0706378460 0.0341888176 H 5.3767685046 1.1170704921 -0.0962869828 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.742708054984 -2.067655504385 -0.158357943974 H -3.955723975567 -2.157058819085 -0.323308964018 H -0.159719558576 -1.163343572874 0.017359010924 C -4.331554297286 -1.118976586445 -0.150418692438 C -1.998607429039 -0.070699096123 0.025016416969 H -4.027649906076 0.904636026229 0.174651617604 N -1.403348513301 1.093449248808 0.109907700709 H -1.943666299273 1.952197041821 0.201201110052 H -0.326870175644 1.191498574691 0.056300168504 C -3.521411625338 -0.092415762467 0.017324261942 N -1.286749315081 -1.163717039451 -0.049315400377 H -5.463868683613 -1.041192515027 -0.138554919161 H 3.790050794357 2.149077443511 -0.237496988583 O 1.370478697704 1.130644798292 0.031645183412 C 4.244566921087 1.135012896399 -0.102825325823 C 1.934290516135 0.062215453682 0.035449276207 H 3.979299507705 -0.931911546762 0.159086029844 O 1.420148625921 -1.055565499461 0.043133170542 C 3.468025396774 0.070701558137 0.034092089920 H 5.375952027789 1.117134204256 -0.096383710520 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:15:20 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.742708054984 -2.067655504385 -0.158357943974 1.007825032230 H -3.955723975567 -2.157058819085 -0.323308964018 1.007825032230 H -0.159719558576 -1.163343572874 0.017359010924 1.007825032230 C -4.331554297286 -1.118976586445 -0.150418692438 12.000000000000 C -1.998607429039 -0.070699096123 0.025016416969 12.000000000000 H -4.027649906076 0.904636026229 0.174651617604 1.007825032230 N -1.403348513301 1.093449248808 0.109907700709 14.003074004430 H -1.943666299273 1.952197041821 0.201201110052 1.007825032230 H -0.326870175644 1.191498574691 0.056300168504 1.007825032230 C -3.521411625338 -0.092415762467 0.017324261942 12.000000000000 N -1.286749315081 -1.163717039451 -0.049315400377 14.003074004430 H -5.463868683613 -1.041192515027 -0.138554919161 1.007825032230 H 3.790050794357 2.149077443511 -0.237496988583 1.007825032230 O 1.370478697704 1.130644798292 0.031645183412 15.994914619570 C 4.244566921087 1.135012896399 -0.102825325823 12.000000000000 C 1.934290516135 0.062215453682 0.035449276207 12.000000000000 H 3.979299507705 -0.931911546762 0.159086029844 1.007825032230 O 1.420148625921 -1.055565499461 0.043133170542 15.994914619570 C 3.468025396774 0.070701558137 0.034092089920 12.000000000000 H 5.375952027789 1.117134204256 -0.096383710520 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15669 B = 0.01543 C = 0.01407 [cm^-1] Rotational constants: A = 4697.34929 B = 462.58770 C = 421.73599 [MHz] Nuclear repulsion = 490.949640375846400 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422465 Total Blocks = 3124 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.215 GiB; user supplied 47.551 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48692 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.9307 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.344 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9070346920E-03. Reciprocal condition number of the overlap matrix is 3.6998643506E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.61675850618332 -4.94617e+02 8.57502e-04 @DF-RKS iter 1: -494.60833613292328 8.42237e-03 3.14095e-04 ADIIS/DIIS @DF-RKS iter 2: -494.60585642254648 2.47971e-03 5.26066e-04 ADIIS/DIIS @DF-RKS iter 3: -494.60991990139155 -4.06348e-03 7.00069e-05 DIIS @DF-RKS iter 4: -494.60998409115126 -6.41898e-05 2.60948e-05 DIIS @DF-RKS iter 5: -494.60999278479494 -8.69364e-06 8.28450e-06 DIIS @DF-RKS iter 6: -494.60999375344443 -9.68649e-07 1.88182e-06 DIIS @DF-RKS iter 7: -494.60999379978813 -4.63437e-08 9.23377e-07 DIIS @DF-RKS iter 8: -494.60999381420834 -1.44202e-08 1.48937e-07 DIIS @DF-RKS iter 9: -494.60999381443349 -2.25157e-10 9.26524e-08 DIIS @DF-RKS iter 10: -494.60999381457157 -1.38073e-10 1.84648e-08 DIIS @DF-RKS iter 11: -494.60999381457333 -1.76215e-12 5.97654e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999857801 ; deviation = -1.422e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.060795 2A -19.059954 3A -14.379035 4A -14.371543 5A -10.328970 6A -10.254222 7A -10.250849 8A -10.243536 9A -10.160312 10A -10.153697 11A -1.029593 12A -1.007872 13A -0.934822 14A -0.906248 15A -0.824971 16A -0.731088 17A -0.683443 18A -0.628176 19A -0.578525 20A -0.561520 21A -0.556625 22A -0.507198 23A -0.488681 24A -0.476184 25A -0.447150 26A -0.445149 27A -0.425719 28A -0.408365 29A -0.399315 30A -0.386920 31A -0.379040 32A -0.325755 33A -0.323697 34A -0.292271 35A -0.239268 36A -0.231710 37A -0.226699 38A -0.218088 Virtual: 39A -0.078208 40A 0.018376 41A 0.019609 42A 0.031455 43A 0.044653 44A 0.059698 45A 0.103464 46A 0.109643 47A 0.122083 48A 0.138671 49A 0.159456 50A 0.164628 51A 0.193283 52A 0.195778 53A 0.232764 54A 0.270960 55A 0.308288 56A 0.311723 57A 0.335761 58A 0.348656 59A 0.383208 60A 0.399569 61A 0.403741 62A 0.418054 63A 0.438747 64A 0.445511 65A 0.464090 66A 0.477166 67A 0.489082 68A 0.494797 69A 0.500223 70A 0.504610 71A 0.519173 72A 0.545766 73A 0.550671 74A 0.572705 75A 0.582294 76A 0.622480 77A 0.625520 78A 0.633367 79A 0.643830 80A 0.659785 81A 0.678221 82A 0.687481 83A 0.709471 84A 0.720286 85A 0.727938 86A 0.752246 87A 0.761436 88A 0.771568 89A 0.790647 90A 0.826290 91A 0.844293 92A 0.867718 93A 0.902362 94A 0.924103 95A 0.938706 96A 0.952817 97A 0.954218 98A 0.970694 99A 0.985918 100A 0.996176 101A 1.012367 102A 1.039711 103A 1.041067 104A 1.066333 105A 1.071601 106A 1.087750 107A 1.095448 108A 1.116761 109A 1.152702 110A 1.179765 111A 1.214217 112A 1.223223 113A 1.298562 114A 1.304471 115A 1.330446 116A 1.335735 117A 1.372892 118A 1.403261 119A 1.406743 120A 1.419574 121A 1.456906 122A 1.457521 123A 1.481310 124A 1.501020 125A 1.513599 126A 1.516595 127A 1.541502 128A 1.562305 129A 1.565716 130A 1.603364 131A 1.610803 132A 1.630076 133A 1.649146 134A 1.657129 135A 1.661444 136A 1.678206 137A 1.689179 138A 1.701487 139A 1.714263 140A 1.718356 141A 1.741045 142A 1.825166 143A 1.847177 144A 1.875694 145A 1.882155 146A 1.905288 147A 1.913618 148A 1.935012 149A 1.968098 150A 1.979013 151A 2.013493 152A 2.020317 153A 2.039941 154A 2.095388 155A 2.101466 156A 2.106098 157A 2.158072 158A 2.170643 159A 2.187197 160A 2.214858 161A 2.227787 162A 2.266541 163A 2.290156 164A 2.318323 165A 2.345867 166A 2.376090 167A 2.398058 168A 2.412087 169A 2.437578 170A 2.461528 171A 2.558692 172A 2.632407 173A 2.653073 174A 2.670408 175A 2.674700 176A 2.721665 177A 2.734770 178A 2.790922 179A 2.839229 180A 2.867838 181A 2.944429 182A 3.034038 183A 3.088923 184A 3.194697 185A 3.281345 186A 3.422043 187A 3.462027 188A 3.536594 189A 3.606081 190A 3.682537 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.60999381457333 => Energetics <= Nuclear Repulsion Energy = 490.9496403758463998 One-Electron Energy = -1646.1607746972795212 Two-Electron Energy = 715.0183611349175408 DFT Exchange-Correlation Energy = -54.4172206280577342 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6099938145732722 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 : 0.7060526 -4.1738639 -3.4678113 Dipole Y : -0.1285451 -0.0431387 -0.1716839 Dipole Z : 0.2892117 -0.3237167 -0.0345050 Magnitude : 3.4722300 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:16:05 2023 Module time: user time = 45.20 seconds = 0.75 minutes system time = 0.22 seconds = 0.00 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 239.78 seconds = 4.00 minutes system time = 1.89 seconds = 0.03 minutes total time = 247 seconds = 4.12 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:16:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.742708054984 -2.067655504385 -0.158357943974 1.007825032230 H -3.955723975567 -2.157058819085 -0.323308964018 1.007825032230 H -0.159719558576 -1.163343572874 0.017359010924 1.007825032230 C -4.331554297286 -1.118976586445 -0.150418692438 12.000000000000 C -1.998607429039 -0.070699096123 0.025016416969 12.000000000000 H -4.027649906076 0.904636026229 0.174651617604 1.007825032230 N -1.403348513301 1.093449248808 0.109907700709 14.003074004430 H -1.943666299273 1.952197041821 0.201201110052 1.007825032230 H -0.326870175644 1.191498574691 0.056300168504 1.007825032230 C -3.521411625338 -0.092415762467 0.017324261942 12.000000000000 N -1.286749315081 -1.163717039451 -0.049315400377 14.003074004430 H -5.463868683613 -1.041192515027 -0.138554919161 1.007825032230 H 3.790050794357 2.149077443511 -0.237496988583 1.007825032230 O 1.370478697704 1.130644798292 0.031645183412 15.994914619570 C 4.244566921087 1.135012896399 -0.102825325823 12.000000000000 C 1.934290516135 0.062215453682 0.035449276207 12.000000000000 H 3.979299507705 -0.931911546762 0.159086029844 1.007825032230 O 1.420148625921 -1.055565499461 0.043133170542 15.994914619570 C 3.468025396774 0.070701558137 0.034092089920 12.000000000000 H 5.375952027789 1.117134204256 -0.096383710520 1.007825032230 Nuclear repulsion = 490.949640375846400 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422465 Total Blocks = 3124 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001346158387 -0.006126705960 -0.001545931081 2 0.003822671410 -0.012258838733 -0.002235704310 3 0.006861182123 -0.007186957599 0.003248298964 4 0.023692425649 0.037819783919 0.006225822782 5 0.029020086742 0.006302488992 0.001193350484 6 -0.015287624769 0.014467607113 0.002449968513 7 -0.016171423662 -0.027341278990 -0.000704716588 8 0.000470881900 0.007225826087 0.001069263387 9 0.002500866434 0.007255896154 -0.002387966637 10 -0.008955491388 -0.040442420110 -0.006925360192 11 -0.023540704904 0.022012587965 0.000093115910 12 -0.026921096851 -0.002930253198 -0.000304881178 13 -0.004475323890 0.013588211182 -0.002325725707 14 0.046526523215 -0.076537314662 0.001306484231 15 -0.016106791029 -0.033313290580 0.004113813387 16 -0.064897287162 0.015442373527 0.000115189619 17 0.014390607104 -0.016064287948 0.002343031696 18 0.034458801794 0.058792144528 -0.000929370152 19 -0.009777354941 0.034807760549 -0.004708590504 20 0.023078571890 0.004447447839 -0.000051423156 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:16:21 2023 Module time: user time = 14.99 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 254.77 seconds = 4.25 minutes system time = 2.00 seconds = 0.03 minutes total time = 263 seconds = 4.38 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29324094 -3.90730263 -0.29925314 1.000000 1.007825 -7.47523494 -4.07625040 -0.61096540 1.000000 1.007825 -0.30182622 -2.19840074 0.03280378 6.000000 12.000000 -8.18545132 -2.11455929 -0.28425013 6.000000 12.000000 -3.77682067 -0.13360193 0.04727418 1.000000 1.007825 -7.61115525 1.70951433 0.33004372 7.000000 14.003074 -2.65194435 2.06631961 0.20769545 1.000000 1.007825 -3.67299698 3.68911775 0.38021499 1.000000 1.007825 -0.61769511 2.25160599 0.10639190 6.000000 12.000000 -6.65450355 -0.17464048 0.03273811 7.000000 14.003074 -2.43160380 -2.19910649 -0.09319260 1.000000 1.007825 -10.32521540 -1.96756870 -0.26183085 1.000000 1.007825 7.16215800 4.06116779 -0.44880426 8.000000 15.994915 2.58982940 2.13660901 0.05980073 6.000000 12.000000 8.02106900 2.14486352 -0.19431170 6.000000 12.000000 3.65527932 0.11757017 0.06698942 1.000000 1.007825 7.51978624 -1.76105760 0.30062903 8.000000 15.994915 2.68369196 -1.99472970 0.08150988 6.000000 12.000000 6.55361820 0.13360658 0.06442471 1.000000 1.007825 10.15907700 2.11107769 -0.18213882 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.293241 -1.742708 Y(1) = -3.907303 -2.067656 Z(1) = -0.299253 -0.158358 X(2) = -7.475235 -3.955724 Y(2) = -4.076250 -2.157059 Z(2) = -0.610965 -0.323309 X(3) = -0.301826 -0.159720 Y(3) = -2.198401 -1.163344 Z(3) = 0.032804 0.017359 X(4) = -8.185451 -4.331554 Y(4) = -2.114559 -1.118977 Z(4) = -0.284250 -0.150419 X(5) = -3.776821 -1.998607 Y(5) = -0.133602 -0.070699 Z(5) = 0.047274 0.025016 X(6) = -7.611155 -4.027650 Y(6) = 1.709514 0.904636 Z(6) = 0.330044 0.174652 X(7) = -2.651944 -1.403349 Y(7) = 2.066320 1.093449 Z(7) = 0.207695 0.109908 X(8) = -3.672997 -1.943666 Y(8) = 3.689118 1.952197 Z(8) = 0.380215 0.201201 X(9) = -0.617695 -0.326870 Y(9) = 2.251606 1.191499 Z(9) = 0.106392 0.056300 X(10) = -6.654504 -3.521412 Y(10) = -0.174640 -0.092416 Z(10) = 0.032738 0.017324 X(11) = -2.431604 -1.286749 Y(11) = -2.199106 -1.163717 Z(11) = -0.093193 -0.049315 X(12) = -10.325215 -5.463869 Y(12) = -1.967569 -1.041193 Z(12) = -0.261831 -0.138555 X(13) = 7.162158 3.790051 Y(13) = 4.061168 2.149077 Z(13) = -0.448804 -0.237497 X(14) = 2.589829 1.370479 Y(14) = 2.136609 1.130645 Z(14) = 0.059801 0.031645 X(15) = 8.021069 4.244567 Y(15) = 2.144864 1.135013 Z(15) = -0.194312 -0.102825 X(16) = 3.655279 1.934291 Y(16) = 0.117570 0.062215 Z(16) = 0.066989 0.035449 X(17) = 7.519786 3.979300 Y(17) = -1.761058 -0.931912 Z(17) = 0.300629 0.159086 X(18) = 2.683692 1.420149 Y(18) = -1.994730 -1.055565 Z(18) = 0.081510 0.043133 X(19) = 6.553618 3.468025 Y(19) = 0.133607 0.070702 Z(19) = 0.064425 0.034092 X(20) = 10.159077 5.375952 Y(20) = 2.111078 1.117134 Z(20) = -0.182139 -0.096384 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74271 -0.01109 -0.00117 -1.74388 Y(1) -2.06766 0.05048 0.03484 -2.03282 Z(1) -0.15836 0.01274 0.00939 -0.14897 X(2) -3.95572 -0.03149 -0.00842 -3.96415 Y(2) -2.15706 0.10100 0.00891 -2.14815 Z(2) -0.32331 0.01842 0.00226 -0.32105 X(3) -0.15972 -0.05653 -0.04140 -0.20112 Y(3) -1.16334 0.05921 0.03033 -1.13302 Z(3) 0.01736 -0.02676 -0.02458 -0.00722 X(4) -4.33155 -0.19520 0.02126 -4.31030 Y(4) -1.11898 -0.31159 -0.01485 -1.13383 Z(4) -0.15042 -0.05129 -0.00177 -0.15219 X(5) -1.99861 -0.23909 0.01270 -1.98590 Y(5) -0.07070 -0.05192 -0.01777 -0.08847 Z(5) 0.02502 -0.00983 -0.00039 0.02463 X(6) -4.02765 0.12595 0.05111 -3.97654 Y(6) 0.90464 -0.11919 -0.02011 0.88453 Z(6) 0.17465 -0.02018 -0.00432 0.17033 X(7) -1.40335 0.13323 0.01452 -1.38883 Y(7) 1.09345 0.22526 -0.01247 1.08098 Z(7) 0.10991 0.00581 -0.01367 0.09624 X(8) -1.94367 -0.00388 0.00304 -1.94063 Y(8) 1.95220 -0.05953 -0.03956 1.91264 Z(8) 0.20120 -0.00881 -0.00656 0.19465 X(9) -0.32687 -0.02060 -0.02136 -0.34823 Y(9) 1.19150 -0.05978 -0.03378 1.15772 Z(9) 0.05630 0.01967 0.01889 0.07519 X(10) -3.52141 0.07378 0.00551 -3.51590 Y(10) -0.09242 0.33319 0.02388 -0.06854 Z(10) 0.01732 0.05706 0.00509 0.02241 X(11) -1.28675 0.19395 0.02759 -1.25916 Y(11) -1.16372 -0.18136 0.03120 -1.13251 Z(11) -0.04932 -0.00077 0.01201 -0.03730 X(12) -5.46387 0.22180 0.07125 -5.39262 Y(12) -1.04119 0.02414 0.01129 -1.02990 Z(12) -0.13855 0.00251 0.00056 -0.13800 X(13) 3.79005 0.03687 -0.00014 3.78991 Y(13) 2.14908 -0.11195 -0.02076 2.12832 Z(13) -0.23750 0.01916 0.00559 -0.23191 X(14) 1.37048 -0.38332 -0.04637 1.32411 Y(14) 1.13064 0.63057 0.06191 1.19256 Z(14) 0.03165 -0.01076 -0.01003 0.02162 X(15) 4.24457 0.13270 -0.02216 4.22240 Y(15) 1.13501 0.27446 0.00859 1.14360 Z(15) -0.10283 -0.03389 0.00003 -0.10280 X(16) 1.93429 0.53467 0.01686 1.95115 Y(16) 0.06222 -0.12723 -0.03002 0.03219 Z(16) 0.03545 -0.00095 0.00145 0.03689 X(17) 3.97930 -0.11856 -0.04605 3.93325 Y(17) -0.93191 0.13235 0.02980 -0.90211 Z(17) 0.15909 -0.01930 -0.00663 0.15245 X(18) 1.42015 -0.28390 -0.03474 1.38541 Y(18) -1.05557 -0.48437 -0.02247 -1.07803 Z(18) 0.04313 0.00766 0.00615 0.04928 X(19) 3.46803 0.08055 0.04073 3.50875 Y(19) 0.07070 -0.28677 -0.01697 0.05373 Z(19) 0.03409 0.03879 0.00435 0.03844 X(20) 5.37595 -0.19014 -0.05728 5.31867 Y(20) 1.11713 -0.03664 -0.01766 1.09948 Z(20) -0.09638 0.00042 -0.00068 -0.09706 ------------------------------------------------------------------------------- ==> 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 -494.60999381 -1.09e-02 7.65e-02 2.21e-02 o 1.35e-01 4.84e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7438783812 -2.0328177823 -0.1489716960 H -3.9641474341 -2.1481527381 -0.3210535990 H -0.2011219639 -1.1330170027 -0.0072222668 C -4.3102956631 -1.1338264466 -0.1521873024 C -1.9859035974 -0.0884719786 0.0246255900 H -3.9765410091 0.8845283587 0.1703300900 N -1.3888303394 1.0809815953 0.0962419118 H -1.9406299665 1.9126362414 0.1946454875 H -0.3482309646 1.1577213002 0.0751872016 C -3.5158978691 -0.0685372423 0.0224133464 N -1.2591600198 -1.1325139000 -0.0373013347 H -5.3926235087 -1.0298998099 -0.1379975155 H 3.7899076930 2.1283188158 -0.2319093761 O 1.3241082381 1.1925593006 0.0216200036 C 4.2224038902 1.1436030871 -0.1027963750 C 1.9511532030 0.0321926703 0.0368949882 H 3.9332473584 -0.9021084604 0.1524533716 O 1.3854088822 -1.0780316413 0.0492815316 C 3.5087515933 0.0537282034 0.0384438639 H 5.3186679128 1.0994774328 -0.0970637846 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.744865664038 -2.035004666644 -0.149068752407 H -3.965134716920 -2.150339622412 -0.321150655425 H -0.202109246685 -1.135203887049 -0.007319323241 C -4.311282945880 -1.136013330942 -0.152284358827 C -1.986890880242 -0.090658862934 0.024528533612 H -3.977528291898 0.882341474443 0.170233033602 N -1.389817622196 1.078794710995 0.096144855411 H -1.941617249335 1.910449357060 0.194548431122 H -0.349218247375 1.155534415866 0.075090145169 C -3.516885151945 -0.070724126556 0.022316289985 N -1.260147302657 -1.134700784335 -0.037398391126 H -5.393610791525 -1.032086694196 -0.138094571865 H 3.788920410211 2.126131931464 -0.232006432546 O 1.323120955297 1.190372416335 0.021522947238 C 4.221416607352 1.141416202768 -0.102893431356 C 1.950165920228 0.030005785953 0.036797931789 H 3.932260075551 -0.904295344726 0.152356315186 O 1.384421599405 -1.080218525635 0.049184475174 C 3.507764310444 0.051541319123 0.038346807504 H 5.317680629964 1.097290548494 -0.097160841047 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:16:21 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.744865664038 -2.035004666644 -0.149068752407 1.007825032230 H -3.965134716920 -2.150339622412 -0.321150655425 1.007825032230 H -0.202109246685 -1.135203887049 -0.007319323241 1.007825032230 C -4.311282945880 -1.136013330942 -0.152284358827 12.000000000000 C -1.986890880242 -0.090658862934 0.024528533612 12.000000000000 H -3.977528291898 0.882341474443 0.170233033602 1.007825032230 N -1.389817622196 1.078794710995 0.096144855411 14.003074004430 H -1.941617249335 1.910449357060 0.194548431122 1.007825032230 H -0.349218247375 1.155534415866 0.075090145169 1.007825032230 C -3.516885151945 -0.070724126556 0.022316289985 12.000000000000 N -1.260147302657 -1.134700784335 -0.037398391126 14.003074004430 H -5.393610791525 -1.032086694196 -0.138094571865 1.007825032230 H 3.788920410211 2.126131931464 -0.232006432546 1.007825032230 O 1.323120955297 1.190372416335 0.021522947238 15.994914619570 C 4.221416607352 1.141416202768 -0.102893431356 12.000000000000 C 1.950165920228 0.030005785953 0.036797931789 12.000000000000 H 3.932260075551 -0.904295344726 0.152356315186 1.007825032230 O 1.384421599405 -1.080218525635 0.049184475174 15.994914619570 C 3.507764310444 0.051541319123 0.038346807504 12.000000000000 H 5.317680629964 1.097290548494 -0.097160841047 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15432 B = 0.01555 C = 0.01415 [cm^-1] Rotational constants: A = 4626.39625 B = 466.31199 C = 424.23269 [MHz] Nuclear repulsion = 490.721567125050456 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422121 Total Blocks = 3142 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.215 GiB; user supplied 47.547 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48687 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.8144 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.348 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0621229121E-03. Reciprocal condition number of the overlap matrix is 3.9232996487E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.64159493791664 -4.94642e+02 2.29369e-03 @DF-RKS iter 1: -494.59318493643786 4.84100e-02 1.06643e-03 ADIIS/DIIS @DF-RKS iter 2: -494.53423987596875 5.89451e-02 2.27443e-03 ADIIS/DIIS @DF-RKS iter 3: -494.61077629612851 -7.65364e-02 3.62037e-04 ADIIS/DIIS @DF-RKS iter 4: -494.61276670822639 -1.99041e-03 7.33465e-05 DIIS @DF-RKS iter 5: -494.61283052318822 -6.38150e-05 3.90661e-05 DIIS @DF-RKS iter 6: -494.61285704700003 -2.65238e-05 5.84550e-06 DIIS @DF-RKS iter 7: -494.61285752789365 -4.80894e-07 2.63733e-06 DIIS @DF-RKS iter 8: -494.61285763687943 -1.08986e-07 7.02376e-07 DIIS @DF-RKS iter 9: -494.61285764503594 -8.15652e-09 2.61185e-07 DIIS @DF-RKS iter 10: -494.61285764614900 -1.11305e-09 7.37105e-08 DIIS @DF-RKS iter 11: -494.61285764623250 -8.35030e-11 2.25883e-08 DIIS @DF-RKS iter 12: -494.61285764623898 -6.48015e-12 7.73287e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999231120 ; deviation = -7.689e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.068371 2A -19.049624 3A -14.373127 4A -14.367690 5A -10.323756 6A -10.253956 7A -10.249640 8A -10.248108 9A -10.156394 10A -10.153729 11A -1.020743 12A -0.995803 13A -0.915237 14A -0.892879 15A -0.826491 16A -0.740754 17A -0.687295 18A -0.635032 19A -0.591812 20A -0.569881 21A -0.562217 22A -0.511882 23A -0.497019 24A -0.479999 25A -0.455883 26A -0.449053 27A -0.428409 28A -0.412550 29A -0.405616 30A -0.368546 31A -0.362211 32A -0.336864 33A -0.324457 34A -0.292786 35A -0.244931 36A -0.225286 37A -0.216838 38A -0.206558 Virtual: 39A -0.080182 40A 0.013324 41A 0.021726 42A 0.036593 43A 0.044202 44A 0.068317 45A 0.113533 46A 0.116104 47A 0.122361 48A 0.137765 49A 0.146585 50A 0.171108 51A 0.197594 52A 0.212961 53A 0.242369 54A 0.268519 55A 0.291047 56A 0.308073 57A 0.346453 58A 0.347243 59A 0.372630 60A 0.391358 61A 0.405277 62A 0.418637 63A 0.437867 64A 0.452320 65A 0.476503 66A 0.486326 67A 0.494639 68A 0.497168 69A 0.503725 70A 0.514974 71A 0.527752 72A 0.541794 73A 0.555112 74A 0.578793 75A 0.596272 76A 0.624220 77A 0.630677 78A 0.635530 79A 0.639884 80A 0.655209 81A 0.672742 82A 0.689645 83A 0.712571 84A 0.720839 85A 0.732077 86A 0.755095 87A 0.760150 88A 0.776514 89A 0.800184 90A 0.827336 91A 0.851937 92A 0.875207 93A 0.913446 94A 0.922446 95A 0.937834 96A 0.954138 97A 0.956613 98A 0.970268 99A 0.988555 100A 0.996763 101A 1.014141 102A 1.034905 103A 1.044063 104A 1.067174 105A 1.076787 106A 1.090868 107A 1.099309 108A 1.118748 109A 1.157445 110A 1.179609 111A 1.216090 112A 1.248277 113A 1.297386 114A 1.309826 115A 1.332043 116A 1.343164 117A 1.392618 118A 1.412588 119A 1.428361 120A 1.432940 121A 1.447757 122A 1.474113 123A 1.493871 124A 1.517926 125A 1.525036 126A 1.529983 127A 1.551364 128A 1.563945 129A 1.581191 130A 1.610720 131A 1.628288 132A 1.635185 133A 1.656441 134A 1.663966 135A 1.675032 136A 1.679842 137A 1.699065 138A 1.719313 139A 1.729111 140A 1.742771 141A 1.759375 142A 1.838216 143A 1.845088 144A 1.877817 145A 1.882983 146A 1.906539 147A 1.926101 148A 1.963372 149A 1.989739 150A 1.994324 151A 2.017996 152A 2.053885 153A 2.084455 154A 2.121096 155A 2.137954 156A 2.149728 157A 2.160639 158A 2.172981 159A 2.219571 160A 2.247345 161A 2.264532 162A 2.290589 163A 2.331542 164A 2.374939 165A 2.401637 166A 2.411107 167A 2.420503 168A 2.467265 169A 2.496535 170A 2.517277 171A 2.602594 172A 2.655594 173A 2.691035 174A 2.704597 175A 2.713522 176A 2.718473 177A 2.777450 178A 2.818591 179A 2.897299 180A 2.922412 181A 2.986364 182A 3.031429 183A 3.115872 184A 3.191699 185A 3.212952 186A 3.346058 187A 3.425592 188A 3.491427 189A 3.574254 190A 3.609956 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.61285764623898 => Energetics <= Nuclear Repulsion Energy = 490.7215671250504556 One-Electron Energy = -1645.7276187992922587 Two-Electron Energy = 714.8571064071352339 DFT Exchange-Correlation Energy = -54.4639123791322888 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6128576462389788 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 : 0.8334902 -4.2309267 -3.3974364 Dipole Y : -0.3248306 -0.0791643 -0.4039949 Dipole Z : 0.2930805 -0.3303570 -0.0372764 Magnitude : 3.4215750 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:17:10 2023 Module time: user time = 48.54 seconds = 0.81 minutes system time = 0.24 seconds = 0.00 minutes total time = 49 seconds = 0.82 minutes Total time: user time = 303.45 seconds = 5.06 minutes system time = 2.24 seconds = 0.04 minutes total time = 312 seconds = 5.20 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:17:10 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.744865664038 -2.035004666644 -0.149068752407 1.007825032230 H -3.965134716920 -2.150339622412 -0.321150655425 1.007825032230 H -0.202109246685 -1.135203887049 -0.007319323241 1.007825032230 C -4.311282945880 -1.136013330942 -0.152284358827 12.000000000000 C -1.986890880242 -0.090658862934 0.024528533612 12.000000000000 H -3.977528291898 0.882341474443 0.170233033602 1.007825032230 N -1.389817622196 1.078794710995 0.096144855411 14.003074004430 H -1.941617249335 1.910449357060 0.194548431122 1.007825032230 H -0.349218247375 1.155534415866 0.075090145169 1.007825032230 C -3.516885151945 -0.070724126556 0.022316289985 12.000000000000 N -1.260147302657 -1.134700784335 -0.037398391126 14.003074004430 H -5.393610791525 -1.032086694196 -0.138094571865 1.007825032230 H 3.788920410211 2.126131931464 -0.232006432546 1.007825032230 O 1.323120955297 1.190372416335 0.021522947238 15.994914619570 C 4.221416607352 1.141416202768 -0.102893431356 12.000000000000 C 1.950165920228 0.030005785953 0.036797931789 12.000000000000 H 3.932260075551 -0.904295344726 0.152356315186 1.007825032230 O 1.384421599405 -1.080218525635 0.049184475174 15.994914619570 C 3.507764310444 0.051541319123 0.038346807504 12.000000000000 H 5.317680629964 1.097290548494 -0.097160841047 1.007825032230 Nuclear repulsion = 490.721567125050456 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422121 Total Blocks = 3142 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.008562424013 -0.009143290675 -0.002513347775 2 -0.006133156344 0.004911234676 0.000523799211 3 -0.019138885587 -0.005350670981 -0.000338461464 4 -0.003335606928 -0.005875193626 -0.000930866137 5 0.043205481955 -0.046962009283 -0.002720894503 6 0.003111693034 -0.017549353979 -0.002611889618 7 0.010504693147 -0.011673893318 -0.001893380611 8 0.004582797066 -0.006377605377 -0.000156750894 9 -0.024186718307 -0.000362688466 0.000372892040 10 -0.023698143751 0.027660274834 0.003499449061 11 0.005852251859 0.072068725447 0.007087878368 12 0.003363787267 -0.002733898129 -0.000212145317 13 0.007489266375 -0.003942306746 -0.000057187692 14 -0.022095550466 0.041783663276 -0.000367982746 15 -0.025588038564 -0.019486441502 0.002336429603 16 0.004040250747 -0.065741358333 0.001142174050 17 -0.014707381843 0.028605230579 -0.003248891473 18 0.006085054784 0.021447313374 -0.000329601776 19 0.058453092250 -0.001813193275 0.000189109242 20 0.000739679733 0.000493641098 0.000274439795 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:17:25 2023 Module time: user time = 15.02 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 318.47 seconds = 5.31 minutes system time = 2.33 seconds = 0.04 minutes total time = 327 seconds = 5.45 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29731823 -3.84560148 -0.28169912 1.000000 1.007825 -7.49301867 -4.06355296 -0.60688678 1.000000 1.007825 -0.38193112 -2.14522444 -0.01383152 6.000000 12.000000 -8.14714402 -2.14675407 -0.28777573 6.000000 12.000000 -3.75467960 -0.17132042 0.04635221 1.000000 1.007825 -7.51643913 1.66738374 0.32169381 7.000000 14.003074 -2.62637467 2.03862655 0.18168745 1.000000 1.007825 -3.66912484 3.61022606 0.36764325 1.000000 1.007825 -0.65992685 2.18364357 0.14189981 6.000000 12.000000 -6.64594975 -0.13364923 0.04217168 7.000000 14.003074 -2.38133328 -2.14427372 -0.07067272 1.000000 1.007825 -10.19244722 -1.95036119 -0.26096092 1.000000 1.007825 7.16002189 4.01780706 -0.43842862 8.000000 15.994915 2.50033624 2.24947785 0.04067248 6.000000 12.000000 7.97732125 2.15696402 -0.19444041 6.000000 12.000000 3.68527949 0.05670272 0.06953801 1.000000 1.007825 7.43089460 -1.70887054 0.28791171 8.000000 15.994915 2.61617767 -2.04131717 0.09294519 6.000000 12.000000 6.62871386 0.09739898 0.07246496 1.000000 1.007825 10.04896001 2.07357862 -0.18360738 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.297318 -1.744866 Y(1) = -3.845601 -2.035005 Z(1) = -0.281699 -0.149069 X(2) = -7.493019 -3.965135 Y(2) = -4.063553 -2.150340 Z(2) = -0.606887 -0.321151 X(3) = -0.381931 -0.202109 Y(3) = -2.145224 -1.135204 Z(3) = -0.013832 -0.007319 X(4) = -8.147144 -4.311283 Y(4) = -2.146754 -1.136013 Z(4) = -0.287776 -0.152284 X(5) = -3.754680 -1.986891 Y(5) = -0.171320 -0.090659 Z(5) = 0.046352 0.024529 X(6) = -7.516439 -3.977528 Y(6) = 1.667384 0.882341 Z(6) = 0.321694 0.170233 X(7) = -2.626375 -1.389818 Y(7) = 2.038627 1.078795 Z(7) = 0.181687 0.096145 X(8) = -3.669125 -1.941617 Y(8) = 3.610226 1.910449 Z(8) = 0.367643 0.194548 X(9) = -0.659927 -0.349218 Y(9) = 2.183644 1.155534 Z(9) = 0.141900 0.075090 X(10) = -6.645950 -3.516885 Y(10) = -0.133649 -0.070724 Z(10) = 0.042172 0.022316 X(11) = -2.381333 -1.260147 Y(11) = -2.144274 -1.134701 Z(11) = -0.070673 -0.037398 X(12) = -10.192447 -5.393611 Y(12) = -1.950361 -1.032087 Z(12) = -0.260961 -0.138095 X(13) = 7.160022 3.788920 Y(13) = 4.017807 2.126132 Z(13) = -0.438429 -0.232006 X(14) = 2.500336 1.323121 Y(14) = 2.249478 1.190372 Z(14) = 0.040672 0.021523 X(15) = 7.977321 4.221417 Y(15) = 2.156964 1.141416 Z(15) = -0.194440 -0.102893 X(16) = 3.685279 1.950166 Y(16) = 0.056703 0.030006 Z(16) = 0.069538 0.036798 X(17) = 7.430895 3.932260 Y(17) = -1.708871 -0.904295 Z(17) = 0.287912 0.152356 X(18) = 2.616178 1.384422 Y(18) = -2.041317 -1.080219 Z(18) = 0.092945 0.049184 X(19) = 6.628714 3.507764 Y(19) = 0.097399 0.051541 Z(19) = 0.072465 0.038347 X(20) = 10.048960 5.317681 Y(20) = 2.073579 1.097291 Z(20) = -0.183607 -0.097161 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74487 0.07054 0.00249 -1.74238 Y(1) -2.03500 0.07533 0.01266 -2.02235 Z(1) -0.14907 0.02071 0.00352 -0.14555 X(2) -3.96513 0.05053 -0.00025 -3.96539 Y(2) -2.15034 -0.04046 -0.00098 -2.15132 Z(2) -0.32115 -0.00432 0.00020 -0.32095 X(3) -0.20211 0.15768 -0.00527 -0.20738 Y(3) -1.13520 0.04408 0.00961 -1.12559 Z(3) -0.00732 0.00279 -0.00696 -0.01428 X(4) -4.31128 0.02748 0.00859 -4.30270 Y(4) -1.13601 0.04840 -0.00026 -1.13627 Z(4) -0.15228 0.00767 0.00021 -0.15207 X(5) -1.98689 -0.35596 -0.00638 -1.99327 Y(5) -0.09066 0.38691 0.01076 -0.07990 Z(5) 0.02453 0.02242 0.00095 0.02548 X(6) -3.97753 -0.02564 0.01180 -3.96573 Y(6) 0.88234 0.14458 0.00160 0.88394 Z(6) 0.17023 0.02152 -0.00007 0.17016 X(7) -1.38982 -0.08655 -0.00244 -1.39226 Y(7) 1.07879 0.09618 -0.00474 1.07406 Z(7) 0.09614 0.01560 -0.00371 0.09244 X(8) -1.94162 -0.03776 -0.00084 -1.94246 Y(8) 1.91045 0.05254 -0.00934 1.90111 Z(8) 0.19455 0.00129 -0.00181 0.19274 X(9) -0.34922 0.19927 0.00176 -0.34746 Y(9) 1.15553 0.00299 -0.00948 1.14605 Z(9) 0.07509 -0.00307 0.00533 0.08042 X(10) -3.51689 0.19524 0.01089 -3.50599 Y(10) -0.07072 -0.22789 -0.00551 -0.07624 Z(10) 0.02232 -0.02883 -0.00019 0.02212 X(11) -1.26015 -0.04822 0.00182 -1.25833 Y(11) -1.13470 -0.59375 -0.01149 -1.14619 Z(11) -0.03740 -0.05840 0.00132 -0.03608 X(12) -5.39361 -0.02771 0.01631 -5.37730 Y(12) -1.03209 0.02252 0.00362 -1.02846 Z(12) -0.13809 0.00175 0.00020 -0.13790 X(13) 3.78892 -0.06170 -0.00374 3.78518 Y(13) 2.12613 0.03248 -0.00335 2.12279 Z(13) -0.23201 0.00047 0.00138 -0.23062 X(14) 1.32312 0.18204 0.00116 1.32428 Y(14) 1.19037 -0.34424 -0.00938 1.18099 Z(14) 0.02152 0.00303 -0.00276 0.01877 X(15) 4.22142 0.21081 0.00082 4.22224 Y(15) 1.14142 0.16054 0.00601 1.14742 Z(15) -0.10289 -0.01925 -0.00044 -0.10334 X(16) 1.95017 -0.03329 -0.00894 1.94122 Y(16) 0.03001 0.54162 0.01375 0.04375 Z(16) 0.03680 -0.00941 0.00006 0.03686 X(17) 3.93226 0.12117 -0.00711 3.92515 Y(17) -0.90430 -0.23567 -0.00353 -0.90782 Z(17) 0.15236 0.02677 -0.00057 0.15179 X(18) 1.38442 -0.05013 -0.00607 1.37835 Y(18) -1.08022 -0.17670 -0.00194 -1.08215 Z(18) 0.04918 0.00272 0.00185 0.05104 X(19) 3.50776 -0.48158 -0.01166 3.49611 Y(19) 0.05154 0.01494 -0.00182 0.04972 Z(19) 0.03835 -0.00156 0.00082 0.03917 X(20) 5.31768 -0.00609 -0.01465 5.30303 Y(20) 1.09729 -0.00407 -0.00528 1.09201 Z(20) -0.09716 -0.00226 -0.00031 -0.09748 ------------------------------------------------------------------------------- ==> 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 -494.61285765 -2.86e-03 7.21e-02 2.05e-02 o 3.08e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7423751853 -2.0223492749 -0.1455504417 H -3.9653886112 -2.1513223371 -0.3209480565 H -0.2073816102 -1.1255942421 -0.0142806253 C -4.3026969172 -1.1362734834 -0.1520747487 C -1.9932734943 -0.0798996106 0.0254808849 H -3.9657299814 0.8839444604 0.1701613754 N -1.3922591024 1.0740558570 0.0924366886 H -1.9424567252 1.9011142687 0.1927366958 H -0.3474550970 1.1460527446 0.0804219155 C -3.5059938949 -0.0762365885 0.0221226170 N -1.2583253711 -1.1461934911 -0.0360820407 H -5.3773047514 -1.0284627389 -0.1378953829 H 3.7851829387 2.1227854658 -0.2306239260 O 1.3242846631 1.1809928249 0.0187665360 C 4.2222401781 1.1474214635 -0.1033369913 C 1.9412225140 0.0437538629 0.0368572088 H 3.9251536552 -0.9078207271 0.1517895084 O 1.3783512938 -1.0821541607 0.0510371244 C 3.4961066080 0.0497249685 0.0391695545 H 5.3030281047 1.0920094304 -0.0974754348 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.741200792925 -2.021380135791 -0.145338214903 H -3.964214218889 -2.150353197954 -0.320735829652 H -0.206207217890 -1.124625102936 -0.014068398429 C -4.301522524813 -1.135304344273 -0.151862521878 C -1.992099101952 -0.078930471500 0.025693111727 H -3.964555589016 0.884913599539 0.170373602180 N -1.391084710108 1.075024996173 0.092648915391 H -1.941282332879 1.902083407812 0.192948922619 H -0.346280704628 1.147021883694 0.080634142285 C -3.504819502515 -0.075267449336 0.022334843835 N -1.257150978792 -1.145224351969 -0.035869813911 H -5.376130359104 -1.027493599799 -0.137683156056 H 3.786357331075 2.123754604936 -0.230411699143 O 1.325459055390 1.181961964071 0.018978762815 C 4.223414570463 1.148390602616 -0.103124764486 C 1.942396906328 0.044723002066 0.037069435652 H 3.926328047578 -0.906851587950 0.152001735225 O 1.379525686184 -1.081185021597 0.051249351246 C 3.497281000335 0.050694107610 0.039381781306 H 5.304202497066 1.092978569545 -0.097263207995 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:17:25 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.741200792925 -2.021380135791 -0.145338214903 1.007825032230 H -3.964214218889 -2.150353197954 -0.320735829652 1.007825032230 H -0.206207217890 -1.124625102936 -0.014068398429 1.007825032230 C -4.301522524813 -1.135304344273 -0.151862521878 12.000000000000 C -1.992099101952 -0.078930471500 0.025693111727 12.000000000000 H -3.964555589016 0.884913599539 0.170373602180 1.007825032230 N -1.391084710108 1.075024996173 0.092648915391 14.003074004430 H -1.941282332879 1.902083407812 0.192948922619 1.007825032230 H -0.346280704628 1.147021883694 0.080634142285 1.007825032230 C -3.504819502515 -0.075267449336 0.022334843835 12.000000000000 N -1.257150978792 -1.145224351969 -0.035869813911 14.003074004430 H -5.376130359104 -1.027493599799 -0.137683156056 1.007825032230 H 3.786357331075 2.123754604936 -0.230411699143 1.007825032230 O 1.325459055390 1.181961964071 0.018978762815 15.994914619570 C 4.223414570463 1.148390602616 -0.103124764486 12.000000000000 C 1.942396906328 0.044723002066 0.037069435652 12.000000000000 H 3.926328047578 -0.906851587950 0.152001735225 1.007825032230 O 1.379525686184 -1.081185021597 0.051249351246 15.994914619570 C 3.497281000335 0.050694107610 0.039381781306 12.000000000000 H 5.304202497066 1.092978569545 -0.097263207995 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15470 B = 0.01560 C = 0.01419 [cm^-1] Rotational constants: A = 4637.65502 B = 467.74122 C = 425.50897 [MHz] Nuclear repulsion = 491.489721522283105 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422048 Total Blocks = 3115 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.216 GiB; user supplied 47.544 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48685 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.7258 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.350 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0107292268E-03. Reciprocal condition number of the overlap matrix is 3.8075242646E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63916436025943 -4.94639e+02 7.40263e-04 @DF-RKS iter 1: -494.61638354360088 2.27808e-02 3.49495e-04 ADIIS/DIIS @DF-RKS iter 2: -494.60776922762540 8.61432e-03 8.49581e-04 ADIIS/DIIS @DF-RKS iter 3: -494.61832964134493 -1.05604e-02 4.97032e-05 DIIS @DF-RKS iter 4: -494.61836062805799 -3.09867e-05 2.70573e-05 DIIS @DF-RKS iter 5: -494.61837133353890 -1.07055e-05 5.80564e-06 DIIS @DF-RKS iter 6: -494.61837189871443 -5.65176e-07 1.31500e-06 DIIS @DF-RKS iter 7: -494.61837191984887 -2.11344e-08 6.69093e-07 DIIS @DF-RKS iter 8: -494.61837192737210 -7.52323e-09 1.25523e-07 DIIS @DF-RKS iter 9: -494.61837192762152 -2.49429e-10 4.77109e-08 DIIS @DF-RKS iter 10: -494.61837192765569 -3.41629e-11 1.30320e-08 DIIS @DF-RKS iter 11: -494.61837192766097 -5.28644e-12 4.37871e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999481767 ; deviation = -5.182e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.063125 2A -19.053681 3A -14.371475 4A -14.368045 5A -10.323680 6A -10.253826 7A -10.248372 8A -10.248138 9A -10.155485 10A -10.154146 11A -1.019786 12A -0.993438 13A -0.917342 14A -0.899251 15A -0.828826 16A -0.737993 17A -0.690977 18A -0.636520 19A -0.590952 20A -0.570184 21A -0.564013 22A -0.511193 23A -0.500186 24A -0.481415 25A -0.458005 26A -0.448796 27A -0.427800 28A -0.413065 29A -0.404382 30A -0.369247 31A -0.362208 32A -0.339060 33A -0.325303 34A -0.293144 35A -0.241396 36A -0.224257 37A -0.219499 38A -0.209211 Virtual: 39A -0.082496 40A 0.012478 41A 0.024173 42A 0.036577 43A 0.044602 44A 0.069373 45A 0.115920 46A 0.118402 47A 0.126267 48A 0.139091 49A 0.147924 50A 0.172939 51A 0.200998 52A 0.212508 53A 0.242660 54A 0.270991 55A 0.293066 56A 0.309332 57A 0.343768 58A 0.348829 59A 0.374765 60A 0.394888 61A 0.406598 62A 0.418163 63A 0.442107 64A 0.452343 65A 0.480667 66A 0.485457 67A 0.495010 68A 0.497752 69A 0.504507 70A 0.512872 71A 0.525101 72A 0.542478 73A 0.556535 74A 0.579089 75A 0.598933 76A 0.623889 77A 0.627055 78A 0.640742 79A 0.649242 80A 0.653799 81A 0.675306 82A 0.692100 83A 0.712278 84A 0.723347 85A 0.734013 86A 0.754359 87A 0.760554 88A 0.776241 89A 0.799556 90A 0.828407 91A 0.853531 92A 0.875301 93A 0.915057 94A 0.919010 95A 0.938617 96A 0.952416 97A 0.959444 98A 0.972046 99A 0.988752 100A 0.997340 101A 1.016903 102A 1.034457 103A 1.042675 104A 1.065770 105A 1.075938 106A 1.089732 107A 1.098722 108A 1.120511 109A 1.156490 110A 1.180696 111A 1.216063 112A 1.249836 113A 1.298095 114A 1.314477 115A 1.329373 116A 1.343683 117A 1.390860 118A 1.415651 119A 1.430929 120A 1.436370 121A 1.446221 122A 1.478506 123A 1.499173 124A 1.517613 125A 1.525261 126A 1.530097 127A 1.551909 128A 1.567923 129A 1.582824 130A 1.609785 131A 1.628908 132A 1.637231 133A 1.659353 134A 1.667530 135A 1.677621 136A 1.680979 137A 1.700905 138A 1.722152 139A 1.734953 140A 1.746545 141A 1.761797 142A 1.841209 143A 1.853071 144A 1.880776 145A 1.887722 146A 1.904629 147A 1.931896 148A 1.964932 149A 1.983450 150A 1.999786 151A 2.022814 152A 2.058651 153A 2.087355 154A 2.127424 155A 2.138632 156A 2.151957 157A 2.172625 158A 2.178771 159A 2.228878 160A 2.257982 161A 2.274600 162A 2.297665 163A 2.331972 164A 2.376520 165A 2.402982 166A 2.419287 167A 2.424517 168A 2.462472 169A 2.492550 170A 2.524324 171A 2.607494 172A 2.660765 173A 2.685249 174A 2.691034 175A 2.716780 176A 2.723913 177A 2.789842 178A 2.832840 179A 2.899312 180A 2.939938 181A 2.991147 182A 3.031034 183A 3.133040 184A 3.200792 185A 3.221590 186A 3.361528 187A 3.426220 188A 3.495573 189A 3.579341 190A 3.607775 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.61837192766097 => Energetics <= Nuclear Repulsion Energy = 491.4897215222831051 One-Electron Energy = -1647.2312758957064034 Two-Electron Energy = 715.6041080735163860 DFT Exchange-Correlation Energy = -54.4809256277541394 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6183719276609736 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 : 0.7830504 -4.2194696 -3.4364192 Dipole Y : -0.2179062 -0.0742640 -0.2921703 Dipole Z : 0.2932682 -0.3275125 -0.0342443 Magnitude : 3.4489872 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:18:11 2023 Module time: user time = 45.69 seconds = 0.76 minutes system time = 0.16 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 364.31 seconds = 6.07 minutes system time = 2.49 seconds = 0.04 minutes total time = 373 seconds = 6.22 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:18:11 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.741200792925 -2.021380135791 -0.145338214903 1.007825032230 H -3.964214218889 -2.150353197954 -0.320735829652 1.007825032230 H -0.206207217890 -1.124625102936 -0.014068398429 1.007825032230 C -4.301522524813 -1.135304344273 -0.151862521878 12.000000000000 C -1.992099101952 -0.078930471500 0.025693111727 12.000000000000 H -3.964555589016 0.884913599539 0.170373602180 1.007825032230 N -1.391084710108 1.075024996173 0.092648915391 14.003074004430 H -1.941282332879 1.902083407812 0.192948922619 1.007825032230 H -0.346280704628 1.147021883694 0.080634142285 1.007825032230 C -3.504819502515 -0.075267449336 0.022334843835 12.000000000000 N -1.257150978792 -1.145224351969 -0.035869813911 14.003074004430 H -5.376130359104 -1.027493599799 -0.137683156056 1.007825032230 H 3.786357331075 2.123754604936 -0.230411699143 1.007825032230 O 1.325459055390 1.181961964071 0.018978762815 15.994914619570 C 4.223414570463 1.148390602616 -0.103124764486 12.000000000000 C 1.942396906328 0.044723002066 0.037069435652 12.000000000000 H 3.926328047578 -0.906851587950 0.152001735225 1.007825032230 O 1.379525686184 -1.081185021597 0.051249351246 15.994914619570 C 3.497281000335 0.050694107610 0.039381781306 12.000000000000 H 5.304202497066 1.092978569545 -0.097263207995 1.007825032230 Nuclear repulsion = 491.489721522283105 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422048 Total Blocks = 3115 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001178480715 0.006956534084 -0.000566003389 2 -0.007081802928 0.006176348725 0.000748001123 3 -0.023420256757 -0.002425316221 -0.000773371236 4 -0.005580923792 -0.003519534194 -0.000588901499 5 0.025887751707 -0.008153805104 0.000053818212 6 0.002647524405 -0.013290548843 -0.001972396706 7 0.001567122615 -0.018778421105 -0.002555228090 8 0.006029913426 -0.011067726583 -0.000563072145 9 -0.021502006550 -0.000559652397 0.000833086176 10 -0.017340626706 0.017269116441 0.002074968493 11 0.017596623957 0.030336060341 0.003830877137 12 0.008534672196 -0.003521990698 -0.000364135722 13 0.008556188229 -0.008853751065 0.000559674237 14 -0.012026902717 0.023896653658 -0.000470150621 15 -0.007917196308 -0.000595594171 -0.000112218368 16 -0.000489828075 -0.034314193755 0.000793496186 17 -0.012796040284 0.026147749892 -0.002963572255 18 0.001324394163 0.008966431522 -0.000036678997 19 0.046360732034 -0.014828410892 0.001763055830 20 -0.009165389300 0.000105124388 0.000355467530 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:18:26 2023 Module time: user time = 15.30 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 379.61 seconds = 6.33 minutes system time = 2.60 seconds = 0.04 minutes total time = 388 seconds = 6.47 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29039263 -3.81985485 -0.27464942 1.000000 1.007825 -7.49127918 -4.06357862 -0.60610288 1.000000 1.007825 -0.38967517 -2.12523344 -0.02658542 6.000000 12.000000 -8.12869949 -2.14541428 -0.28697858 6.000000 12.000000 -3.76452172 -0.14915697 0.04855294 1.000000 1.007825 -7.49192427 1.67224435 0.32195945 7.000000 14.003074 -2.62876912 2.03150282 0.17508108 1.000000 1.007825 -3.66849194 3.59441671 0.36462062 1.000000 1.007825 -0.65437569 2.16755722 0.15237645 6.000000 12.000000 -6.62314898 -0.14223487 0.04220674 7.000000 14.003074 -2.37567105 -2.16416038 -0.06778412 1.000000 1.007825 -10.15941399 -1.94168150 -0.26018346 1.000000 1.007825 7.15517837 4.01331456 -0.43541501 8.000000 15.994915 2.50475461 2.23358440 0.03586466 6.000000 12.000000 7.98109685 2.17014372 -0.19487756 6.000000 12.000000 3.67059818 0.08451423 0.07005108 1.000000 1.007825 7.41968469 -1.71370114 0.28724165 8.000000 15.994915 2.60692573 -2.04314358 0.09684724 6.000000 12.000000 6.60890327 0.09579798 0.07442078 1.000000 1.007825 10.02349003 2.06543016 -0.18380083 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.290393 -1.741201 Y(1) = -3.819855 -2.021380 Z(1) = -0.274649 -0.145338 X(2) = -7.491279 -3.964214 Y(2) = -4.063579 -2.150353 Z(2) = -0.606103 -0.320736 X(3) = -0.389675 -0.206207 Y(3) = -2.125233 -1.124625 Z(3) = -0.026585 -0.014068 X(4) = -8.128699 -4.301523 Y(4) = -2.145414 -1.135304 Z(4) = -0.286979 -0.151863 X(5) = -3.764522 -1.992099 Y(5) = -0.149157 -0.078930 Z(5) = 0.048553 0.025693 X(6) = -7.491924 -3.964556 Y(6) = 1.672244 0.884914 Z(6) = 0.321959 0.170374 X(7) = -2.628769 -1.391085 Y(7) = 2.031503 1.075025 Z(7) = 0.175081 0.092649 X(8) = -3.668492 -1.941282 Y(8) = 3.594417 1.902083 Z(8) = 0.364621 0.192949 X(9) = -0.654376 -0.346281 Y(9) = 2.167557 1.147022 Z(9) = 0.152376 0.080634 X(10) = -6.623149 -3.504820 Y(10) = -0.142235 -0.075267 Z(10) = 0.042207 0.022335 X(11) = -2.375671 -1.257151 Y(11) = -2.164160 -1.145224 Z(11) = -0.067784 -0.035870 X(12) = -10.159414 -5.376130 Y(12) = -1.941681 -1.027494 Z(12) = -0.260183 -0.137683 X(13) = 7.155178 3.786357 Y(13) = 4.013315 2.123755 Z(13) = -0.435415 -0.230412 X(14) = 2.504755 1.325459 Y(14) = 2.233584 1.181962 Z(14) = 0.035865 0.018979 X(15) = 7.981097 4.223415 Y(15) = 2.170144 1.148391 Z(15) = -0.194878 -0.103125 X(16) = 3.670598 1.942397 Y(16) = 0.084514 0.044723 Z(16) = 0.070051 0.037069 X(17) = 7.419685 3.926328 Y(17) = -1.713701 -0.906852 Z(17) = 0.287242 0.152002 X(18) = 2.606926 1.379526 Y(18) = -2.043144 -1.081185 Z(18) = 0.096847 0.051249 X(19) = 6.608903 3.497281 Y(19) = 0.095798 0.050694 Z(19) = 0.074421 0.039382 X(20) = 10.023490 5.304202 Y(20) = 2.065430 1.092979 Z(20) = -0.183801 -0.097263 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74120 0.00971 -0.00067 -1.74187 Y(1) -2.02138 -0.05731 -0.00401 -2.02539 Z(1) -0.14534 0.00466 0.00177 -0.14357 X(2) -3.96421 0.05835 0.00523 -3.95898 Y(2) -2.15035 -0.05089 -0.00135 -2.15170 Z(2) -0.32074 -0.00616 0.00025 -0.32049 X(3) -0.20621 0.19295 0.01326 -0.19294 Y(3) -1.12463 0.01998 0.00778 -1.11684 Z(3) -0.01407 0.00637 -0.00369 -0.01776 X(4) -4.30152 0.04598 0.00795 -4.29358 Y(4) -1.13530 0.02900 -0.00321 -1.13852 Z(4) -0.15186 0.00485 -0.00028 -0.15214 X(5) -1.99210 -0.21328 -0.00996 -2.00205 Y(5) -0.07893 0.06718 -0.00888 -0.08781 Z(5) 0.02569 -0.00044 -0.00084 0.02485 X(6) -3.96456 -0.02181 0.01014 -3.95441 Y(6) 0.88491 0.10950 0.00492 0.88983 Z(6) 0.17037 0.01625 0.00058 0.17095 X(7) -1.39108 -0.01291 0.00478 -1.38630 Y(7) 1.07502 0.15471 0.01435 1.08938 Z(7) 0.09265 0.02105 -0.00015 0.09250 X(8) -1.94128 -0.04968 -0.00368 -1.94496 Y(8) 1.90208 0.09118 0.00426 1.90634 Z(8) 0.19295 0.00464 -0.00037 0.19258 X(9) -0.34628 0.17715 0.01426 -0.33202 Y(9) 1.14702 0.00461 -0.00529 1.14173 Z(9) 0.08063 -0.00686 0.00298 0.08362 X(10) -3.50482 0.14286 0.01367 -3.49115 Y(10) -0.07527 -0.14228 -0.00203 -0.07730 Z(10) 0.02233 -0.01710 0.00052 0.02286 X(11) -1.25715 -0.14497 -0.01082 -1.26797 Y(11) -1.14522 -0.24993 -0.00258 -1.14781 Z(11) -0.03587 -0.03156 0.00066 -0.03521 X(12) -5.37613 -0.07031 0.00902 -5.36711 Y(12) -1.02749 0.02902 0.00606 -1.02143 Z(12) -0.13768 0.00300 0.00070 -0.13698 X(13) 3.78636 -0.07049 -0.00510 3.78126 Y(13) 2.12375 0.07294 0.00388 2.12763 Z(13) -0.23041 -0.00461 0.00086 -0.22955 X(14) 1.32546 0.09909 -0.00117 1.32429 Y(14) 1.18196 -0.19688 0.00063 1.18259 Z(14) 0.01898 0.00387 -0.00134 0.01764 X(15) 4.22341 0.06523 -0.00059 4.22283 Y(15) 1.14839 0.00491 -0.00038 1.14801 Z(15) -0.10312 0.00092 0.00077 -0.10236 X(16) 1.94240 0.00404 0.00313 1.94553 Y(16) 0.04472 0.28271 0.00905 0.05377 Z(16) 0.03707 -0.00654 0.00007 0.03714 X(17) 3.92633 0.10542 0.00078 3.92710 Y(17) -0.90685 -0.21542 -0.01175 -0.91861 Z(17) 0.15200 0.02442 0.00102 0.15302 X(18) 1.37953 -0.01091 -0.00344 1.37609 Y(18) -1.08119 -0.07387 -0.00478 -1.08596 Z(18) 0.05125 0.00030 0.00134 0.05259 X(19) 3.49728 -0.38195 -0.02008 3.47720 Y(19) 0.05069 0.12217 0.01089 0.06159 Z(19) 0.03938 -0.01453 -0.00051 0.03887 X(20) 5.30420 0.07551 -0.00161 5.30260 Y(20) 1.09298 -0.00087 -0.00290 1.09008 Z(20) -0.09726 -0.00293 -0.00016 -0.09742 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 6 -494.61837193 -5.51e-03 4.64e-02 1.30e-02 o 3.80e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7418687710 -2.0253944564 -0.1435707588 H -3.9589846967 -2.1517013396 -0.3204858817 H -0.1929438923 -1.1168446560 -0.0177565264 C -4.2935756618 -1.1385178284 -0.1521439252 C -2.0020547399 -0.0878104138 0.0248526962 H -3.9544114642 0.8898289260 0.1709505464 N -1.3863019229 1.0893762997 0.0925001130 H -1.9449608143 1.9063403694 0.1925825989 H -0.3320174054 1.1417298096 0.0836183702 C -3.4911507952 -0.0773015744 0.0228583951 N -1.2679718948 -1.1478087806 -0.0352143781 H -5.3671125722 -1.0214286700 -0.1369825452 H 3.7812592459 2.1276329884 -0.2295540470 O 1.3242908362 1.1825909524 0.0176377057 C 4.2228293172 1.1480120801 -0.1023579242 C 1.9455271191 0.0537696663 0.0371374157 H 3.9271047739 -0.9186059563 0.1530236889 O 1.3760876318 -1.0859624144 0.0525940444 C 3.4771981828 0.0615862724 0.0388703290 H 5.3025971405 1.0900767286 -0.0974226763 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.740554009962 -2.026557297888 -0.143625867575 H -3.957669935643 -2.152864181084 -0.320540990460 H -0.191629131204 -1.118007497490 -0.017811635137 C -4.292260900665 -1.139680669906 -0.152199033968 C -2.000739978791 -0.088973255340 0.024797587509 H -3.953096703080 0.888666084518 0.170895437630 N -1.384987161772 1.088213458131 0.092445004288 H -1.943646053165 1.905177527860 0.192527490206 H -0.330702644309 1.140566968092 0.083563261443 C -3.489836034089 -0.078464415943 0.022803286391 N -1.266657133684 -1.148971622116 -0.035269486841 H -5.365797811144 -1.022591511565 -0.137037653913 H 3.782574006949 2.126470146836 -0.229609155746 O 1.325605597326 1.181428110825 0.017582596954 C 4.224144078303 1.146849238569 -0.102413032922 C 1.946841880229 0.052606824782 0.037082306990 H 3.928419535004 -0.919768797803 0.152968580124 O 1.377402392863 -1.087125255918 0.052538935675 C 3.478512943840 0.060423430898 0.038815220227 H 5.303911901593 1.088913887045 -0.097477784997 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:18:26 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.740554009962 -2.026557297888 -0.143625867575 1.007825032230 H -3.957669935643 -2.152864181084 -0.320540990460 1.007825032230 H -0.191629131204 -1.118007497490 -0.017811635137 1.007825032230 C -4.292260900665 -1.139680669906 -0.152199033968 12.000000000000 C -2.000739978791 -0.088973255340 0.024797587509 12.000000000000 H -3.953096703080 0.888666084518 0.170895437630 1.007825032230 N -1.384987161772 1.088213458131 0.092445004288 14.003074004430 H -1.943646053165 1.905177527860 0.192527490206 1.007825032230 H -0.330702644309 1.140566968092 0.083563261443 1.007825032230 C -3.489836034089 -0.078464415943 0.022803286391 12.000000000000 N -1.266657133684 -1.148971622116 -0.035269486841 14.003074004430 H -5.365797811144 -1.022591511565 -0.137037653913 1.007825032230 H 3.782574006949 2.126470146836 -0.229609155746 1.007825032230 O 1.325605597326 1.181428110825 0.017582596954 15.994914619570 C 4.224144078303 1.146849238569 -0.102413032922 12.000000000000 C 1.946841880229 0.052606824782 0.037082306990 12.000000000000 H 3.928419535004 -0.919768797803 0.152968580124 1.007825032230 O 1.377402392863 -1.087125255918 0.052538935675 15.994914619570 C 3.478512943840 0.060423430898 0.038815220227 12.000000000000 H 5.303911901593 1.088913887045 -0.097477784997 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15396 B = 0.01565 C = 0.01422 [cm^-1] Rotational constants: A = 4615.55737 B = 469.04895 C = 426.40306 [MHz] Nuclear repulsion = 491.420699901136800 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422082 Total Blocks = 3134 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.216 GiB; user supplied 47.542 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48683 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.6537 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.352 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9475704786E-03. Reciprocal condition number of the overlap matrix is 3.6908639864E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.59612449938965 -4.94596e+02 7.33714e-04 @DF-RKS iter 1: -494.62140163974016 -2.52771e-02 2.53827e-04 ADIIS/DIIS @DF-RKS iter 2: -494.61852134515823 2.88029e-03 5.09386e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62242357407365 -3.90223e-03 7.12403e-05 DIIS @DF-RKS iter 4: -494.62249080927586 -6.72352e-05 2.21517e-05 DIIS @DF-RKS iter 5: -494.62249741420851 -6.60493e-06 7.44583e-06 DIIS @DF-RKS iter 6: -494.62249829624614 -8.82038e-07 1.82037e-06 DIIS @DF-RKS iter 7: -494.62249834428428 -4.80381e-08 5.89383e-07 DIIS @DF-RKS iter 8: -494.62249835007543 -5.79115e-09 1.53515e-07 DIIS @DF-RKS iter 9: -494.62249835041939 -3.43960e-10 7.45191e-08 DIIS @DF-RKS iter 10: -494.62249835051927 -9.98739e-11 1.66544e-08 DIIS @DF-RKS iter 11: -494.62249835052387 -4.60432e-12 5.38554e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999577403 ; deviation = -4.226e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.064916 2A -19.057903 3A -14.367868 4A -14.367184 5A -10.321370 6A -10.252313 7A -10.251088 8A -10.247837 9A -10.159111 10A -10.158249 11A -1.013545 12A -0.992430 13A -0.913553 14A -0.899440 15A -0.828030 16A -0.740704 17A -0.690761 18A -0.632738 19A -0.590678 20A -0.571130 21A -0.557267 22A -0.510815 23A -0.496909 24A -0.480426 25A -0.456105 26A -0.444732 27A -0.429727 28A -0.413971 29A -0.405682 30A -0.370740 31A -0.363863 32A -0.337301 33A -0.322801 34A -0.289554 35A -0.243139 36A -0.228717 37A -0.222175 38A -0.211892 Virtual: 39A -0.084413 40A 0.007620 41A 0.025465 42A 0.037750 43A 0.047032 44A 0.070661 45A 0.113969 46A 0.119941 47A 0.129696 48A 0.137924 49A 0.144325 50A 0.172947 51A 0.204674 52A 0.213124 53A 0.238550 54A 0.270204 55A 0.298876 56A 0.311868 57A 0.341101 58A 0.349312 59A 0.372548 60A 0.391152 61A 0.407019 62A 0.420001 63A 0.446156 64A 0.452341 65A 0.470875 66A 0.484192 67A 0.494004 68A 0.497503 69A 0.504694 70A 0.511792 71A 0.523854 72A 0.542831 73A 0.554479 74A 0.577729 75A 0.600126 76A 0.617857 77A 0.622214 78A 0.641185 79A 0.645964 80A 0.652035 81A 0.670826 82A 0.688692 83A 0.716248 84A 0.723453 85A 0.733069 86A 0.747314 87A 0.762049 88A 0.778285 89A 0.795281 90A 0.830961 91A 0.854786 92A 0.876920 93A 0.918183 94A 0.920856 95A 0.938966 96A 0.951596 97A 0.960461 98A 0.971226 99A 0.988848 100A 0.999180 101A 1.020473 102A 1.032629 103A 1.042061 104A 1.064962 105A 1.075196 106A 1.088439 107A 1.099917 108A 1.120877 109A 1.155541 110A 1.182274 111A 1.216296 112A 1.250966 113A 1.293335 114A 1.321453 115A 1.326082 116A 1.340503 117A 1.392258 118A 1.413280 119A 1.435914 120A 1.439893 121A 1.450131 122A 1.476858 123A 1.503006 124A 1.512079 125A 1.523589 126A 1.527699 127A 1.549574 128A 1.571148 129A 1.579905 130A 1.608727 131A 1.625899 132A 1.635720 133A 1.657118 134A 1.667208 135A 1.678239 136A 1.680124 137A 1.702599 138A 1.721745 139A 1.737455 140A 1.737565 141A 1.762330 142A 1.837757 143A 1.848475 144A 1.878246 145A 1.887572 146A 1.903372 147A 1.933152 148A 1.965553 149A 1.977996 150A 1.988117 151A 2.018560 152A 2.053281 153A 2.076600 154A 2.120144 155A 2.133783 156A 2.151624 157A 2.172267 158A 2.183457 159A 2.217006 160A 2.260416 161A 2.273350 162A 2.292484 163A 2.330607 164A 2.363886 165A 2.395782 166A 2.412476 167A 2.418913 168A 2.454732 169A 2.466802 170A 2.511641 171A 2.593887 172A 2.641844 173A 2.688212 174A 2.690384 175A 2.711474 176A 2.717666 177A 2.782702 178A 2.832130 179A 2.893109 180A 2.940236 181A 2.987507 182A 3.025722 183A 3.142390 184A 3.192287 185A 3.220032 186A 3.355324 187A 3.411470 188A 3.482294 189A 3.582077 190A 3.597317 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62249835052387 => Energetics <= Nuclear Repulsion Energy = 491.4206999011367998 One-Electron Energy = -1647.1373738730326295 Two-Electron Energy = 715.5545180009926298 DFT Exchange-Correlation Energy = -54.4603423796205419 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6224983505238697 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 : 0.8472603 -4.1681029 -3.3208425 Dipole Y : -0.2100411 -0.0837377 -0.2937788 Dipole Z : 0.2855639 -0.3243326 -0.0387687 Magnitude : 3.3340372 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:19:12 2023 Module time: user time = 45.22 seconds = 0.75 minutes system time = 0.25 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 424.98 seconds = 7.08 minutes system time = 2.85 seconds = 0.05 minutes total time = 434 seconds = 7.23 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:19:12 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.740554009962 -2.026557297888 -0.143625867575 1.007825032230 H -3.957669935643 -2.152864181084 -0.320540990460 1.007825032230 H -0.191629131204 -1.118007497490 -0.017811635137 1.007825032230 C -4.292260900665 -1.139680669906 -0.152199033968 12.000000000000 C -2.000739978791 -0.088973255340 0.024797587509 12.000000000000 H -3.953096703080 0.888666084518 0.170895437630 1.007825032230 N -1.384987161772 1.088213458131 0.092445004288 14.003074004430 H -1.943646053165 1.905177527860 0.192527490206 1.007825032230 H -0.330702644309 1.140566968092 0.083563261443 1.007825032230 C -3.489836034089 -0.078464415943 0.022803286391 12.000000000000 N -1.266657133684 -1.148971622116 -0.035269486841 14.003074004430 H -5.365797811144 -1.022591511565 -0.137037653913 1.007825032230 H 3.782574006949 2.126470146836 -0.229609155746 1.007825032230 O 1.325605597326 1.181428110825 0.017582596954 15.994914619570 C 4.224144078303 1.146849238569 -0.102413032922 12.000000000000 C 1.946841880229 0.052606824782 0.037082306990 12.000000000000 H 3.928419535004 -0.919768797803 0.152968580124 1.007825032230 O 1.377402392863 -1.087125255918 0.052538935675 15.994914619570 C 3.478512943840 0.060423430898 0.038815220227 12.000000000000 H 5.303911901593 1.088913887045 -0.097477784997 1.007825032230 Nuclear repulsion = 491.420699901136913 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422082 Total Blocks = 3134 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000959345750 0.009922380564 -0.000243585668 2 -0.007372139096 0.007914336632 0.001068582588 3 -0.013627651833 -0.001416694250 -0.000992346863 4 -0.006629557121 -0.009367831191 -0.001613281848 5 0.006869428100 -0.036148248472 -0.001918205423 6 0.000629894151 -0.007920793046 -0.001158970977 7 0.006904398287 0.011371677930 -0.000450704976 8 0.006837115854 -0.014331089294 -0.001047053670 9 -0.014989537657 -0.002509825227 0.000875329660 10 -0.001976044467 0.015361060886 0.002108776081 11 -0.001467216038 0.029089701368 0.003625276926 12 0.008533733835 -0.002953535235 -0.000286691274 13 0.005747135714 -0.006059941194 0.000224434689 14 -0.010936247199 0.021133927738 -0.000559797756 15 -0.001704464311 -0.005405602970 0.000490668601 16 0.012361727847 -0.019575971018 0.000774165479 17 -0.002474488085 0.006598211045 -0.000685457214 18 -0.003311871413 -0.004045735213 0.000376151333 19 0.024659523302 0.007383488420 -0.000756752245 20 -0.009006176473 0.000894912437 0.000219202598 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:19:27 2023 Module time: user time = 14.98 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 439.96 seconds = 7.33 minutes system time = 2.94 seconds = 0.05 minutes total time = 449 seconds = 7.48 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28917039 -3.82963827 -0.27141355 1.000000 1.007825 -7.47891227 -4.06832369 -0.60573468 1.000000 1.007825 -0.36212658 -2.11272798 -0.03365911 6.000000 12.000000 -8.11119756 -2.15368434 -0.28761449 6.000000 12.000000 -3.78085061 -0.16813509 0.04686065 1.000000 1.007825 -7.47027012 1.67933552 0.32294557 7.000000 14.003074 -2.61724642 2.05642540 0.17469574 1.000000 1.007825 -3.67295873 3.60026375 0.36382423 1.000000 1.007825 -0.62493743 2.15535920 0.15791168 6.000000 12.000000 -6.59483433 -0.14827626 0.04309197 7.000000 14.003074 -2.39363508 -2.17124169 -0.06664967 1.000000 1.007825 -10.13988831 -1.93241790 -0.25896363 1.000000 1.007825 7.14802892 4.01844619 -0.43389842 8.000000 15.994915 2.50503153 2.23257557 0.03322629 6.000000 12.000000 7.98247542 2.16723097 -0.19353258 6.000000 12.000000 3.67899796 0.09941249 0.07007540 1.000000 1.007825 7.42363703 -1.73811113 0.28906872 8.000000 15.994915 2.60291329 -2.05436900 0.09928420 6.000000 12.000000 6.57343679 0.11418374 0.07335014 1.000000 1.007825 10.02294089 2.05774902 -0.18420632 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.289170 -1.740554 Y(1) = -3.829638 -2.026557 Z(1) = -0.271414 -0.143626 X(2) = -7.478912 -3.957670 Y(2) = -4.068324 -2.152864 Z(2) = -0.605735 -0.320541 X(3) = -0.362127 -0.191629 Y(3) = -2.112728 -1.118007 Z(3) = -0.033659 -0.017812 X(4) = -8.111198 -4.292261 Y(4) = -2.153684 -1.139681 Z(4) = -0.287614 -0.152199 X(5) = -3.780851 -2.000740 Y(5) = -0.168135 -0.088973 Z(5) = 0.046861 0.024798 X(6) = -7.470270 -3.953097 Y(6) = 1.679336 0.888666 Z(6) = 0.322946 0.170895 X(7) = -2.617246 -1.384987 Y(7) = 2.056425 1.088213 Z(7) = 0.174696 0.092445 X(8) = -3.672959 -1.943646 Y(8) = 3.600264 1.905178 Z(8) = 0.363824 0.192527 X(9) = -0.624937 -0.330703 Y(9) = 2.155359 1.140567 Z(9) = 0.157912 0.083563 X(10) = -6.594834 -3.489836 Y(10) = -0.148276 -0.078464 Z(10) = 0.043092 0.022803 X(11) = -2.393635 -1.266657 Y(11) = -2.171242 -1.148972 Z(11) = -0.066650 -0.035269 X(12) = -10.139888 -5.365798 Y(12) = -1.932418 -1.022592 Z(12) = -0.258964 -0.137038 X(13) = 7.148029 3.782574 Y(13) = 4.018446 2.126470 Z(13) = -0.433898 -0.229609 X(14) = 2.505032 1.325606 Y(14) = 2.232576 1.181428 Z(14) = 0.033226 0.017583 X(15) = 7.982475 4.224144 Y(15) = 2.167231 1.146849 Z(15) = -0.193533 -0.102413 X(16) = 3.678998 1.946842 Y(16) = 0.099412 0.052607 Z(16) = 0.070075 0.037082 X(17) = 7.423637 3.928420 Y(17) = -1.738111 -0.919769 Z(17) = 0.289069 0.152969 X(18) = 2.602913 1.377402 Y(18) = -2.054369 -1.087125 Z(18) = 0.099284 0.052539 X(19) = 6.573437 3.478513 Y(19) = 0.114184 0.060423 Z(19) = 0.073350 0.038815 X(20) = 10.022941 5.303912 Y(20) = 2.057749 1.088914 Z(20) = -0.184206 -0.097478 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74055 -0.00790 -0.00415 -1.74471 Y(1) -2.02656 -0.08175 -0.01857 -2.04513 Z(1) -0.14363 0.00201 0.00015 -0.14348 X(2) -3.95767 0.06074 0.01009 -3.94758 Y(2) -2.15286 -0.06520 -0.00715 -2.16001 Z(2) -0.32054 -0.00880 -0.00065 -0.32119 X(3) -0.19163 0.11227 0.01754 -0.17409 Y(3) -1.11801 0.01167 0.00331 -1.11470 Z(3) -0.01781 0.00818 -0.00083 -0.01864 X(4) -4.29226 0.05462 0.00786 -4.28440 Y(4) -1.13968 0.07718 -0.00007 -1.13975 Z(4) -0.15220 0.01329 0.00031 -0.15189 X(5) -2.00074 -0.05660 -0.00078 -2.00152 Y(5) -0.08897 0.29782 0.01186 -0.07711 Z(5) 0.02480 0.01580 0.00013 0.02493 X(6) -3.95310 -0.00519 0.00812 -3.94498 Y(6) 0.88867 0.06526 0.00260 0.89127 Z(6) 0.17090 0.00955 0.00037 0.17126 X(7) -1.38499 -0.05688 0.00460 -1.38039 Y(7) 1.08821 -0.09369 -0.00183 1.08638 Z(7) 0.09245 0.00371 0.00044 0.09288 X(8) -1.94365 -0.05633 -0.00674 -1.95039 Y(8) 1.90518 0.11807 0.01540 1.92058 Z(8) 0.19253 0.00863 0.00093 0.19346 X(9) -0.33070 0.12349 0.01641 -0.31429 Y(9) 1.14057 0.02068 -0.00099 1.13958 Z(9) 0.08356 -0.00721 0.00066 0.08422 X(10) -3.48984 0.01628 0.00420 -3.48564 Y(10) -0.07846 -0.12656 -0.00115 -0.07962 Z(10) 0.02280 -0.01737 0.00043 0.02324 X(11) -1.26666 0.01209 0.00099 -1.26567 Y(11) -1.14897 -0.23966 -0.00870 -1.15767 Z(11) -0.03527 -0.02987 -0.00112 -0.03639 X(12) -5.36580 -0.07031 -0.00118 -5.36698 Y(12) -1.02259 0.02433 0.00540 -1.01719 Z(12) -0.13704 0.00236 0.00070 -0.13634 X(13) 3.78257 -0.04735 -0.00485 3.77773 Y(13) 2.12647 0.04993 0.00653 2.13300 Z(13) -0.22961 -0.00185 0.00029 -0.22931 X(14) 1.32561 0.09010 -0.00407 1.32153 Y(14) 1.18143 -0.17412 0.00595 1.18737 Z(14) 0.01758 0.00461 -0.00011 0.01748 X(15) 4.22414 0.01404 -0.00544 4.21870 Y(15) 1.14685 0.04454 0.00078 1.14763 Z(15) -0.10241 -0.00404 0.00041 -0.10201 X(16) 1.94684 -0.10184 0.00544 1.95229 Y(16) 0.05261 0.16128 -0.00220 0.05041 Z(16) 0.03708 -0.00638 -0.00046 0.03662 X(17) 3.92842 0.02039 -0.00152 3.92690 Y(17) -0.91977 -0.05436 -0.00254 -0.92231 Z(17) 0.15297 0.00565 0.00002 0.15298 X(18) 1.37740 0.02729 -0.00028 1.37712 Y(18) -1.08713 0.03333 -0.00063 -1.08775 Z(18) 0.05254 -0.00310 0.00017 0.05271 X(19) 3.47851 -0.20316 -0.01661 3.46191 Y(19) 0.06042 -0.06083 -0.00681 0.05362 Z(19) 0.03882 0.00623 0.00108 0.03990 X(20) 5.30391 0.07420 0.01089 5.31480 Y(20) 1.08891 -0.00737 -0.00294 1.08597 Z(20) -0.09748 -0.00181 -0.00022 -0.09770 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 7 -494.62249835 -4.13e-03 3.61e-02 9.87e-03 o 3.51e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7447074041 -2.0451266733 -0.1434755869 H -3.9475757128 -2.1600108160 -0.3211879041 H -0.1740856568 -1.1147009128 -0.0186418020 C -4.2844042650 -1.1397533834 -0.1518907278 C -2.0015247498 -0.0771101018 0.0249307976 H -3.9449758495 0.8912671713 0.1712617721 N -1.3803914795 1.0863831603 0.0928801260 H -1.9503879969 1.9205790503 0.1934551006 H -0.3142882892 1.1395786832 0.0842200176 C -3.4856382409 -0.0796188279 0.0232367275 N -1.2656719301 -1.1576738014 -0.0363931142 H -5.3669774305 -1.0171921932 -0.1363411711 H 3.7777251681 2.1330025052 -0.2293146923 O 1.3215337380 1.1873733353 0.0174774460 C 4.2187043948 1.1476338170 -0.1020060249 C 1.9522865971 0.0504053717 0.0366199461 H 3.9268970142 -0.9223075508 0.1529840539 O 1.3771183028 -1.0877540637 0.0527057773 C 3.4619072151 0.0536180045 0.0398967428 H 5.3148039964 1.0859735311 -0.0976963826 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.744633301239 -2.044898475973 -0.143585260842 H -3.947501610005 -2.159782618655 -0.321297578052 H -0.174011553960 -1.114472715451 -0.018751475880 C -4.284330162135 -1.139525186039 -0.152000401671 C -2.001450646979 -0.076881904435 0.024821123653 H -3.944901746676 0.891495368602 0.171152098161 N -1.380317376643 1.086611357638 0.092770452099 H -1.950313894110 1.920807247658 0.193345426680 H -0.314214186412 1.139806880494 0.084110343697 C -3.485564138029 -0.079390630609 0.023127053551 N -1.265597827239 -1.157445604054 -0.036502788097 H -5.366903327643 -1.016963995839 -0.136450845030 H 3.777799270960 2.133230702541 -0.229424366200 O 1.321607840877 1.187601532675 0.017367772077 C 4.218778497653 1.147862014316 -0.102115698777 C 1.952360699945 0.050633568997 0.036510272199 H 3.926971117043 -0.922079353459 0.152874379972 O 1.377192405623 -1.087525866377 0.052596103372 C 3.461981317904 0.053846201797 0.039787068851 H 5.314878099268 1.086201728419 -0.097806056519 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:19:27 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.744633301239 -2.044898475973 -0.143585260842 1.007825032230 H -3.947501610005 -2.159782618655 -0.321297578052 1.007825032230 H -0.174011553960 -1.114472715451 -0.018751475880 1.007825032230 C -4.284330162135 -1.139525186039 -0.152000401671 12.000000000000 C -2.001450646979 -0.076881904435 0.024821123653 12.000000000000 H -3.944901746676 0.891495368602 0.171152098161 1.007825032230 N -1.380317376643 1.086611357638 0.092770452099 14.003074004430 H -1.950313894110 1.920807247658 0.193345426680 1.007825032230 H -0.314214186412 1.139806880494 0.084110343697 1.007825032230 C -3.485564138029 -0.079390630609 0.023127053551 12.000000000000 N -1.265597827239 -1.157445604054 -0.036502788097 14.003074004430 H -5.366903327643 -1.016963995839 -0.136450845030 1.007825032230 H 3.777799270960 2.133230702541 -0.229424366200 1.007825032230 O 1.321607840877 1.187601532675 0.017367772077 15.994914619570 C 4.218778497653 1.147862014316 -0.102115698777 12.000000000000 C 1.952360699945 0.050633568997 0.036510272199 12.000000000000 H 3.926971117043 -0.922079353459 0.152874379972 1.007825032230 O 1.377192405623 -1.087525866377 0.052596103372 15.994914619570 C 3.461981317904 0.053846201797 0.039787068851 12.000000000000 H 5.314878099268 1.086201728419 -0.097806056519 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15299 B = 0.01569 C = 0.01425 [cm^-1] Rotational constants: A = 4586.64008 B = 470.48490 C = 427.34040 [MHz] Nuclear repulsion = 491.072564590434354 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422133 Total Blocks = 3127 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.216 GiB; user supplied 47.541 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48682 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.6150 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.353 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9281650967E-03. Reciprocal condition number of the overlap matrix is 3.6702932244E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.58014465472047 -4.94580e+02 5.82454e-04 @DF-RKS iter 1: -494.62361140784191 -4.34668e-02 2.47796e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62099205918361 2.61935e-03 4.80634e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62464503387974 -3.65297e-03 6.54102e-05 DIIS @DF-RKS iter 4: -494.62470491508168 -5.98812e-05 1.95791e-05 DIIS @DF-RKS iter 5: -494.62470950462921 -4.58955e-06 7.87337e-06 DIIS @DF-RKS iter 6: -494.62471045585511 -9.51226e-07 1.91021e-06 DIIS @DF-RKS iter 7: -494.62471051070406 -5.48490e-08 5.76855e-07 DIIS @DF-RKS iter 8: -494.62471051601199 -5.30792e-09 2.31017e-07 DIIS @DF-RKS iter 9: -494.62471051693177 -9.19783e-10 6.09366e-08 DIIS @DF-RKS iter 10: -494.62471051699163 -5.98561e-11 1.77933e-08 DIIS @DF-RKS iter 11: -494.62471051699765 -6.02540e-12 4.45970e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999677109 ; deviation = -3.229e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.068385 2A -19.059828 3A -14.368383 4A -14.363743 5A -10.318584 6A -10.253713 7A -10.249948 8A -10.247310 9A -10.165420 10A -10.162383 11A -1.007586 12A -0.992271 13A -0.909594 14A -0.895564 15A -0.826084 16A -0.741734 17A -0.687180 18A -0.625806 19A -0.591462 20A -0.568775 21A -0.553636 22A -0.504984 23A -0.492598 24A -0.481138 25A -0.456033 26A -0.440739 27A -0.429133 28A -0.410790 29A -0.406860 30A -0.370867 31A -0.365341 32A -0.338862 33A -0.321002 34A -0.285556 35A -0.243787 36A -0.232547 37A -0.223545 38A -0.213749 Virtual: 39A -0.082607 40A 0.001081 41A 0.024812 42A 0.037072 43A 0.049537 44A 0.069256 45A 0.109970 46A 0.120187 47A 0.131161 48A 0.135140 49A 0.141922 50A 0.171249 51A 0.205563 52A 0.212155 53A 0.238726 54A 0.271817 55A 0.302036 56A 0.315069 57A 0.337510 58A 0.350600 59A 0.370148 60A 0.386742 61A 0.405925 62A 0.421801 63A 0.444956 64A 0.452007 65A 0.471026 66A 0.482136 67A 0.493418 68A 0.497127 69A 0.505906 70A 0.508866 71A 0.522915 72A 0.545252 73A 0.547607 74A 0.576271 75A 0.598335 76A 0.613250 77A 0.619074 78A 0.635823 79A 0.637500 80A 0.648358 81A 0.667372 82A 0.683997 83A 0.716224 84A 0.717828 85A 0.733358 86A 0.742059 87A 0.762967 88A 0.778631 89A 0.789527 90A 0.832433 91A 0.855637 92A 0.877977 93A 0.919183 94A 0.921953 95A 0.939121 96A 0.952167 97A 0.961655 98A 0.973658 99A 0.987875 100A 1.000940 101A 1.019550 102A 1.026957 103A 1.041499 104A 1.062961 105A 1.073665 106A 1.086057 107A 1.101776 108A 1.118654 109A 1.155598 110A 1.183501 111A 1.217003 112A 1.252218 113A 1.289149 114A 1.324669 115A 1.325257 116A 1.342505 117A 1.394021 118A 1.414630 119A 1.436005 120A 1.440507 121A 1.452192 122A 1.472258 123A 1.500517 124A 1.507768 125A 1.524137 126A 1.526354 127A 1.542706 128A 1.571299 129A 1.576241 130A 1.602490 131A 1.622995 132A 1.630508 133A 1.650972 134A 1.661699 135A 1.674199 136A 1.678635 137A 1.703091 138A 1.718035 139A 1.729472 140A 1.732199 141A 1.759770 142A 1.832558 143A 1.839430 144A 1.872326 145A 1.887691 146A 1.900231 147A 1.923574 148A 1.962773 149A 1.970389 150A 1.977659 151A 2.019990 152A 2.047967 153A 2.064693 154A 2.113695 155A 2.126944 156A 2.140563 157A 2.157099 158A 2.174024 159A 2.208383 160A 2.246879 161A 2.259594 162A 2.276765 163A 2.322696 164A 2.347533 165A 2.387840 166A 2.401715 167A 2.412012 168A 2.443202 169A 2.448186 170A 2.498157 171A 2.589661 172A 2.643053 173A 2.669923 174A 2.688203 175A 2.693731 176A 2.716034 177A 2.770704 178A 2.830121 179A 2.871446 180A 2.922261 181A 2.983212 182A 3.018464 183A 3.137942 184A 3.181726 185A 3.211929 186A 3.348767 187A 3.399364 188A 3.470149 189A 3.583030 190A 3.593133 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62471051699765 => Energetics <= Nuclear Repulsion Energy = 491.0725645904343537 One-Electron Energy = -1646.5340940599153328 Two-Electron Energy = 715.2611239645858632 DFT Exchange-Correlation Energy = -54.4243050121026073 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6247105169975953 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 : 0.9440807 -4.1256164 -3.1815357 Dipole Y : -0.1720143 -0.0805500 -0.2525643 Dipole Z : 0.2867517 -0.3240354 -0.0372837 Magnitude : 3.1917626 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:20:13 2023 Module time: user time = 45.10 seconds = 0.75 minutes system time = 0.25 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 485.20 seconds = 8.09 minutes system time = 3.19 seconds = 0.05 minutes total time = 495 seconds = 8.25 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:20:13 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.744633301239 -2.044898475973 -0.143585260842 1.007825032230 H -3.947501610005 -2.159782618655 -0.321297578052 1.007825032230 H -0.174011553960 -1.114472715451 -0.018751475880 1.007825032230 C -4.284330162135 -1.139525186039 -0.152000401671 12.000000000000 C -2.001450646979 -0.076881904435 0.024821123653 12.000000000000 H -3.944901746676 0.891495368602 0.171152098161 1.007825032230 N -1.380317376643 1.086611357638 0.092770452099 14.003074004430 H -1.950313894110 1.920807247658 0.193345426680 1.007825032230 H -0.314214186412 1.139806880494 0.084110343697 1.007825032230 C -3.485564138029 -0.079390630609 0.023127053551 12.000000000000 N -1.265597827239 -1.157445604054 -0.036502788097 14.003074004430 H -5.366903327643 -1.016963995839 -0.136450845030 1.007825032230 H 3.777799270960 2.133230702541 -0.229424366200 1.007825032230 O 1.321607840877 1.187601532675 0.017367772077 15.994914619570 C 4.218778497653 1.147862014316 -0.102115698777 12.000000000000 C 1.952360699945 0.050633568997 0.036510272199 12.000000000000 H 3.926971117043 -0.922079353459 0.152874379972 1.007825032230 O 1.377192405623 -1.087525866377 0.052596103372 15.994914619570 C 3.461981317904 0.053846201797 0.039787068851 12.000000000000 H 5.314878099268 1.086201728419 -0.097806056519 1.007825032230 Nuclear repulsion = 491.072564590434354 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422133 Total Blocks = 3127 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003004274875 0.000148744579 -0.001211703162 2 -0.005332300543 0.002764850330 0.000260698279 3 -0.005562197603 0.000458153148 -0.000836972018 4 0.000501189105 -0.003587088553 -0.000642778923 5 -0.002086949851 -0.007236474037 -0.000257870241 6 0.001607780759 -0.006552011614 -0.000979304553 7 0.010006823763 -0.011395778910 -0.002670324879 8 -0.004031488286 0.000697172065 0.000814003144 9 -0.010864482377 -0.001980761332 0.000974745518 10 -0.002000278253 0.009002653666 0.001466275553 11 0.002974553171 0.018485219379 0.003226205980 12 0.001808333227 -0.001471062188 -0.000133808793 13 0.004104578469 -0.002733514706 -0.000161182548 14 -0.015598208586 0.029072566487 -0.000637303122 15 -0.003027615781 0.002663845847 -0.000535239786 16 0.026527954866 -0.024924496942 0.000440951250 17 -0.000533117828 0.005413723520 -0.000508131612 18 -0.003780558420 -0.005512347590 0.000543379602 19 0.005667768428 -0.004014122265 0.000731030728 20 0.002634161644 0.000636793683 0.000168886429 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:20:28 2023 Module time: user time = 14.99 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 500.20 seconds = 8.34 minutes system time = 3.28 seconds = 0.05 minutes total time = 510 seconds = 8.50 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29687913 -3.86429807 -0.27133682 1.000000 1.007825 -7.45969692 -4.08139764 -0.60716443 1.000000 1.007825 -0.32883418 -2.10604821 -0.03543515 6.000000 12.000000 -8.09621064 -2.15339051 -0.28723913 6.000000 12.000000 -3.78219358 -0.14528574 0.04690513 1.000000 1.007825 -7.45478389 1.68468209 0.32343059 7.000000 14.003074 -2.60842181 2.05339787 0.17531075 1.000000 1.007825 -3.68555912 3.62979964 0.36536990 1.000000 1.007825 -0.59377876 2.15392284 0.15894551 6.000000 12.000000 -6.58676161 -0.15002655 0.04370380 7.000000 14.003074 -2.39163328 -2.18725520 -0.06898027 1.000000 1.007825 -10.14197743 -1.92178343 -0.25785473 1.000000 1.007825 7.13900598 4.03122179 -0.43354922 8.000000 15.994915 2.49747686 2.24424164 0.03282033 6.000000 12.000000 7.97233594 2.16914484 -0.19297070 6.000000 12.000000 3.68942702 0.09568358 0.06899442 1.000000 1.007825 7.42089991 -1.74247744 0.28889071 8.000000 15.994915 2.60251647 -2.05512604 0.09939223 6.000000 12.000000 6.54219654 0.10175457 0.07518666 1.000000 1.007825 10.04366400 2.05262378 -0.18482666 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.296879 -1.744633 Y(1) = -3.864298 -2.044898 Z(1) = -0.271337 -0.143585 X(2) = -7.459697 -3.947502 Y(2) = -4.081398 -2.159783 Z(2) = -0.607164 -0.321298 X(3) = -0.328834 -0.174012 Y(3) = -2.106048 -1.114473 Z(3) = -0.035435 -0.018751 X(4) = -8.096211 -4.284330 Y(4) = -2.153391 -1.139525 Z(4) = -0.287239 -0.152000 X(5) = -3.782194 -2.001451 Y(5) = -0.145286 -0.076882 Z(5) = 0.046905 0.024821 X(6) = -7.454784 -3.944902 Y(6) = 1.684682 0.891495 Z(6) = 0.323431 0.171152 X(7) = -2.608422 -1.380317 Y(7) = 2.053398 1.086611 Z(7) = 0.175311 0.092770 X(8) = -3.685559 -1.950314 Y(8) = 3.629800 1.920807 Z(8) = 0.365370 0.193345 X(9) = -0.593779 -0.314214 Y(9) = 2.153923 1.139807 Z(9) = 0.158946 0.084110 X(10) = -6.586762 -3.485564 Y(10) = -0.150027 -0.079391 Z(10) = 0.043704 0.023127 X(11) = -2.391633 -1.265598 Y(11) = -2.187255 -1.157446 Z(11) = -0.068980 -0.036503 X(12) = -10.141977 -5.366903 Y(12) = -1.921783 -1.016964 Z(12) = -0.257855 -0.136451 X(13) = 7.139006 3.777799 Y(13) = 4.031222 2.133231 Z(13) = -0.433549 -0.229424 X(14) = 2.497477 1.321608 Y(14) = 2.244242 1.187602 Z(14) = 0.032820 0.017368 X(15) = 7.972336 4.218778 Y(15) = 2.169145 1.147862 Z(15) = -0.192971 -0.102116 X(16) = 3.689427 1.952361 Y(16) = 0.095684 0.050634 Z(16) = 0.068994 0.036510 X(17) = 7.420900 3.926971 Y(17) = -1.742477 -0.922079 Z(17) = 0.288891 0.152874 X(18) = 2.602516 1.377192 Y(18) = -2.055126 -1.087526 Z(18) = 0.099392 0.052596 X(19) = 6.542197 3.461981 Y(19) = 0.101755 0.053846 Z(19) = 0.075187 0.039787 X(20) = 10.043664 5.314878 Y(20) = 2.052624 1.086202 Z(20) = -0.184827 -0.097806 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74463 0.02475 -0.00171 -1.74635 Y(1) -2.04490 -0.00123 -0.01417 -2.05907 Z(1) -0.14359 0.00998 0.00152 -0.14206 X(2) -3.94750 0.04393 0.01321 -3.93429 Y(2) -2.15978 -0.02278 -0.00721 -2.16699 Z(2) -0.32130 -0.00215 -0.00066 -0.32196 X(3) -0.17401 0.04583 0.01130 -0.16271 Y(3) -1.11447 -0.00377 0.00110 -1.11337 Z(3) -0.01875 0.00690 -0.00038 -0.01913 X(4) -4.28433 -0.00413 0.00047 -4.28386 Y(4) -1.13953 0.02955 -0.00264 -1.14217 Z(4) -0.15200 0.00530 -0.00017 -0.15217 X(5) -2.00145 0.01719 0.01038 -1.99107 Y(5) -0.07688 0.05962 0.00215 -0.07473 Z(5) 0.02482 0.00212 -0.00073 0.02409 X(6) -3.94490 -0.01325 0.00681 -3.93809 Y(6) 0.89150 0.05398 0.00309 0.89458 Z(6) 0.17115 0.00807 0.00030 0.17146 X(7) -1.38032 -0.08244 -0.00141 -1.38173 Y(7) 1.08661 0.09389 0.02056 1.10717 Z(7) 0.09277 0.02200 0.00379 0.09656 X(8) -1.95031 0.03321 0.00388 -1.94643 Y(8) 1.92081 -0.00574 0.00430 1.92511 Z(8) 0.19335 -0.00671 -0.00115 0.19220 X(9) -0.31421 0.08951 0.01575 -0.29847 Y(9) 1.13981 0.01632 0.00099 1.14080 Z(9) 0.08411 -0.00803 -0.00019 0.08392 X(10) -3.48556 0.01648 0.00105 -3.48451 Y(10) -0.07939 -0.07417 0.00502 -0.07437 Z(10) 0.02313 -0.01208 0.00076 0.02389 X(11) -1.26560 -0.02451 0.00645 -1.25914 Y(11) -1.15745 -0.15229 -0.01526 -1.17271 Z(11) -0.03650 -0.02658 -0.00338 -0.03988 X(12) -5.36690 -0.01490 -0.00061 -5.36751 Y(12) -1.01696 0.01212 0.00607 -1.01089 Z(12) -0.13645 0.00110 0.00062 -0.13583 X(13) 3.77780 -0.03382 -0.00716 3.77064 Y(13) 2.13323 0.02252 0.00716 2.14039 Z(13) -0.22942 0.00133 0.00063 -0.22879 X(14) 1.32161 0.12851 -0.00176 1.31985 Y(14) 1.18760 -0.23952 -0.00390 1.18370 Z(14) 0.01737 0.00525 0.00056 0.01793 X(15) 4.21878 0.02494 -0.00819 4.21059 Y(15) 1.14786 -0.02195 -0.00555 1.14231 Z(15) -0.10212 0.00441 0.00132 -0.10079 X(16) 1.95236 -0.21856 -0.01030 1.94206 Y(16) 0.05063 0.20535 0.01069 0.06133 Z(16) 0.03651 -0.00363 -0.00086 0.03565 X(17) 3.92697 0.00439 -0.00839 3.91858 Y(17) -0.92208 -0.04460 0.00438 -0.91770 Z(17) 0.15287 0.00419 -0.00102 0.15186 X(18) 1.37719 0.03115 -0.00415 1.37304 Y(18) -1.08753 0.04541 -0.00155 -1.08907 Z(18) 0.05260 -0.00448 -0.00072 0.05187 X(19) 3.46198 -0.04670 -0.00316 3.45883 Y(19) 0.05385 0.03307 -0.00794 0.04590 Z(19) 0.03979 -0.00602 0.00083 0.04062 X(20) 5.31488 -0.02170 0.00348 5.31836 Y(20) 1.08620 -0.00525 -0.00319 1.08301 Z(20) -0.09781 -0.00139 -0.00044 -0.09825 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 8 -494.62471052 -2.21e-03 2.91e-02 7.76e-03 o 3.89e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7463467080 -2.0590682119 -0.1420623878 H -3.9342942479 -2.1669939594 -0.3219602445 H -0.1627069781 -1.1133730732 -0.0191325920 C -4.2838640694 -1.1421689555 -0.1521729020 C -1.9910718051 -0.0747286765 0.0240929973 H -3.9380880911 0.8945816717 0.1714559298 N -1.3817253753 1.1071745716 0.0965629113 H -1.9464319124 1.9251071903 0.1921964910 H -0.2984676779 1.1407999965 0.0839224048 C -3.4845097213 -0.0743693263 0.0238908606 N -1.2591434096 -1.1727090886 -0.0398784708 H -5.3675104375 -1.0108949273 -0.1358312346 H 3.7706438590 2.1403859021 -0.2287898146 O 1.3198521772 1.1836997367 0.0179259378 C 4.2105863320 1.1423074974 -0.1007923871 C 1.9420582946 0.0613278045 0.0356519831 H 3.9185762313 -0.9177034349 0.1518568205 O 1.3730445914 -1.0890731976 0.0518737712 C 3.4588259834 0.0459022503 0.0406181529 H 5.3183579245 1.0830143609 -0.0982490221 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.745615275587 -2.059140729818 -0.142177507240 H -3.933562815498 -2.167066477349 -0.322075363970 H -0.161975545661 -1.113445591159 -0.019247711423 C -4.283132636980 -1.142241473396 -0.152288021460 C -1.990340372740 -0.074801194437 0.023977877857 H -3.937356658669 0.894509153749 0.171340810388 N -1.380993942865 1.107102053627 0.096447791882 H -1.945700479980 1.925034672339 0.192081371545 H -0.297736245451 1.140727478542 0.083807285405 C -3.483778288895 -0.074441844274 0.023775741164 N -1.258411977238 -1.172781606521 -0.039993590182 H -5.366779005130 -1.010967445248 -0.135946354022 H 3.771375291386 2.140313384125 -0.228904934001 O 1.320583609622 1.183627218801 0.017810818361 C 4.211317764416 1.142234979424 -0.100907506487 C 1.942789727052 0.061255286568 0.035536863705 H 3.919307663730 -0.917775952879 0.151741701038 O 1.373776023797 -1.089145715526 0.051758651798 C 3.459557415806 0.045829732311 0.040503033451 H 5.319089356862 1.082941842942 -0.098364141470 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:20:28 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.745615275587 -2.059140729818 -0.142177507240 1.007825032230 H -3.933562815498 -2.167066477349 -0.322075363970 1.007825032230 H -0.161975545661 -1.113445591159 -0.019247711423 1.007825032230 C -4.283132636980 -1.142241473396 -0.152288021460 12.000000000000 C -1.990340372740 -0.074801194437 0.023977877857 12.000000000000 H -3.937356658669 0.894509153749 0.171340810388 1.007825032230 N -1.380993942865 1.107102053627 0.096447791882 14.003074004430 H -1.945700479980 1.925034672339 0.192081371545 1.007825032230 H -0.297736245451 1.140727478542 0.083807285405 1.007825032230 C -3.483778288895 -0.074441844274 0.023775741164 12.000000000000 N -1.258411977238 -1.172781606521 -0.039993590182 14.003074004430 H -5.366779005130 -1.010967445248 -0.135946354022 1.007825032230 H 3.771375291386 2.140313384125 -0.228904934001 1.007825032230 O 1.320583609622 1.183627218801 0.017810818361 15.994914619570 C 4.211317764416 1.142234979424 -0.100907506487 12.000000000000 C 1.942789727052 0.061255286568 0.035536863705 12.000000000000 H 3.919307663730 -0.917775952879 0.151741701038 1.007825032230 O 1.373776023797 -1.089145715526 0.051758651798 15.994914619570 C 3.459557415806 0.045829732311 0.040503033451 12.000000000000 H 5.319089356862 1.082941842942 -0.098364141470 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15126 B = 0.01574 C = 0.01428 [cm^-1] Rotational constants: A = 4534.67465 B = 471.84041 C = 428.00018 [MHz] Nuclear repulsion = 490.581291708140327 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422153 Total Blocks = 3123 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.216 GiB; user supplied 47.541 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48681 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.5540 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.354 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0075916060E-03. Reciprocal condition number of the overlap matrix is 3.8410553708E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.60467087191347 -4.94605e+02 5.30584e-04 @DF-RKS iter 1: -494.62449666227883 -1.98258e-02 2.56709e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62069798956952 3.79867e-03 5.79375e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62553807545078 -4.84009e-03 6.12184e-05 DIIS @DF-RKS iter 4: -494.62559646485272 -5.83894e-05 1.88237e-05 DIIS @DF-RKS iter 5: -494.62560138019347 -4.91534e-06 6.38556e-06 DIIS @DF-RKS iter 6: -494.62560209161416 -7.11421e-07 1.12697e-06 DIIS @DF-RKS iter 7: -494.62560210507303 -1.34589e-08 6.60547e-07 DIIS @DF-RKS iter 8: -494.62560211160690 -6.53387e-09 1.11777e-07 DIIS @DF-RKS iter 9: -494.62560211176486 -1.57968e-10 5.63884e-08 DIIS @DF-RKS iter 10: -494.62560211181511 -5.02496e-11 1.84883e-08 DIIS @DF-RKS iter 11: -494.62560211182097 -5.85487e-12 4.79487e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999572078 ; deviation = -4.279e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.068304 2A -19.065769 3A -14.367779 4A -14.363631 5A -10.319619 6A -10.255867 7A -10.249234 8A -10.247422 9A -10.167838 10A -10.162177 11A -1.004063 12A -0.992449 13A -0.913758 14A -0.895570 15A -0.822105 16A -0.742407 17A -0.683656 18A -0.623744 19A -0.590283 20A -0.565923 21A -0.548004 22A -0.506166 23A -0.494144 24A -0.480948 25A -0.453153 26A -0.435705 27A -0.429412 28A -0.408808 29A -0.408693 30A -0.372648 31A -0.368099 32A -0.340828 33A -0.318129 34A -0.284575 35A -0.244603 36A -0.233782 37A -0.227823 38A -0.218359 Virtual: 39A -0.082273 40A 0.001318 41A 0.025914 42A 0.037562 43A 0.046730 44A 0.070613 45A 0.108847 46A 0.122127 47A 0.131156 48A 0.133212 49A 0.140027 50A 0.169487 51A 0.204688 52A 0.212869 53A 0.233313 54A 0.269753 55A 0.299075 56A 0.318477 57A 0.336984 58A 0.347300 59A 0.370747 60A 0.387966 61A 0.406379 62A 0.424427 63A 0.442736 64A 0.448781 65A 0.466097 66A 0.480512 67A 0.493173 68A 0.496060 69A 0.506956 70A 0.508099 71A 0.520635 72A 0.542880 73A 0.546273 74A 0.575279 75A 0.596391 76A 0.608860 77A 0.617277 78A 0.638061 79A 0.641678 80A 0.649301 81A 0.665888 82A 0.680052 83A 0.718478 84A 0.718879 85A 0.734175 86A 0.743955 87A 0.763101 88A 0.778950 89A 0.787408 90A 0.832889 91A 0.855193 92A 0.877823 93A 0.916507 94A 0.921066 95A 0.937874 96A 0.949041 97A 0.963063 98A 0.973199 99A 0.985739 100A 1.001960 101A 1.019512 102A 1.027083 103A 1.036733 104A 1.061014 105A 1.072684 106A 1.084166 107A 1.099541 108A 1.117000 109A 1.152660 110A 1.179976 111A 1.218107 112A 1.245264 113A 1.289057 114A 1.322946 115A 1.328039 116A 1.342601 117A 1.391030 118A 1.416261 119A 1.434785 120A 1.440612 121A 1.452128 122A 1.467881 123A 1.495395 124A 1.505598 125A 1.518634 126A 1.523589 127A 1.537999 128A 1.569000 129A 1.573663 130A 1.603155 131A 1.622606 132A 1.626535 133A 1.649617 134A 1.655837 135A 1.672071 136A 1.673500 137A 1.701005 138A 1.717075 139A 1.727170 140A 1.728979 141A 1.760211 142A 1.827096 143A 1.839774 144A 1.869619 145A 1.881421 146A 1.894409 147A 1.921731 148A 1.962752 149A 1.967843 150A 1.974594 151A 2.020298 152A 2.044118 153A 2.061549 154A 2.101259 155A 2.118151 156A 2.139314 157A 2.152945 158A 2.183466 159A 2.202083 160A 2.237563 161A 2.253838 162A 2.270486 163A 2.314704 164A 2.340853 165A 2.385204 166A 2.401736 167A 2.405593 168A 2.431737 169A 2.447500 170A 2.484669 171A 2.583006 172A 2.624466 173A 2.653771 174A 2.677410 175A 2.688205 176A 2.716556 177A 2.766816 178A 2.817875 179A 2.864715 180A 2.921659 181A 2.980988 182A 3.020876 183A 3.159465 184A 3.187339 185A 3.212073 186A 3.350964 187A 3.386634 188A 3.454777 189A 3.589148 190A 3.596074 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62560211182097 => Energetics <= Nuclear Repulsion Energy = 490.5812917081403270 One-Electron Energy = -1645.5655889117679180 Two-Electron Energy = 714.7636530285417393 DFT Exchange-Correlation Energy = -54.4049579367350731 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6256021118209674 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 : 0.9821787 -4.0845229 -3.1023442 Dipole Y : -0.1289525 -0.0789180 -0.2078705 Dipole Z : 0.2895687 -0.3258299 -0.0362611 Magnitude : 3.1095120 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:21:13 2023 Module time: user time = 45.16 seconds = 0.75 minutes system time = 0.25 seconds = 0.00 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 545.50 seconds = 9.09 minutes system time = 3.53 seconds = 0.06 minutes total time = 555 seconds = 9.25 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:21:13 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.745615275587 -2.059140729818 -0.142177507240 1.007825032230 H -3.933562815498 -2.167066477349 -0.322075363970 1.007825032230 H -0.161975545661 -1.113445591159 -0.019247711423 1.007825032230 C -4.283132636980 -1.142241473396 -0.152288021460 12.000000000000 C -1.990340372740 -0.074801194437 0.023977877857 12.000000000000 H -3.937356658669 0.894509153749 0.171340810388 1.007825032230 N -1.380993942865 1.107102053627 0.096447791882 14.003074004430 H -1.945700479980 1.925034672339 0.192081371545 1.007825032230 H -0.297736245451 1.140727478542 0.083807285405 1.007825032230 C -3.483778288895 -0.074441844274 0.023775741164 12.000000000000 N -1.258411977238 -1.172781606521 -0.039993590182 14.003074004430 H -5.366779005130 -1.010967445248 -0.135946354022 1.007825032230 H 3.771375291386 2.140313384125 -0.228904934001 1.007825032230 O 1.320583609622 1.183627218801 0.017810818361 15.994914619570 C 4.211317764416 1.142234979424 -0.100907506487 12.000000000000 C 1.942789727052 0.061255286568 0.035536863705 12.000000000000 H 3.919307663730 -0.917775952879 0.151741701038 1.007825032230 O 1.373776023797 -1.089145715526 0.051758651798 15.994914619570 C 3.459557415806 0.045829732311 0.040503033451 12.000000000000 H 5.319089356862 1.082941842942 -0.098364141470 1.007825032230 Nuclear repulsion = 490.581291708140327 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422153 Total Blocks = 3123 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003879976572 -0.002296774828 -0.001322548651 2 -0.002314720737 -0.002620043707 -0.000595859004 3 -0.005584603982 0.003335210182 -0.000608009128 4 -0.004447653910 -0.006303537930 -0.001026508537 5 -0.001111311174 -0.005830798379 -0.000593867573 6 0.003371875028 -0.008861321990 -0.001335106153 7 -0.007696491591 0.019045269093 0.000415089427 8 0.004866446552 -0.011181124106 -0.000667655653 9 -0.002297313709 -0.004745192607 0.000585277134 10 -0.005264296028 0.018508659216 0.003031963560 11 0.008201162515 0.000360611595 0.002048879384 12 0.000432325611 0.000200305163 0.000082523252 13 0.001531797391 0.004470035489 -0.001087449936 14 -0.008613840824 0.017449253429 -0.000276398710 15 -0.009486400074 -0.004036738630 0.000448687225 16 0.017136212629 -0.003483407629 -0.000455138430 17 -0.003809877974 0.014029640583 -0.001459742991 18 -0.004185973432 -0.012483854542 0.000751509974 19 0.013530726313 -0.015801938099 0.001966025663 20 0.009641738408 0.000179068472 0.000152554017 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:21:29 2023 Module time: user time = 15.04 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 16 seconds = 0.27 minutes Total time: user time = 560.55 seconds = 9.34 minutes system time = 3.62 seconds = 0.06 minutes total time = 571 seconds = 9.52 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29873479 -3.89121203 -0.26867655 1.000000 1.007825 -7.43335642 -4.09516214 -0.60863423 1.000000 1.007825 -0.30608942 -2.10410722 -0.03637290 6.000000 12.000000 -8.09394764 -2.15852355 -0.28778265 6.000000 12.000000 -3.76119820 -0.14135377 0.04531162 1.000000 1.007825 -7.44052574 1.69037732 0.32378721 7.000000 14.003074 -2.60970033 2.09211967 0.18225991 1.000000 1.007825 -3.67684103 3.63778831 0.36298119 1.000000 1.007825 -0.56263996 2.15566252 0.15837282 6.000000 12.000000 -6.58338685 -0.14067470 0.04492964 7.000000 14.003074 -2.37805399 -2.21623604 -0.07557693 1.000000 1.007825 -10.14174250 -1.91045159 -0.25690138 1.000000 1.007825 7.12686642 4.04460612 -0.43256763 8.000000 15.994915 2.49554135 2.23673128 0.03365757 6.000000 12.000000 7.95823720 2.15851128 -0.19068755 6.000000 12.000000 3.67134050 0.11575572 0.06715494 1.000000 1.007825 7.40641809 -1.73434520 0.28675026 8.000000 15.994915 2.59606044 -2.05818711 0.09780968 6.000000 12.000000 6.53761603 0.08660564 0.07653964 1.000000 1.007825 10.05162212 2.04646349 -0.18588129 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.298735 -1.745615 Y(1) = -3.891212 -2.059141 Z(1) = -0.268677 -0.142178 X(2) = -7.433356 -3.933563 Y(2) = -4.095162 -2.167066 Z(2) = -0.608634 -0.322075 X(3) = -0.306089 -0.161976 Y(3) = -2.104107 -1.113446 Z(3) = -0.036373 -0.019248 X(4) = -8.093948 -4.283133 Y(4) = -2.158524 -1.142241 Z(4) = -0.287783 -0.152288 X(5) = -3.761198 -1.990340 Y(5) = -0.141354 -0.074801 Z(5) = 0.045312 0.023978 X(6) = -7.440526 -3.937357 Y(6) = 1.690377 0.894509 Z(6) = 0.323787 0.171341 X(7) = -2.609700 -1.380994 Y(7) = 2.092120 1.107102 Z(7) = 0.182260 0.096448 X(8) = -3.676841 -1.945700 Y(8) = 3.637788 1.925035 Z(8) = 0.362981 0.192081 X(9) = -0.562640 -0.297736 Y(9) = 2.155663 1.140727 Z(9) = 0.158373 0.083807 X(10) = -6.583387 -3.483778 Y(10) = -0.140675 -0.074442 Z(10) = 0.044930 0.023776 X(11) = -2.378054 -1.258412 Y(11) = -2.216236 -1.172782 Z(11) = -0.075577 -0.039994 X(12) = -10.141742 -5.366779 Y(12) = -1.910452 -1.010967 Z(12) = -0.256901 -0.135946 X(13) = 7.126866 3.771375 Y(13) = 4.044606 2.140313 Z(13) = -0.432568 -0.228905 X(14) = 2.495541 1.320584 Y(14) = 2.236731 1.183627 Z(14) = 0.033658 0.017811 X(15) = 7.958237 4.211318 Y(15) = 2.158511 1.142235 Z(15) = -0.190688 -0.100908 X(16) = 3.671341 1.942790 Y(16) = 0.115756 0.061255 Z(16) = 0.067155 0.035537 X(17) = 7.406418 3.919308 Y(17) = -1.734345 -0.917776 Z(17) = 0.286750 0.151742 X(18) = 2.596060 1.373776 Y(18) = -2.058187 -1.089146 Z(18) = 0.097810 0.051759 X(19) = 6.537616 3.459557 Y(19) = 0.086606 0.045830 Z(19) = 0.076540 0.040503 X(20) = 10.051622 5.319089 Y(20) = 2.046463 1.082942 Z(20) = -0.185881 -0.098364 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74562 0.03197 0.00455 -1.74107 Y(1) -2.05914 0.01892 -0.00472 -2.06386 Z(1) -0.14218 0.01090 0.00337 -0.13880 X(2) -3.93356 0.01907 0.01335 -3.92021 Y(2) -2.16707 0.02159 0.00049 -2.16658 Z(2) -0.32208 0.00491 0.00061 -0.32146 X(3) -0.16198 0.04601 0.00848 -0.15350 Y(3) -1.11345 -0.02748 -0.00639 -1.11983 Z(3) -0.01925 0.00501 0.00076 -0.01849 X(4) -4.28313 0.03664 -0.00111 -4.28425 Y(4) -1.14224 0.05193 -0.00084 -1.14308 Z(4) -0.15229 0.00846 -0.00003 -0.15232 X(5) -1.99034 0.00916 0.01447 -1.97588 Y(5) -0.07480 0.04804 -0.00143 -0.07623 Z(5) 0.02398 0.00489 -0.00062 0.02336 X(6) -3.93736 -0.02778 0.00085 -3.93650 Y(6) 0.89451 0.07301 0.01008 0.90459 Z(6) 0.17134 0.01100 0.00130 0.17264 X(7) -1.38099 0.06341 0.01664 -1.36435 Y(7) 1.10710 -0.15691 -0.00035 1.10675 Z(7) 0.09645 -0.00342 0.00359 0.10004 X(8) -1.94570 -0.04009 0.00175 -1.94395 Y(8) 1.92503 0.09212 0.01215 1.93719 Z(8) 0.19208 0.00550 -0.00095 0.19113 X(9) -0.29774 0.01893 0.00682 -0.29092 Y(9) 1.14073 0.03909 0.00854 1.14927 Z(9) 0.08381 -0.00482 -0.00135 0.08246 X(10) -3.48378 0.04337 0.00585 -3.47792 Y(10) -0.07444 -0.15249 -0.00825 -0.08269 Z(10) 0.02378 -0.02498 -0.00203 0.02175 X(11) -1.25841 -0.06757 0.00401 -1.25441 Y(11) -1.17278 -0.00297 -0.00903 -1.18181 Z(11) -0.03999 -0.01688 -0.00583 -0.04582 X(12) -5.36678 -0.00356 0.00081 -5.36597 Y(12) -1.01097 -0.00165 0.00377 -1.00719 Z(12) -0.13595 -0.00068 0.00019 -0.13576 X(13) 3.77138 -0.01262 -0.00607 3.76530 Y(13) 2.14031 -0.03683 -0.00344 2.13687 Z(13) -0.22890 0.00896 0.00239 -0.22652 X(14) 1.32058 0.07097 -0.00397 1.31661 Y(14) 1.18363 -0.14376 -0.00644 1.17719 Z(14) 0.01781 0.00228 0.00115 0.01896 X(15) 4.21132 0.07816 0.00547 4.21678 Y(15) 1.14223 0.03326 0.00189 1.14413 Z(15) -0.10091 -0.00370 0.00022 -0.10069 X(16) 1.94279 -0.14118 -0.01605 1.92674 Y(16) 0.06126 0.02870 0.00374 0.06499 Z(16) 0.03554 0.00375 -0.00013 0.03541 X(17) 3.91931 0.03139 -0.00729 3.91202 Y(17) -0.91778 -0.11559 -0.00634 -0.92412 Z(17) 0.15174 0.01203 -0.00005 0.15169 X(18) 1.37378 0.03449 -0.00719 1.36659 Y(18) -1.08915 0.10285 0.00488 -1.08426 Z(18) 0.05176 -0.00619 -0.00225 0.04951 X(19) 3.45956 -0.11148 -0.00844 3.45112 Y(19) 0.04583 0.13019 0.00835 0.05418 Z(19) 0.04050 -0.01620 -0.00142 0.03908 X(20) 5.31909 -0.07944 -0.01545 5.30364 Y(20) 1.08294 -0.00148 -0.00266 1.08028 Z(20) -0.09836 -0.00126 -0.00067 -0.09904 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 9 -494.62560211 -8.92e-04 1.90e-02 7.13e-03 o 3.15e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7410698462 -2.0638637774 -0.1388034348 H -3.9202113911 -2.1665792045 -0.3214624999 H -0.1534954883 -1.1198341896 -0.0184880155 C -4.2842450157 -1.1430775524 -0.1523216370 C -1.9758751020 -0.0762296249 0.0233582518 H -3.9365039655 0.9045884169 0.1726382966 N -1.3643496746 1.1067514472 0.1000390702 H -1.9439532437 1.9371889715 0.1911268886 H -0.2909173541 1.1492724424 0.0824577082 C -3.4779242717 -0.0826927324 0.0217496543 N -1.2544055580 -1.1818090454 -0.0458217351 H -5.3659668849 -1.0071933056 -0.1357604522 H 3.7653013692 2.1368720612 -0.2265168087 O 1.3166135460 1.1771915596 0.0189646983 C 4.2167828255 1.1441298925 -0.1006903802 C 1.9267398781 0.0649916595 0.0354067039 H 3.9120215073 -0.9241153012 0.1516890516 O 1.3665863182 -1.0842636902 0.0495077078 C 3.4511216805 0.0541795320 0.0390802536 H 5.3036381976 1.0802820766 -0.0990370951 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.741919879366 -2.063138764137 -0.138159968720 H -3.921061424319 -2.165854191217 -0.320819033851 H -0.154345521501 -1.119109176376 -0.017844549461 C -4.285095048872 -1.142352539122 -0.151678170902 C -1.976725135146 -0.075504611606 0.024001717827 H -3.937353998660 0.905313430166 0.173281762717 N -1.365199707736 1.107476460486 0.100682536237 H -1.944803276887 1.937913984797 0.191770354637 H -0.291767387286 1.149997455650 0.083101174272 C -3.478774304861 -0.081967719170 0.022393120349 N -1.255255591188 -1.181084032161 -0.045178269049 H -5.366816918069 -1.006468292317 -0.135116986089 H 3.764451336045 2.137597074421 -0.225873342676 O 1.315763512839 1.177916572859 0.019608164385 C 4.215932792296 1.144854905737 -0.100046914142 C 1.925889844933 0.065716672772 0.036050169974 H 3.911171474133 -0.923390287925 0.152332517636 O 1.365736285063 -1.083538676969 0.050151173875 C 3.450271647344 0.054904545247 0.039723719672 H 5.302788164426 1.081007089867 -0.098393629054 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:21:29 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.741919879366 -2.063138764137 -0.138159968720 1.007825032230 H -3.921061424319 -2.165854191217 -0.320819033851 1.007825032230 H -0.154345521501 -1.119109176376 -0.017844549461 1.007825032230 C -4.285095048872 -1.142352539122 -0.151678170902 12.000000000000 C -1.976725135146 -0.075504611606 0.024001717827 12.000000000000 H -3.937353998660 0.905313430166 0.173281762717 1.007825032230 N -1.365199707736 1.107476460486 0.100682536237 14.003074004430 H -1.944803276887 1.937913984797 0.191770354637 1.007825032230 H -0.291767387286 1.149997455650 0.083101174272 1.007825032230 C -3.478774304861 -0.081967719170 0.022393120349 12.000000000000 N -1.255255591188 -1.181084032161 -0.045178269049 14.003074004430 H -5.366816918069 -1.006468292317 -0.135116986089 1.007825032230 H 3.764451336045 2.137597074421 -0.225873342676 1.007825032230 O 1.315763512839 1.177916572859 0.019608164385 15.994914619570 C 4.215932792296 1.144854905737 -0.100046914142 12.000000000000 C 1.925889844933 0.065716672772 0.036050169974 12.000000000000 H 3.911171474133 -0.923390287925 0.152332517636 1.007825032230 O 1.365736285063 -1.083538676969 0.050151173875 15.994914619570 C 3.450271647344 0.054904545247 0.039723719672 12.000000000000 H 5.302788164426 1.081007089867 -0.098393629054 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15175 B = 0.01579 C = 0.01432 [cm^-1] Rotational constants: A = 4549.43659 B = 473.24948 C = 429.28862 [MHz] Nuclear repulsion = 491.063473781918503 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422136 Total Blocks = 3125 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.216 GiB; user supplied 47.539 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48680 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.4044 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.355 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0130568942E-03. Reciprocal condition number of the overlap matrix is 3.8634261380E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62712866172978 -4.94627e+02 4.54940e-04 @DF-RKS iter 1: -494.62673589346252 3.92768e-04 1.46537e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62601611123813 7.19782e-04 2.60651e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62710753491797 -1.09142e-03 4.70063e-05 DIIS @DF-RKS iter 4: -494.62713842306346 -3.08881e-05 1.47242e-05 DIIS @DF-RKS iter 5: -494.62714119418325 -2.77112e-06 5.18321e-06 DIIS @DF-RKS iter 6: -494.62714163129272 -4.37109e-07 9.70477e-07 DIIS @DF-RKS iter 7: -494.62714164312945 -1.18367e-08 5.59522e-07 DIIS @DF-RKS iter 8: -494.62714164806232 -4.93287e-09 1.14917e-07 DIIS @DF-RKS iter 9: -494.62714164823274 -1.70417e-10 4.86624e-08 DIIS @DF-RKS iter 10: -494.62714164827230 -3.95630e-11 1.46141e-08 DIIS @DF-RKS iter 11: -494.62714164827469 -2.38742e-12 3.75483e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999562038 ; deviation = -4.380e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.068658 2A -19.067104 3A -14.369192 4A -14.362835 5A -10.320508 6A -10.256136 7A -10.250340 8A -10.246787 9A -10.165525 10A -10.162614 11A -1.008098 12A -0.993130 13A -0.918916 14A -0.895461 15A -0.820566 16A -0.740740 17A -0.682175 18A -0.621318 19A -0.589939 20A -0.563130 21A -0.549084 22A -0.505419 23A -0.493972 24A -0.479876 25A -0.451450 26A -0.434705 27A -0.430818 28A -0.409430 29A -0.406516 30A -0.376251 31A -0.372007 32A -0.340266 33A -0.317918 34A -0.284516 35A -0.244015 36A -0.234054 37A -0.230490 38A -0.220783 Virtual: 39A -0.081177 40A 0.002592 41A 0.024915 42A 0.036028 43A 0.046333 44A 0.068939 45A 0.110796 46A 0.120326 47A 0.132115 48A 0.134874 49A 0.140075 50A 0.170421 51A 0.203827 52A 0.214911 53A 0.233893 54A 0.268837 55A 0.298834 56A 0.318467 57A 0.335931 58A 0.344960 59A 0.373593 60A 0.387057 61A 0.405836 62A 0.424767 63A 0.440353 64A 0.447178 65A 0.466995 66A 0.480368 67A 0.492317 68A 0.495681 69A 0.507388 70A 0.508446 71A 0.518972 72A 0.545400 73A 0.547447 74A 0.574653 75A 0.596694 76A 0.610863 77A 0.618338 78A 0.635651 79A 0.646260 80A 0.648578 81A 0.668110 82A 0.682487 83A 0.715500 84A 0.718221 85A 0.734050 86A 0.742529 87A 0.762432 88A 0.778850 89A 0.787865 90A 0.832841 91A 0.855916 92A 0.876133 93A 0.914694 94A 0.922525 95A 0.937799 96A 0.948897 97A 0.962869 98A 0.972175 99A 0.984726 100A 1.002689 101A 1.019189 102A 1.027830 103A 1.039684 104A 1.060500 105A 1.073206 106A 1.082851 107A 1.098888 108A 1.119697 109A 1.153340 110A 1.182166 111A 1.219405 112A 1.242533 113A 1.291623 114A 1.320265 115A 1.324607 116A 1.341618 117A 1.396012 118A 1.419568 119A 1.429028 120A 1.437881 121A 1.453113 122A 1.464505 123A 1.495724 124A 1.503356 125A 1.519164 126A 1.521059 127A 1.541990 128A 1.569957 129A 1.571530 130A 1.600115 131A 1.621382 132A 1.625928 133A 1.649508 134A 1.654455 135A 1.669942 136A 1.673014 137A 1.698113 138A 1.716090 139A 1.725101 140A 1.732103 141A 1.757778 142A 1.826866 143A 1.846213 144A 1.869485 145A 1.877105 146A 1.892698 147A 1.917905 148A 1.959750 149A 1.963044 150A 1.976445 151A 2.019179 152A 2.039992 153A 2.064245 154A 2.101499 155A 2.117285 156A 2.131918 157A 2.148334 158A 2.181164 159A 2.204357 160A 2.225138 161A 2.247020 162A 2.272425 163A 2.313698 164A 2.335151 165A 2.371024 166A 2.397373 167A 2.400168 168A 2.428952 169A 2.441221 170A 2.488442 171A 2.581945 172A 2.622570 173A 2.650136 174A 2.684617 175A 2.690707 176A 2.719331 177A 2.767779 178A 2.811531 179A 2.864488 180A 2.917485 181A 2.985129 182A 3.012077 183A 3.155885 184A 3.197514 185A 3.212267 186A 3.364840 187A 3.390329 188A 3.467713 189A 3.603938 190A 3.605730 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62714164827469 => Energetics <= Nuclear Repulsion Energy = 491.0634737819185034 One-Electron Energy = -1646.5157117575552093 Two-Electron Energy = 715.2285729234266682 DFT Exchange-Correlation Energy = -54.4034765960645430 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6271416482746304 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 : 0.9981953 -4.0852994 -3.0871041 Dipole Y : -0.1263708 -0.0613292 -0.1877000 Dipole Z : 0.2815669 -0.3145549 -0.0329879 Magnitude : 3.0929810 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:22:15 2023 Module time: user time = 45.76 seconds = 0.76 minutes system time = 0.25 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 606.46 seconds = 10.11 minutes system time = 3.87 seconds = 0.06 minutes total time = 617 seconds = 10.28 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:22:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.741919879366 -2.063138764137 -0.138159968720 1.007825032230 H -3.921061424319 -2.165854191217 -0.320819033851 1.007825032230 H -0.154345521501 -1.119109176376 -0.017844549461 1.007825032230 C -4.285095048872 -1.142352539122 -0.151678170902 12.000000000000 C -1.976725135146 -0.075504611606 0.024001717827 12.000000000000 H -3.937353998660 0.905313430166 0.173281762717 1.007825032230 N -1.365199707736 1.107476460486 0.100682536237 14.003074004430 H -1.944803276887 1.937913984797 0.191770354637 1.007825032230 H -0.291767387286 1.149997455650 0.083101174272 1.007825032230 C -3.478774304861 -0.081967719170 0.022393120349 12.000000000000 N -1.255255591188 -1.181084032161 -0.045178269049 14.003074004430 H -5.366816918069 -1.006468292317 -0.135116986089 1.007825032230 H 3.764451336045 2.137597074421 -0.225873342676 1.007825032230 O 1.315763512839 1.177916572859 0.019608164385 15.994914619570 C 4.215932792296 1.144854905737 -0.100046914142 12.000000000000 C 1.925889844933 0.065716672772 0.036050169974 12.000000000000 H 3.911171474133 -0.923390287925 0.152332517636 1.007825032230 O 1.365736285063 -1.083538676969 0.050151173875 15.994914619570 C 3.450271647344 0.054904545247 0.039723719672 12.000000000000 H 5.302788164426 1.081007089867 -0.098393629054 1.007825032230 Nuclear repulsion = 491.063473781918447 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422136 Total Blocks = 3125 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001200058967 0.000898245348 -0.000799037907 2 0.000284305261 -0.003962676228 -0.000785125457 3 -0.004948025008 0.003968645420 -0.000226121935 4 -0.008461359253 -0.002722197633 -0.000357013928 5 0.003619847575 -0.003028685572 -0.000158454709 6 -0.001990170029 0.002466754470 0.000400888499 7 0.009520964383 0.007888995479 -0.000702693935 8 -0.004427138049 0.002548155948 0.000842634953 9 -0.006470695328 -0.003796289282 0.000367210445 10 -0.003755252024 0.001681417106 0.000428787810 11 0.003559916842 -0.006905840268 0.000874802574 12 0.001007920689 0.000757425649 0.000121307670 13 0.000159223150 0.003176539334 -0.000891807693 14 -0.001441921356 0.004147244158 -0.000014449883 15 0.008667769822 -0.002268572179 0.000216096196 16 0.002131837214 0.001761187722 -0.000171834062 17 0.000214442207 0.005416692591 -0.000421286288 18 -0.001182436267 -0.006704451682 0.000430175779 19 0.007975683535 -0.006020498402 0.000802074740 20 -0.003249280734 0.000631723370 0.000095560433 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:22:30 2023 Module time: user time = 14.98 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 621.44 seconds = 10.36 minutes system time = 3.98 seconds = 0.07 minutes total time = 632 seconds = 10.53 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29175150 -3.89876722 -0.26108450 1.000000 1.007825 -7.40973221 -4.09287125 -0.60626011 1.000000 1.007825 -0.29167076 -2.11480985 -0.03372131 6.000000 12.000000 -8.09765606 -2.15873344 -0.28663020 6.000000 12.000000 -3.73546913 -0.14268304 0.04535667 1.000000 1.007825 -7.44052072 1.71079444 0.32745507 7.000000 14.003074 -2.57985355 2.09282720 0.19026242 1.000000 1.007825 -3.67514556 3.66212669 0.36239345 1.000000 1.007825 -0.55136045 2.17318024 0.15703846 6.000000 12.000000 -6.57393069 -0.15489654 0.04231686 7.000000 14.003074 -2.37208928 -2.23192535 -0.08537456 1.000000 1.007825 -10.14181414 -1.90194943 -0.25533410 1.000000 1.007825 7.11378204 4.03947304 -0.42683876 8.000000 15.994915 2.48643269 2.22593972 0.03705406 6.000000 12.000000 7.96695834 2.16346223 -0.18906127 6.000000 12.000000 3.63940435 0.12418651 0.06812495 1.000000 1.007825 7.39104292 -1.74495475 0.28786674 8.000000 15.994915 2.58086754 -2.04759135 0.09477198 6.000000 12.000000 6.52006847 0.10375455 0.07506695 1.000000 1.007825 10.02081733 2.04280734 -0.18593701 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.291752 -1.741920 Y(1) = -3.898767 -2.063139 Z(1) = -0.261085 -0.138160 X(2) = -7.409732 -3.921061 Y(2) = -4.092871 -2.165854 Z(2) = -0.606260 -0.320819 X(3) = -0.291671 -0.154346 Y(3) = -2.114810 -1.119109 Z(3) = -0.033721 -0.017845 X(4) = -8.097656 -4.285095 Y(4) = -2.158733 -1.142353 Z(4) = -0.286630 -0.151678 X(5) = -3.735469 -1.976725 Y(5) = -0.142683 -0.075505 Z(5) = 0.045357 0.024002 X(6) = -7.440521 -3.937354 Y(6) = 1.710794 0.905313 Z(6) = 0.327455 0.173282 X(7) = -2.579854 -1.365200 Y(7) = 2.092827 1.107476 Z(7) = 0.190262 0.100683 X(8) = -3.675146 -1.944803 Y(8) = 3.662127 1.937914 Z(8) = 0.362393 0.191770 X(9) = -0.551360 -0.291767 Y(9) = 2.173180 1.149997 Z(9) = 0.157038 0.083101 X(10) = -6.573931 -3.478774 Y(10) = -0.154897 -0.081968 Z(10) = 0.042317 0.022393 X(11) = -2.372089 -1.255256 Y(11) = -2.231925 -1.181084 Z(11) = -0.085375 -0.045178 X(12) = -10.141814 -5.366817 Y(12) = -1.901949 -1.006468 Z(12) = -0.255334 -0.135117 X(13) = 7.113782 3.764451 Y(13) = 4.039473 2.137597 Z(13) = -0.426839 -0.225873 X(14) = 2.486433 1.315764 Y(14) = 2.225940 1.177917 Z(14) = 0.037054 0.019608 X(15) = 7.966958 4.215933 Y(15) = 2.163462 1.144855 Z(15) = -0.189061 -0.100047 X(16) = 3.639404 1.925890 Y(16) = 0.124187 0.065717 Z(16) = 0.068125 0.036050 X(17) = 7.391043 3.911171 Y(17) = -1.744955 -0.923390 Z(17) = 0.287867 0.152333 X(18) = 2.580868 1.365736 Y(18) = -2.047591 -1.083539 Z(18) = 0.094772 0.050151 X(19) = 6.520068 3.450272 Y(19) = 0.103755 0.054905 Z(19) = 0.075067 0.039724 X(20) = 10.020817 5.302788 Y(20) = 2.042807 1.081007 Z(20) = -0.185937 -0.098394 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74192 0.00989 0.00477 -1.73715 Y(1) -2.06314 -0.00740 -0.00086 -2.06400 Z(1) -0.13816 0.00658 0.00485 -0.13331 X(2) -3.92106 -0.00234 0.00740 -3.91366 Y(2) -2.16585 0.03265 0.00859 -2.15726 Z(2) -0.32082 0.00647 0.00242 -0.31840 X(3) -0.15435 0.04077 0.00916 -0.14519 Y(3) -1.11911 -0.03270 -0.00872 -1.12783 Z(3) -0.01784 0.00186 0.00000 -0.01784 X(4) -4.28510 0.06971 0.01047 -4.27462 Y(4) -1.14235 0.02243 0.00012 -1.14223 Z(4) -0.15168 0.00294 0.00033 -0.15134 X(5) -1.97673 -0.02982 0.00211 -1.97461 Y(5) -0.07550 0.02495 0.00323 -0.07228 Z(5) 0.02400 0.00131 0.00012 0.02412 X(6) -3.93735 0.01640 0.00699 -3.93037 Y(6) 0.90531 -0.02032 0.00006 0.90538 Z(6) 0.17328 -0.00330 0.00010 0.17338 X(7) -1.36520 -0.07844 -0.00749 -1.37269 Y(7) 1.10748 -0.06500 -0.00529 1.10218 Z(7) 0.10068 0.00579 0.00425 0.10493 X(8) -1.94480 0.03647 0.01125 -1.93355 Y(8) 1.93791 -0.02099 -0.00230 1.93561 Z(8) 0.19177 -0.00694 -0.00258 0.18919 X(9) -0.29177 0.05331 0.01414 -0.27763 Y(9) 1.15000 0.03128 0.01036 1.16036 Z(9) 0.08310 -0.00303 -0.00016 0.08294 X(10) -3.47877 0.03094 0.00950 -3.46928 Y(10) -0.08197 -0.01385 -0.00140 -0.08337 Z(10) 0.02239 -0.00353 -0.00060 0.02180 X(11) -1.25526 -0.02933 0.00155 -1.25370 Y(11) -1.18108 0.05690 0.00191 -1.17917 Z(11) -0.04518 -0.00721 -0.00487 -0.05005 X(12) -5.36682 -0.00830 0.00389 -5.36292 Y(12) -1.00647 -0.00624 0.00240 -1.00407 Z(12) -0.13512 -0.00100 0.00039 -0.13472 X(13) 3.76445 -0.00131 -0.00490 3.75955 Y(13) 2.13760 -0.02617 -0.00900 2.12860 Z(13) -0.22587 0.00735 0.00398 -0.22190 X(14) 1.31576 0.01188 -0.00595 1.30981 Y(14) 1.17792 -0.03417 -0.00410 1.17382 Z(14) 0.01961 0.00012 0.00079 0.02039 X(15) 4.21593 -0.07141 -0.01269 4.20325 Y(15) 1.14485 0.01869 0.00758 1.15243 Z(15) -0.10005 -0.00178 0.00003 -0.10002 X(16) 1.92589 -0.01756 -0.01137 1.91452 Y(16) 0.06572 -0.01451 0.00201 0.06773 Z(16) 0.03605 0.00142 0.00055 0.03660 X(17) 3.91117 -0.00177 -0.01079 3.90038 Y(17) -0.92339 -0.04463 -0.00781 -0.93120 Z(17) 0.15233 0.00347 0.00030 0.15263 X(18) 1.36574 0.00974 -0.00903 1.35671 Y(18) -1.08354 0.05524 0.00724 -1.07630 Z(18) 0.05015 -0.00354 -0.00153 0.04863 X(19) 3.45027 -0.06571 -0.01361 3.43666 Y(19) 0.05490 0.04960 0.01022 0.06513 Z(19) 0.03972 -0.00661 -0.00109 0.03863 X(20) 5.30279 0.02677 -0.01052 5.29227 Y(20) 1.08101 -0.00520 -0.00373 1.07728 Z(20) -0.09839 -0.00079 -0.00022 -0.09861 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 10 -494.62714165 -1.54e-03 9.52e-03 3.64e-03 o 2.67e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7371502315 -2.0639999616 -0.1333116444 H -3.9136594026 -2.1572626489 -0.3183989185 H -0.1451870179 -1.1278303579 -0.0178407098 C -4.2746230380 -1.1422296388 -0.1513440087 C -1.9746108913 -0.0722779161 0.0241244967 H -3.9303664900 0.9053782272 0.1733785012 N -1.3726896796 1.1021833220 0.1049341798 H -1.9335527482 1.9356094733 0.1891928561 H -0.2776295400 1.1603557447 0.0829374659 C -3.4692765883 -0.0833704095 0.0217969604 N -1.2537017388 -1.1791698155 -0.0500492354 H -5.3629228664 -1.0040673379 -0.1347244834 H 3.7595504835 2.1286019937 -0.2218967373 O 1.3098098320 1.1738165738 0.0203938335 C 4.2032458670 1.1524311299 -0.1000187727 C 1.9145158275 0.0677301847 0.0365953886 H 3.9003822938 -0.9312018674 0.1526323801 O 1.3567080001 -1.0762990314 0.0486251157 C 3.4366639326 0.0651257190 0.0386318680 H 5.2922686776 1.0772757039 -0.0986123719 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.733784813291 -2.065780026642 -0.133176093196 H -3.910293984416 -2.159042713947 -0.318263367312 H -0.141821599698 -1.129610422983 -0.017705158619 C -4.271257619745 -1.144009703855 -0.151208457437 C -1.971245473113 -0.074057981174 0.024260047938 H -3.927001071786 0.903598162151 0.173514052404 N -1.369324261322 1.100403256917 0.105069731014 H -1.930187329940 1.933829408253 0.189328407293 H -0.274264121788 1.158575679689 0.083073017094 C -3.465911170061 -0.085150474557 0.021932511633 N -1.250336320606 -1.180949880541 -0.049913684179 H -5.359557448215 -1.005847402973 -0.134588932198 H 3.762915901776 2.126821928696 -0.221761186071 O 1.313175250258 1.172036508761 0.020529384712 C 4.206611285262 1.150651064837 -0.099883221480 C 1.917881245750 0.065950119664 0.036730939788 H 3.903747712062 -0.932981932459 0.152767931303 O 1.360073418324 -1.078079096442 0.048760666870 C 3.440029350821 0.063345653965 0.038767419186 H 5.295634095832 1.075495638854 -0.098476820646 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:22:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.733784813291 -2.065780026642 -0.133176093196 1.007825032230 H -3.910293984416 -2.159042713947 -0.318263367312 1.007825032230 H -0.141821599698 -1.129610422983 -0.017705158619 1.007825032230 C -4.271257619745 -1.144009703855 -0.151208457437 12.000000000000 C -1.971245473113 -0.074057981174 0.024260047938 12.000000000000 H -3.927001071786 0.903598162151 0.173514052404 1.007825032230 N -1.369324261322 1.100403256917 0.105069731014 14.003074004430 H -1.930187329940 1.933829408253 0.189328407293 1.007825032230 H -0.274264121788 1.158575679689 0.083073017094 1.007825032230 C -3.465911170061 -0.085150474557 0.021932511633 12.000000000000 N -1.250336320606 -1.180949880541 -0.049913684179 14.003074004430 H -5.359557448215 -1.005847402973 -0.134588932198 1.007825032230 H 3.762915901776 2.126821928696 -0.221761186071 1.007825032230 O 1.313175250258 1.172036508761 0.020529384712 15.994914619570 C 4.206611285262 1.150651064837 -0.099883221480 12.000000000000 C 1.917881245750 0.065950119664 0.036730939788 12.000000000000 H 3.903747712062 -0.932981932459 0.152767931303 1.007825032230 O 1.360073418324 -1.078079096442 0.048760666870 15.994914619570 C 3.440029350821 0.063345653965 0.038767419186 12.000000000000 H 5.295634095832 1.075495638854 -0.098476820646 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15270 B = 0.01587 C = 0.01440 [cm^-1] Rotational constants: A = 4577.70474 B = 475.71049 C = 431.56539 [MHz] Nuclear repulsion = 492.362413282297894 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422081 Total Blocks = 3123 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.217 GiB; user supplied 47.537 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48677 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.3047 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.358 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9771583231E-03. Reciprocal condition number of the overlap matrix is 3.7898805642E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.64815257717771 -4.94648e+02 4.14432e-04 @DF-RKS iter 1: -494.62746194837865 2.06906e-02 1.27260e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62702981392897 4.32134e-04 2.11303e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62773292033512 -7.03106e-04 4.01849e-05 DIIS @DF-RKS iter 4: -494.62775722221812 -2.43019e-05 1.11454e-05 DIIS @DF-RKS iter 5: -494.62775886863125 -1.64641e-06 4.23288e-06 DIIS @DF-RKS iter 6: -494.62775911223804 -2.43607e-07 1.19760e-06 DIIS @DF-RKS iter 7: -494.62775913180553 -1.95675e-08 4.20945e-07 DIIS @DF-RKS iter 8: -494.62775913455033 -2.74480e-09 1.04195e-07 DIIS @DF-RKS iter 9: -494.62775913468931 -1.38982e-10 4.65551e-08 DIIS @DF-RKS iter 10: -494.62775913472211 -3.27987e-11 1.06153e-08 DIIS @DF-RKS iter 11: -494.62775913472535 -3.24007e-12 3.31972e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999640628 ; deviation = -3.594e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.070319 2A -19.069826 3A -14.366787 4A -14.358901 5A -10.317128 6A -10.257448 7A -10.247527 8A -10.244300 9A -10.165338 10A -10.164364 11A -1.013719 12A -0.993509 13A -0.923905 14A -0.894315 15A -0.819112 16A -0.742362 17A -0.680807 18A -0.621014 19A -0.591674 20A -0.561658 21A -0.547314 22A -0.503790 23A -0.493067 24A -0.478952 25A -0.449780 26A -0.434433 27A -0.431822 28A -0.411376 29A -0.404389 30A -0.379552 31A -0.376133 32A -0.341795 33A -0.316246 34A -0.282242 35A -0.245690 36A -0.236038 37A -0.233741 38A -0.223750 Virtual: 39A -0.078641 40A 0.001866 41A 0.026613 42A 0.038814 43A 0.050569 44A 0.070282 45A 0.108770 46A 0.121749 47A 0.135135 48A 0.135753 49A 0.140241 50A 0.169937 51A 0.204605 52A 0.214455 53A 0.237694 54A 0.271401 55A 0.299274 56A 0.321041 57A 0.333982 58A 0.345656 59A 0.374617 60A 0.388770 61A 0.409087 62A 0.426220 63A 0.442246 64A 0.449777 65A 0.470542 66A 0.478533 67A 0.491821 68A 0.494091 69A 0.507080 70A 0.508886 71A 0.522434 72A 0.546766 73A 0.548712 74A 0.573317 75A 0.598028 76A 0.613167 77A 0.617420 78A 0.634417 79A 0.647291 80A 0.652126 81A 0.669995 82A 0.684321 83A 0.717222 84A 0.718657 85A 0.733990 86A 0.740971 87A 0.762533 88A 0.779559 89A 0.788301 90A 0.833500 91A 0.857112 92A 0.877597 93A 0.916070 94A 0.923821 95A 0.937638 96A 0.950144 97A 0.964640 98A 0.973829 99A 0.984531 100A 1.006318 101A 1.020042 102A 1.027380 103A 1.041051 104A 1.061174 105A 1.073537 106A 1.083063 107A 1.101377 108A 1.120216 109A 1.156853 110A 1.183309 111A 1.221835 112A 1.243880 113A 1.292519 114A 1.318639 115A 1.325595 116A 1.344149 117A 1.396392 118A 1.423394 119A 1.429584 120A 1.441064 121A 1.454908 122A 1.469366 123A 1.493717 124A 1.506433 125A 1.519739 126A 1.522970 127A 1.544808 128A 1.572968 129A 1.574418 130A 1.609831 131A 1.622332 132A 1.628757 133A 1.650101 134A 1.656693 135A 1.670709 136A 1.676622 137A 1.702023 138A 1.716825 139A 1.724677 140A 1.727189 141A 1.756530 142A 1.831074 143A 1.848567 144A 1.871916 145A 1.880618 146A 1.891835 147A 1.922211 148A 1.963617 149A 1.966093 150A 1.971611 151A 2.029419 152A 2.041848 153A 2.062079 154A 2.099144 155A 2.119394 156A 2.133290 157A 2.153786 158A 2.182966 159A 2.204611 160A 2.228679 161A 2.252725 162A 2.276781 163A 2.313143 164A 2.338436 165A 2.369473 166A 2.398549 167A 2.408024 168A 2.429827 169A 2.432619 170A 2.481277 171A 2.597307 172A 2.633715 173A 2.655970 174A 2.685069 175A 2.703932 176A 2.721310 177A 2.763568 178A 2.818866 179A 2.861717 180A 2.913523 181A 2.989053 182A 3.014463 183A 3.159623 184A 3.203612 185A 3.215305 186A 3.380957 187A 3.401431 188A 3.485175 189A 3.616167 190A 3.622406 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62775913472535 => Energetics <= Nuclear Repulsion Energy = 492.3624132822978936 One-Electron Energy = -1649.0851524725576382 Two-Electron Energy = 716.5147237752412366 DFT Exchange-Correlation Energy = -54.4197437197068510 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6277591347253519 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 : 1.0450124 -4.0243639 -2.9793515 Dipole Y : -0.0665592 -0.0883195 -0.1548787 Dipole Z : 0.2752833 -0.3047750 -0.0294917 Magnitude : 2.9835202 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:23:15 2023 Module time: user time = 44.59 seconds = 0.74 minutes system time = 0.22 seconds = 0.00 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 666.18 seconds = 11.10 minutes system time = 4.20 seconds = 0.07 minutes total time = 677 seconds = 11.28 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:23:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.733784813291 -2.065780026642 -0.133176093196 1.007825032230 H -3.910293984416 -2.159042713947 -0.318263367312 1.007825032230 H -0.141821599698 -1.129610422983 -0.017705158619 1.007825032230 C -4.271257619745 -1.144009703855 -0.151208457437 12.000000000000 C -1.971245473113 -0.074057981174 0.024260047938 12.000000000000 H -3.927001071786 0.903598162151 0.173514052404 1.007825032230 N -1.369324261322 1.100403256917 0.105069731014 14.003074004430 H -1.930187329940 1.933829408253 0.189328407293 1.007825032230 H -0.274264121788 1.158575679689 0.083073017094 1.007825032230 C -3.465911170061 -0.085150474557 0.021932511633 12.000000000000 N -1.250336320606 -1.180949880541 -0.049913684179 14.003074004430 H -5.359557448215 -1.005847402973 -0.134588932198 1.007825032230 H 3.762915901776 2.126821928696 -0.221761186071 1.007825032230 O 1.313175250258 1.172036508761 0.020529384712 15.994914619570 C 4.206611285262 1.150651064837 -0.099883221480 12.000000000000 C 1.917881245750 0.065950119664 0.036730939788 12.000000000000 H 3.903747712062 -0.932981932459 0.152767931303 1.007825032230 O 1.360073418324 -1.078079096442 0.048760666870 15.994914619570 C 3.440029350821 0.063345653965 0.038767419186 12.000000000000 H 5.295634095832 1.075495638854 -0.098476820646 1.007825032230 Nuclear repulsion = 492.362413282297894 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422081 Total Blocks = 3123 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000199375751 0.000234618234 -0.000685097874 2 -0.001602492603 0.001815147264 0.000203364219 3 -0.001723306737 0.001864880567 -0.000017710199 4 -0.000640134171 -0.007178473012 -0.001026304294 5 0.005419195310 0.006621932641 0.000518760009 6 -0.002499104959 0.003831349871 0.000636114276 7 -0.013520137662 0.000893824230 -0.000360528082 8 0.002144945382 -0.002505598078 0.000211326231 9 0.002720468660 -0.000329224013 0.000208273385 10 0.000534065624 -0.001614256448 -0.000250096983 11 -0.000032272609 -0.005107435011 0.000526292223 12 -0.003542506662 0.001401871497 0.000178196636 13 0.004875777908 -0.008785119961 0.000648166968 14 0.005085779887 -0.006572372453 -0.000029504991 15 0.000898568374 0.008800333688 -0.001123322080 16 -0.003967402198 0.003884057859 0.000236213677 17 0.004329721111 -0.005243577986 0.000853243241 18 -0.000043798983 0.000146403024 0.000077624369 19 0.002969391068 0.007991125041 -0.000889238828 20 -0.001194904791 -0.000209977343 0.000136191178 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:23:30 2023 Module time: user time = 14.68 seconds = 0.24 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 680.86 seconds = 11.35 minutes system time = 4.32 seconds = 0.07 minutes total time = 692 seconds = 11.53 minutes ----------------------------------------- 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 1.000000 1.007825 -3.27637846 -3.90375849 -0.25166634 1.000000 1.007825 -7.38938470 -4.07999942 -0.60143060 1.000000 1.007825 -0.26800398 -2.13465433 -0.03345790 6.000000 12.000000 -8.07150711 -2.16186503 -0.28574257 6.000000 12.000000 -3.72511407 -0.13994930 0.04584485 1.000000 1.007825 -7.42095652 1.70755305 0.32789404 7.000000 14.003074 -2.58764783 2.07946078 0.19855302 1.000000 1.007825 -3.64752542 3.65440795 0.35777884 1.000000 1.007825 -0.51828408 2.18939073 0.15698525 6.000000 12.000000 -6.54962289 -0.16091108 0.04144644 7.000000 14.003074 -2.36279321 -2.23167184 -0.09432319 1.000000 1.007825 -10.12809573 -1.90077612 -0.25433622 1.000000 1.007825 7.11088049 4.01911096 -0.41906791 8.000000 15.994915 2.48154158 2.21482801 0.03879491 6.000000 12.000000 7.94934325 2.17441538 -0.18875193 6.000000 12.000000 3.62427030 0.12462766 0.06941142 1.000000 1.007825 7.37701404 -1.76308033 0.28868955 8.000000 15.994915 2.57016627 -2.03727423 0.09214431 6.000000 12.000000 6.50071334 0.11970594 0.07325980 1.000000 1.007825 10.00729810 2.03239221 -0.18609422 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.276378 -1.733785 Y(1) = -3.903758 -2.065780 Z(1) = -0.251666 -0.133176 X(2) = -7.389385 -3.910294 Y(2) = -4.079999 -2.159043 Z(2) = -0.601431 -0.318263 X(3) = -0.268004 -0.141822 Y(3) = -2.134654 -1.129610 Z(3) = -0.033458 -0.017705 X(4) = -8.071507 -4.271258 Y(4) = -2.161865 -1.144010 Z(4) = -0.285743 -0.151208 X(5) = -3.725114 -1.971245 Y(5) = -0.139949 -0.074058 Z(5) = 0.045845 0.024260 X(6) = -7.420957 -3.927001 Y(6) = 1.707553 0.903598 Z(6) = 0.327894 0.173514 X(7) = -2.587648 -1.369324 Y(7) = 2.079461 1.100403 Z(7) = 0.198553 0.105070 X(8) = -3.647525 -1.930187 Y(8) = 3.654408 1.933829 Z(8) = 0.357779 0.189328 X(9) = -0.518284 -0.274264 Y(9) = 2.189391 1.158576 Z(9) = 0.156985 0.083073 X(10) = -6.549623 -3.465911 Y(10) = -0.160911 -0.085150 Z(10) = 0.041446 0.021933 X(11) = -2.362793 -1.250336 Y(11) = -2.231672 -1.180950 Z(11) = -0.094323 -0.049914 X(12) = -10.128096 -5.359557 Y(12) = -1.900776 -1.005847 Z(12) = -0.254336 -0.134589 X(13) = 7.110880 3.762916 Y(13) = 4.019111 2.126822 Z(13) = -0.419068 -0.221761 X(14) = 2.481542 1.313175 Y(14) = 2.214828 1.172037 Z(14) = 0.038795 0.020529 X(15) = 7.949343 4.206611 Y(15) = 2.174415 1.150651 Z(15) = -0.188752 -0.099883 X(16) = 3.624270 1.917881 Y(16) = 0.124628 0.065950 Z(16) = 0.069411 0.036731 X(17) = 7.377014 3.903748 Y(17) = -1.763080 -0.932982 Z(17) = 0.288690 0.152768 X(18) = 2.570166 1.360073 Y(18) = -2.037274 -1.078079 Z(18) = 0.092144 0.048761 X(19) = 6.500713 3.440029 Y(19) = 0.119706 0.063346 Z(19) = 0.073260 0.038767 X(20) = 10.007298 5.295634 Y(20) = 2.032392 1.075496 Z(20) = -0.186094 -0.098477 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73378 0.00164 0.00680 -1.72699 Y(1) -2.06578 -0.00193 0.00131 -2.06447 Z(1) -0.13318 0.00564 0.00531 -0.12787 X(2) -3.91029 0.01320 0.00928 -3.90101 Y(2) -2.15904 -0.01495 0.00297 -2.15608 Z(2) -0.31826 -0.00168 0.00160 -0.31666 X(3) -0.14182 0.01420 0.01058 -0.13124 Y(3) -1.12961 -0.01536 -0.00746 -1.13707 Z(3) -0.01771 0.00015 -0.00142 -0.01913 X(4) -4.27126 0.00527 0.01117 -4.26009 Y(4) -1.14401 0.05914 0.00854 -1.13547 Z(4) -0.15121 0.00846 0.00160 -0.14961 X(5) -1.97125 -0.04465 -0.00677 -1.97801 Y(5) -0.07406 -0.05456 -0.00379 -0.07785 Z(5) 0.02426 -0.00427 -0.00036 0.02390 X(6) -3.92700 0.02059 0.01386 -3.91314 Y(6) 0.90360 -0.03157 -0.00669 0.89691 Z(6) 0.17351 -0.00524 -0.00095 0.17256 X(7) -1.36932 0.11139 0.01031 -1.35901 Y(7) 1.10040 -0.00736 -0.00520 1.09521 Z(7) 0.10507 0.00297 0.00313 0.10820 X(8) -1.93019 -0.01767 0.00798 -1.92221 Y(8) 1.93383 0.02064 -0.00270 1.93113 Z(8) 0.18933 -0.00174 -0.00277 0.18656 X(9) -0.27426 -0.02241 0.01179 -0.26248 Y(9) 1.15858 0.00271 0.00444 1.16302 Z(9) 0.08307 -0.00172 0.00060 0.08367 X(10) -3.46591 -0.00440 0.01043 -3.45548 Y(10) -0.08515 0.01330 -0.00076 -0.08592 Z(10) 0.02193 0.00206 -0.00001 0.02192 X(11) -1.25034 0.00027 0.00271 -1.24762 Y(11) -1.18095 0.04208 0.00179 -1.17916 Z(11) -0.04991 -0.00434 -0.00430 -0.05421 X(12) -5.35956 0.02919 0.01539 -5.34416 Y(12) -1.00585 -0.01155 -0.00068 -1.00653 Z(12) -0.13459 -0.00147 0.00006 -0.13453 X(13) 3.76292 -0.04017 -0.00932 3.75360 Y(13) 2.12682 0.07238 0.00412 2.13094 Z(13) -0.22176 -0.00534 0.00223 -0.21954 X(14) 1.31318 -0.04190 -0.00483 1.30835 Y(14) 1.17204 0.05415 -0.00277 1.16926 Z(14) 0.02053 0.00024 -0.00005 0.02048 X(15) 4.20661 -0.00740 -0.00690 4.19971 Y(15) 1.15065 -0.07250 -0.00576 1.14489 Z(15) -0.09988 0.00925 0.00137 -0.09851 X(16) 1.91788 0.03269 -0.00970 1.90818 Y(16) 0.06595 -0.03200 0.00251 0.06846 Z(16) 0.03673 -0.00195 -0.00000 0.03673 X(17) 3.90375 -0.03567 -0.01373 3.89002 Y(17) -0.93298 0.04320 0.00025 -0.93273 Z(17) 0.15277 -0.00703 -0.00117 0.15160 X(18) 1.36007 0.00036 -0.00340 1.35667 Y(18) -1.07808 -0.00121 0.00511 -1.07297 Z(18) 0.04876 -0.00064 -0.00074 0.04802 X(19) 3.44003 -0.02446 -0.01298 3.42705 Y(19) 0.06335 -0.06584 -0.00710 0.05624 Z(19) 0.03877 0.00733 0.00081 0.03958 X(20) 5.29563 0.00984 -0.00827 5.28736 Y(20) 1.07550 0.00173 -0.00487 1.07063 Z(20) -0.09848 -0.00112 -0.00040 -0.09887 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 11 -494.62775913 -6.17e-04 1.35e-02 3.67e-03 o 2.91e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7269867172 -2.0644730739 -0.1278678958 H -3.9010113107 -2.1560772134 -0.3166606712 H -0.1312387224 -1.1370654523 -0.0191288604 C -4.2600922473 -1.1354708340 -0.1496051947 C -1.9780128512 -0.0778455759 0.0238967507 H -3.9131409615 0.8969094107 0.1725643228 N -1.3590107273 1.0952056250 0.1082029761 H -1.9222061038 1.9311284212 0.1865607078 H -0.2624754703 1.1630170219 0.0836709704 C -3.4554762023 -0.0859153949 0.0219180760 N -1.2476215115 -1.1791581275 -0.0542099007 H -5.3441629018 -1.0065295850 -0.1345323989 H 3.7535957602 2.1309425724 -0.2195357766 O 1.3083460650 1.1692633371 0.0204825130 C 4.1997088152 1.1448912489 -0.0985097821 C 1.9081772498 0.0684570963 0.0367300810 H 3.8900170643 -0.9327328493 0.1516008409 O 1.3566708028 -1.0729717929 0.0480183510 C 3.4270530410 0.0562438489 0.0395802340 H 5.2873628977 1.0706259097 -0.0988749396 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.726412971353 -2.063796216112 -0.127974400165 H -3.900437564878 -2.155400355643 -0.316767175601 H -0.130664976568 -1.136388594558 -0.019235364742 C -4.259518501424 -1.134793976273 -0.149711699066 C -1.977439105351 -0.077168718194 0.023790246368 H -3.912567215600 0.897586268480 0.172457818475 N -1.358436981436 1.095882482717 0.108096471753 H -1.921632357885 1.931805278969 0.186454203451 H -0.261901724462 1.163693879691 0.083564466057 C -3.454902456441 -0.085238537127 0.021811571600 N -1.247047765583 -1.178481269803 -0.054316405043 H -5.343589155912 -1.005852727261 -0.134638903276 H 3.754169506085 2.131619430160 -0.219642280978 O 1.308919810894 1.169940194852 0.020376008663 C 4.200282561064 1.145568106684 -0.098616286494 C 1.908750995663 0.069133954020 0.036623576588 H 3.890590810187 -0.932055991583 0.151494336523 O 1.357244548627 -1.072294935131 0.047911846629 C 3.427626786893 0.056920706683 0.039473729635 H 5.287936643601 1.071302767482 -0.098981444020 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:23:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.726412971353 -2.063796216112 -0.127974400165 1.007825032230 H -3.900437564878 -2.155400355643 -0.316767175601 1.007825032230 H -0.130664976568 -1.136388594558 -0.019235364742 1.007825032230 C -4.259518501424 -1.134793976273 -0.149711699066 12.000000000000 C -1.977439105351 -0.077168718194 0.023790246368 12.000000000000 H -3.912567215600 0.897586268480 0.172457818475 1.007825032230 N -1.358436981436 1.095882482717 0.108096471753 14.003074004430 H -1.921632357885 1.931805278969 0.186454203451 1.007825032230 H -0.261901724462 1.163693879691 0.083564466057 1.007825032230 C -3.454902456441 -0.085238537127 0.021811571600 12.000000000000 N -1.247047765583 -1.178481269803 -0.054316405043 14.003074004430 H -5.343589155912 -1.005852727261 -0.134638903276 1.007825032230 H 3.754169506085 2.131619430160 -0.219642280978 1.007825032230 O 1.308919810894 1.169940194852 0.020376008663 15.994914619570 C 4.200282561064 1.145568106684 -0.098616286494 12.000000000000 C 1.908750995663 0.069133954020 0.036623576588 12.000000000000 H 3.890590810187 -0.932055991583 0.151494336523 1.007825032230 O 1.357244548627 -1.072294935131 0.047911846629 15.994914619570 C 3.427626786893 0.056920706683 0.039473729635 12.000000000000 H 5.287936643601 1.071302767482 -0.098981444020 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15369 B = 0.01595 C = 0.01447 [cm^-1] Rotational constants: A = 4607.59030 B = 478.23184 C = 433.90225 [MHz] Nuclear repulsion = 493.586141687748125 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422026 Total Blocks = 3117 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.217 GiB; user supplied 47.533 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48674 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.1939 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.361 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8801531416E-03. Reciprocal condition number of the overlap matrix is 3.5954924812E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.64305975085472 -4.94643e+02 3.23944e-04 @DF-RKS iter 1: -494.62778983384800 1.52699e-02 1.44847e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62717783185201 6.12002e-04 2.41227e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62818125512439 -1.00342e-03 2.67209e-05 DIIS @DF-RKS iter 4: -494.62819228891004 -1.10338e-05 9.22751e-06 DIIS @DF-RKS iter 5: -494.62819366819025 -1.37928e-06 3.19443e-06 DIIS @DF-RKS iter 6: -494.62819381845412 -1.50264e-07 7.21628e-07 DIIS @DF-RKS iter 7: -494.62819382419531 -5.74119e-09 4.13844e-07 DIIS @DF-RKS iter 8: -494.62819382665396 -2.45865e-09 9.64832e-08 DIIS @DF-RKS iter 9: -494.62819382676435 -1.10390e-10 4.71702e-08 DIIS @DF-RKS iter 10: -494.62819382680084 -3.64935e-11 1.15711e-08 DIIS @DF-RKS iter 11: -494.62819382680175 -9.09495e-13 3.41818e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999693385 ; deviation = -3.066e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.071060 2A -19.070854 3A -14.364245 4A -14.356572 5A -10.315108 6A -10.257635 7A -10.245000 8A -10.243207 9A -10.166594 10A -10.164094 11A -1.018090 12A -0.991342 13A -0.927793 14A -0.890876 15A -0.821950 16A -0.741850 17A -0.682185 18A -0.618749 19A -0.592282 20A -0.561313 21A -0.546457 22A -0.502590 23A -0.490889 24A -0.480355 25A -0.449972 26A -0.433367 27A -0.431887 28A -0.412205 29A -0.404856 30A -0.382072 31A -0.378183 32A -0.342523 33A -0.316714 34A -0.279562 35A -0.245371 36A -0.237150 37A -0.235571 38A -0.225680 Virtual: 39A -0.078865 40A 0.001400 41A 0.028174 42A 0.039814 43A 0.053569 44A 0.071532 45A 0.109124 46A 0.123227 47A 0.136169 48A 0.137100 49A 0.139482 50A 0.170346 51A 0.206940 52A 0.214847 53A 0.240799 54A 0.273703 55A 0.300992 56A 0.320088 57A 0.333594 58A 0.348668 59A 0.375504 60A 0.389277 61A 0.411351 62A 0.425754 63A 0.444495 64A 0.452670 65A 0.472815 66A 0.477329 67A 0.492743 68A 0.494198 69A 0.507195 70A 0.509920 71A 0.523413 72A 0.545222 73A 0.548694 74A 0.572671 75A 0.599305 76A 0.614900 77A 0.616447 78A 0.634919 79A 0.649897 80A 0.655431 81A 0.670141 82A 0.683576 83A 0.718942 84A 0.720935 85A 0.735554 86A 0.741775 87A 0.763929 88A 0.780073 89A 0.787044 90A 0.834319 91A 0.860040 92A 0.878665 93A 0.920354 94A 0.924926 95A 0.938126 96A 0.950261 97A 0.965190 98A 0.974623 99A 0.985497 100A 1.007148 101A 1.019887 102A 1.026391 103A 1.042046 104A 1.061446 105A 1.073422 106A 1.082584 107A 1.102947 108A 1.119122 109A 1.160497 110A 1.184752 111A 1.222482 112A 1.247844 113A 1.294511 114A 1.320032 115A 1.326763 116A 1.343676 117A 1.401262 118A 1.424618 119A 1.435361 120A 1.444976 121A 1.460135 122A 1.471452 123A 1.493217 124A 1.510750 125A 1.519238 126A 1.528854 127A 1.544316 128A 1.572978 129A 1.575368 130A 1.613017 131A 1.622767 132A 1.630460 133A 1.652898 134A 1.660810 135A 1.673735 136A 1.675059 137A 1.705073 138A 1.717329 139A 1.727539 140A 1.734252 141A 1.754305 142A 1.836830 143A 1.853131 144A 1.875259 145A 1.886802 146A 1.892413 147A 1.925741 148A 1.961277 149A 1.968682 150A 1.972556 151A 2.029039 152A 2.043046 153A 2.060811 154A 2.102148 155A 2.122346 156A 2.137577 157A 2.156784 158A 2.182058 159A 2.204020 160A 2.239869 161A 2.253211 162A 2.273396 163A 2.318079 164A 2.334909 165A 2.378845 166A 2.402555 167A 2.407833 168A 2.431775 169A 2.435755 170A 2.486718 171A 2.594418 172A 2.635502 173A 2.659832 174A 2.685575 175A 2.695305 176A 2.723432 177A 2.767413 178A 2.833786 179A 2.858792 180A 2.916220 181A 2.992469 182A 3.025139 183A 3.160258 184A 3.211639 185A 3.223001 186A 3.393868 187A 3.410826 188A 3.500294 189A 3.628791 190A 3.640679 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62819382680175 => Energetics <= Nuclear Repulsion Energy = 493.5861416877481247 One-Electron Energy = -1651.5194592342891156 Two-Electron Energy = 717.7394419307622684 DFT Exchange-Correlation Energy = -54.4343182110229549 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6281938268017484 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 : 1.0340889 -3.9774685 -2.9433796 Dipole Y : -0.0741759 -0.0906813 -0.1648572 Dipole Z : 0.2753919 -0.3028827 -0.0274907 Magnitude : 2.9481209 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:24:15 2023 Module time: user time = 44.54 seconds = 0.74 minutes system time = 0.27 seconds = 0.00 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 725.55 seconds = 12.09 minutes system time = 4.59 seconds = 0.08 minutes total time = 737 seconds = 12.28 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:24:15 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.726412971353 -2.063796216112 -0.127974400165 1.007825032230 H -3.900437564878 -2.155400355643 -0.316767175601 1.007825032230 H -0.130664976568 -1.136388594558 -0.019235364742 1.007825032230 C -4.259518501424 -1.134793976273 -0.149711699066 12.000000000000 C -1.977439105351 -0.077168718194 0.023790246368 12.000000000000 H -3.912567215600 0.897586268480 0.172457818475 1.007825032230 N -1.358436981436 1.095882482717 0.108096471753 14.003074004430 H -1.921632357885 1.931805278969 0.186454203451 1.007825032230 H -0.261901724462 1.163693879691 0.083564466057 1.007825032230 C -3.454902456441 -0.085238537127 0.021811571600 12.000000000000 N -1.247047765583 -1.178481269803 -0.054316405043 14.003074004430 H -5.343589155912 -1.005852727261 -0.134638903276 1.007825032230 H 3.754169506085 2.131619430160 -0.219642280978 1.007825032230 O 1.308919810894 1.169940194852 0.020376008663 15.994914619570 C 4.200282561064 1.145568106684 -0.098616286494 12.000000000000 C 1.908750995663 0.069133954020 0.036623576588 12.000000000000 H 3.890590810187 -0.932055991583 0.151494336523 1.007825032230 O 1.357244548627 -1.072294935131 0.047911846629 15.994914619570 C 3.427626786893 0.056920706683 0.039473729635 12.000000000000 H 5.287936643601 1.071302767482 -0.098981444020 1.007825032230 Nuclear repulsion = 493.586141687748125 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 422026 Total Blocks = 3117 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001126474181 0.002377413643 -0.000368375326 2 -0.001026364172 -0.000968137544 -0.000203593222 3 0.000306626256 -0.000538904767 -0.000042777919 4 0.000794925991 0.005126736878 0.000914393804 5 -0.013029884827 0.001935393609 0.000222877067 6 -0.000664096730 -0.000439174736 -0.000014288542 7 -0.005301068554 0.000250894916 -0.000300126980 8 0.000667009288 -0.000944111773 0.000319690535 9 0.003545221419 0.002083420010 0.000278596444 10 0.002301413500 -0.005803267986 -0.000955453904 11 -0.000334520646 -0.003387575231 0.000306470237 12 -0.000067912902 0.000035267041 -0.000031974246 13 0.002083551187 -0.002416548968 -0.000109235785 14 0.008356092691 -0.014550739242 0.000100289861 15 0.007480828020 0.006077403805 -0.000800987745 16 -0.010576247733 0.006509491009 0.000099795769 17 0.002994287341 -0.000970548029 0.000395768553 18 0.004421699414 0.007253737280 0.000004844894 19 -0.000952114513 -0.001823155850 0.000164268956 20 -0.002114390255 0.000125298366 0.000072335809 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:24:30 2023 Module time: user time = 14.67 seconds = 0.24 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 740.23 seconds = 12.34 minutes system time = 4.71 seconds = 0.08 minutes total time = 752 seconds = 12.53 minutes ----------------------------------------- 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 1.000000 1.007825 -3.26244770 -3.90000963 -0.24183657 1.000000 1.007825 -7.37075877 -4.07311636 -0.59860321 1.000000 1.007825 -0.24692102 -2.14746322 -0.03634957 6.000000 12.000000 -8.04932339 -2.14444982 -0.28291411 6.000000 12.000000 -3.73681834 -0.14582774 0.04495705 1.000000 1.007825 -7.39368048 1.69619222 0.32589805 7.000000 14.003074 -2.56707385 2.07091776 0.20427273 1.000000 1.007825 -3.63135887 3.65058290 0.35234738 1.000000 1.007825 -0.49492253 2.19906273 0.15791395 6.000000 12.000000 -6.52881943 -0.16107749 0.04121790 7.000000 14.003074 -2.35657874 -2.22700684 -0.10264313 1.000000 1.007825 -10.09792003 -1.90078618 -0.25443065 1.000000 1.007825 7.09435220 4.02817693 -0.41506376 8.000000 15.994915 2.47349996 2.21086655 0.03850508 6.000000 12.000000 7.93738369 2.16480998 -0.18635777 6.000000 12.000000 3.60701662 0.13064424 0.06920853 1.000000 1.007825 7.35215110 -1.76133056 0.28628281 8.000000 15.994915 2.56482048 -2.02634375 0.09054027 6.000000 12.000000 6.47727589 0.10756455 0.07459454 1.000000 1.007825 9.99275203 2.02446883 -0.18704782 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.262448 -1.726413 Y(1) = -3.900010 -2.063796 Z(1) = -0.241837 -0.127974 X(2) = -7.370759 -3.900438 Y(2) = -4.073116 -2.155400 Z(2) = -0.598603 -0.316767 X(3) = -0.246921 -0.130665 Y(3) = -2.147463 -1.136389 Z(3) = -0.036350 -0.019235 X(4) = -8.049323 -4.259519 Y(4) = -2.144450 -1.134794 Z(4) = -0.282914 -0.149712 X(5) = -3.736818 -1.977439 Y(5) = -0.145828 -0.077169 Z(5) = 0.044957 0.023790 X(6) = -7.393680 -3.912567 Y(6) = 1.696192 0.897586 Z(6) = 0.325898 0.172458 X(7) = -2.567074 -1.358437 Y(7) = 2.070918 1.095882 Z(7) = 0.204273 0.108096 X(8) = -3.631359 -1.921632 Y(8) = 3.650583 1.931805 Z(8) = 0.352347 0.186454 X(9) = -0.494923 -0.261902 Y(9) = 2.199063 1.163694 Z(9) = 0.157914 0.083564 X(10) = -6.528819 -3.454902 Y(10) = -0.161077 -0.085239 Z(10) = 0.041218 0.021812 X(11) = -2.356579 -1.247048 Y(11) = -2.227007 -1.178481 Z(11) = -0.102643 -0.054316 X(12) = -10.097920 -5.343589 Y(12) = -1.900786 -1.005853 Z(12) = -0.254431 -0.134639 X(13) = 7.094352 3.754170 Y(13) = 4.028177 2.131619 Z(13) = -0.415064 -0.219642 X(14) = 2.473500 1.308920 Y(14) = 2.210867 1.169940 Z(14) = 0.038505 0.020376 X(15) = 7.937384 4.200283 Y(15) = 2.164810 1.145568 Z(15) = -0.186358 -0.098616 X(16) = 3.607017 1.908751 Y(16) = 0.130644 0.069134 Z(16) = 0.069209 0.036624 X(17) = 7.352151 3.890591 Y(17) = -1.761331 -0.932056 Z(17) = 0.286283 0.151494 X(18) = 2.564820 1.357245 Y(18) = -2.026344 -1.072295 Z(18) = 0.090540 0.047912 X(19) = 6.477276 3.427627 Y(19) = 0.107565 0.056921 Z(19) = 0.074595 0.039474 X(20) = 9.992752 5.287937 Y(20) = 2.024469 1.071303 Z(20) = -0.187048 -0.098981 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72641 -0.00928 0.00612 -1.72029 Y(1) -2.06380 -0.01959 0.00161 -2.06219 Z(1) -0.12797 0.00303 0.00556 -0.12241 X(2) -3.90044 0.00846 0.00980 -3.89064 Y(2) -2.15540 0.00798 0.00466 -2.15074 Z(2) -0.31677 0.00168 0.00157 -0.31519 X(3) -0.13066 -0.00253 0.00952 -0.12115 Y(3) -1.13639 0.00444 -0.00260 -1.13898 Z(3) -0.01924 0.00035 -0.00203 -0.02127 X(4) -4.25952 -0.00655 0.00796 -4.25156 Y(4) -1.13479 -0.04224 -0.00168 -1.13647 Z(4) -0.14971 -0.00753 -0.00043 -0.15014 X(5) -1.97744 0.10735 0.01397 -1.96347 Y(5) -0.07717 -0.01595 0.00297 -0.07420 Z(5) 0.02379 -0.00184 -0.00018 0.02361 X(6) -3.91257 0.00547 0.01307 -3.89950 Y(6) 0.89759 0.00362 -0.00068 0.89690 Z(6) 0.17246 0.00012 -0.00040 0.17206 X(7) -1.35844 0.04367 0.01006 -1.34838 Y(7) 1.09588 -0.00207 -0.00537 1.09051 Z(7) 0.10810 0.00247 0.00257 0.11067 X(8) -1.92163 -0.00550 0.00599 -1.91564 Y(8) 1.93181 0.00778 -0.00140 1.93041 Z(8) 0.18645 -0.00263 -0.00320 0.18326 X(9) -0.26190 -0.02921 0.00890 -0.25300 Y(9) 1.16369 -0.01716 -0.00032 1.16338 Z(9) 0.08356 -0.00230 0.00046 0.08402 X(10) -3.45490 -0.01896 0.00994 -3.44497 Y(10) -0.08524 0.04781 0.00432 -0.08092 Z(10) 0.02181 0.00787 0.00079 0.02260 X(11) -1.24705 0.00276 0.00031 -1.24674 Y(11) -1.17848 0.02791 -0.00259 -1.18107 Z(11) -0.05432 -0.00252 -0.00483 -0.05915 X(12) -5.34359 0.00056 0.01544 -5.32815 Y(12) -1.00585 -0.00029 0.00065 -1.00520 Z(12) -0.13464 0.00026 -0.00000 -0.13464 X(13) 3.75417 -0.01717 -0.01137 3.74280 Y(13) 2.13162 0.01991 0.00614 2.13776 Z(13) -0.21964 0.00090 0.00215 -0.21749 X(14) 1.30892 -0.06884 -0.00689 1.30203 Y(14) 1.16994 0.11988 0.00433 1.17427 Z(14) 0.02038 -0.00083 -0.00069 0.01968 X(15) 4.20028 -0.06163 -0.01194 4.18834 Y(15) 1.14557 -0.05007 -0.00910 1.13646 Z(15) -0.09862 0.00660 0.00170 -0.09692 X(16) 1.90875 0.08713 -0.00588 1.90287 Y(16) 0.06913 -0.05363 0.00426 0.07340 Z(16) 0.03662 -0.00082 -0.00034 0.03628 X(17) 3.89059 -0.02467 -0.01427 3.87632 Y(17) -0.93206 0.00800 -0.00269 -0.93475 Z(17) 0.15149 -0.00326 -0.00126 0.15023 X(18) 1.35724 -0.03643 -0.00603 1.35121 Y(18) -1.07229 -0.05976 -0.00164 -1.07394 Z(18) 0.04791 -0.00004 -0.00049 0.04742 X(19) 3.42763 0.00784 -0.01507 3.41256 Y(19) 0.05692 0.01502 -0.00088 0.05604 Z(19) 0.03947 -0.00135 0.00014 0.03961 X(20) 5.28794 0.01742 -0.00746 5.28047 Y(20) 1.07130 -0.00103 -0.00449 1.06682 Z(20) -0.09898 -0.00060 -0.00062 -0.09960 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 12 -494.62819383 -4.35e-04 1.46e-02 3.96e-03 o 2.92e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7202936826 -2.0621911059 -0.1224140871 H -3.8906378633 -2.1507362633 -0.3151924399 H -0.1211462013 -1.1389848564 -0.0212697197 C -4.2515583740 -1.1364691403 -0.1501399443 C -1.9634729618 -0.0742006968 0.0236143127 H -3.8994987450 0.8969042172 0.1720577037 N -1.3483769030 1.0905135494 0.1106668671 H -1.9156399334 1.9304090136 0.1832582535 H -0.2530017366 1.1633750458 0.0840247022 C -3.4449669818 -0.0809164435 0.0226029477 N -1.2467366791 -1.1810721604 -0.0591510559 H -5.3281480878 -1.0052002023 -0.1346403535 H 3.7428006940 2.1377612348 -0.2174881810 O 1.3020298354 1.1742695082 0.0196819683 C 4.1883392783 1.1364644980 -0.0969162652 C 1.9028663269 0.0733982597 0.0362786276 H 3.8763162226 -0.9347505521 0.1502304211 O 1.3512141033 -1.0739350131 0.0474245093 C 3.4125608850 0.0560413633 0.0396122197 H 5.2804732494 1.0668162975 -0.0995978271 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.720027585093 -2.061706878615 -0.122215748958 H -3.890371765780 -2.150252036095 -0.314994101743 H -0.120880103790 -1.138500629120 -0.021071381610 C -4.251292276517 -1.135984913070 -0.149941606199 C -1.963206864266 -0.073716469532 0.023812650852 H -3.899232647523 0.897388444428 0.172256041826 N -1.348110805482 1.090997776628 0.110865205250 H -1.915373835836 1.930893240790 0.183456591587 H -0.252735639108 1.163859273003 0.084223040366 C -3.444700884316 -0.080432216262 0.022801285855 N -1.246470581594 -1.180587933194 -0.058952717832 H -5.327881990306 -1.004715975106 -0.134442015391 H 3.743066791508 2.138245462012 -0.217289842922 O 1.302295932885 1.174753735418 0.019880306405 C 4.188605375802 1.136948725283 -0.096717927037 C 1.903132424451 0.073882486927 0.036476965735 H 3.876582320152 -0.934266324828 0.150428759214 O 1.351480200792 -1.073450785847 0.047622847394 C 3.412826982504 0.056525590582 0.039810557796 H 5.280739346937 1.067300524784 -0.099399488994 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:24:30 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.720027585093 -2.061706878615 -0.122215748958 1.007825032230 H -3.890371765780 -2.150252036095 -0.314994101743 1.007825032230 H -0.120880103790 -1.138500629120 -0.021071381610 1.007825032230 C -4.251292276517 -1.135984913070 -0.149941606199 12.000000000000 C -1.963206864266 -0.073716469532 0.023812650852 12.000000000000 H -3.899232647523 0.897388444428 0.172256041826 1.007825032230 N -1.348110805482 1.090997776628 0.110865205250 14.003074004430 H -1.915373835836 1.930893240790 0.183456591587 1.007825032230 H -0.252735639108 1.163859273003 0.084223040366 1.007825032230 C -3.444700884316 -0.080432216262 0.022801285855 12.000000000000 N -1.246470581594 -1.180587933194 -0.058952717832 14.003074004430 H -5.327881990306 -1.004715975106 -0.134442015391 1.007825032230 H 3.743066791508 2.138245462012 -0.217289842922 1.007825032230 O 1.302295932885 1.174753735418 0.019880306405 15.994914619570 C 4.188605375802 1.136948725283 -0.096717927037 12.000000000000 C 1.903132424451 0.073882486927 0.036476965735 12.000000000000 H 3.876582320152 -0.934266324828 0.150428759214 1.007825032230 O 1.351480200792 -1.073450785847 0.047622847394 15.994914619570 C 3.412826982504 0.056525590582 0.039810557796 12.000000000000 H 5.280739346937 1.067300524784 -0.099399488994 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15375 B = 0.01605 C = 0.01456 [cm^-1] Rotational constants: A = 4609.34064 B = 481.26096 C = 436.40937 [MHz] Nuclear repulsion = 494.460823366691102 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421970 Total Blocks = 3111 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.217 GiB; user supplied 47.531 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48671 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 18.0277 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.364 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9004893272E-03. Reciprocal condition number of the overlap matrix is 3.6285583948E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63499631084341 -4.94635e+02 3.24563e-04 @DF-RKS iter 1: -494.62839850917982 6.59780e-03 6.64621e-05 DIIS @DF-RKS iter 2: -494.62823858426981 1.59925e-04 1.19297e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62847766128687 -2.39077e-04 1.62341e-05 DIIS @DF-RKS iter 4: -494.62848079250557 -3.13122e-06 7.79457e-06 DIIS @DF-RKS iter 5: -494.62848166245908 -8.69954e-07 2.44281e-06 DIIS @DF-RKS iter 6: -494.62848176175515 -9.92961e-08 3.94840e-07 DIIS @DF-RKS iter 7: -494.62848176253055 -7.75401e-10 3.19549e-07 DIIS @DF-RKS iter 8: -494.62848176424802 -1.71747e-09 4.75895e-08 DIIS @DF-RKS iter 9: -494.62848176428935 -4.13252e-11 1.53075e-08 DIIS @DF-RKS iter 10: -494.62848176429054 -1.19371e-12 4.93302e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999566160 ; deviation = -4.338e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.073374 2A -19.072872 3A -14.362937 4A -14.352861 5A -10.312394 6A -10.259655 7A -10.243272 8A -10.240994 9A -10.169046 10A -10.164784 11A -1.019123 12A -0.991410 13A -0.929245 14A -0.890536 15A -0.818926 16A -0.744609 17A -0.680500 18A -0.618804 19A -0.594015 20A -0.559670 21A -0.547074 22A -0.502102 23A -0.490751 24A -0.479875 25A -0.449290 26A -0.433271 27A -0.432172 28A -0.413948 29A -0.404000 30A -0.383378 31A -0.378811 32A -0.341405 33A -0.314318 34A -0.278352 35A -0.247471 36A -0.238971 37A -0.237403 38A -0.227901 Virtual: 39A -0.076907 40A -0.000288 41A 0.030013 42A 0.041959 43A 0.055550 44A 0.073144 45A 0.107463 46A 0.125012 47A 0.134430 48A 0.136710 49A 0.139855 50A 0.169385 51A 0.207599 52A 0.216777 53A 0.242351 54A 0.274276 55A 0.302457 56A 0.322682 57A 0.334171 58A 0.348490 59A 0.374674 60A 0.388579 61A 0.413307 62A 0.427977 63A 0.444839 64A 0.455116 65A 0.475911 66A 0.479111 67A 0.491593 68A 0.495321 69A 0.508804 70A 0.510624 71A 0.525219 72A 0.543208 73A 0.548892 74A 0.572394 75A 0.601067 76A 0.612651 77A 0.615175 78A 0.634817 79A 0.649300 80A 0.653686 81A 0.669477 82A 0.682715 83A 0.717411 84A 0.721018 85A 0.736826 86A 0.742515 87A 0.764665 88A 0.780547 89A 0.785307 90A 0.834395 91A 0.861543 92A 0.880336 93A 0.920753 94A 0.925331 95A 0.937087 96A 0.950425 97A 0.966567 98A 0.974940 99A 0.985487 100A 1.007974 101A 1.020890 102A 1.026258 103A 1.042955 104A 1.061197 105A 1.074853 106A 1.082176 107A 1.105072 108A 1.118390 109A 1.161613 110A 1.185609 111A 1.223639 112A 1.250406 113A 1.293433 114A 1.320653 115A 1.329272 116A 1.348368 117A 1.403864 118A 1.427218 119A 1.437874 120A 1.446878 121A 1.461775 122A 1.473963 123A 1.491655 124A 1.510608 125A 1.518783 126A 1.531200 127A 1.542120 128A 1.574280 129A 1.577882 130A 1.614605 131A 1.626002 132A 1.630256 133A 1.654721 134A 1.661231 135A 1.673290 136A 1.677344 137A 1.707138 138A 1.716473 139A 1.725026 140A 1.736017 141A 1.757559 142A 1.837929 143A 1.852763 144A 1.875419 145A 1.886376 146A 1.892883 147A 1.929208 148A 1.961880 149A 1.968908 150A 1.975438 151A 2.035369 152A 2.046998 153A 2.056124 154A 2.100427 155A 2.122766 156A 2.141364 157A 2.158796 158A 2.183595 159A 2.195914 160A 2.243774 161A 2.259151 162A 2.268769 163A 2.317163 164A 2.332403 165A 2.388310 166A 2.404050 167A 2.412900 168A 2.430505 169A 2.437926 170A 2.484973 171A 2.604692 172A 2.644519 173A 2.667132 174A 2.678524 175A 2.688725 176A 2.725093 177A 2.767563 178A 2.841622 179A 2.855906 180A 2.917417 181A 2.987859 182A 3.031180 183A 3.166490 184A 3.208457 185A 3.232534 186A 3.391389 187A 3.411092 188A 3.506201 189A 3.632336 190A 3.651254 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62848176429054 => Energetics <= Nuclear Repulsion Energy = 494.4608233666911019 One-Electron Energy = -1653.2592429596822967 Two-Electron Energy = 718.6095520621006472 DFT Exchange-Correlation Energy = -54.4396142333999435 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6284817642904841 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 : 1.1022210 -3.9415666 -2.8393456 Dipole Y : -0.0512932 -0.0852704 -0.1365636 Dipole Z : 0.2752074 -0.2989243 -0.0237169 Magnitude : 2.8427267 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:25:12 2023 Module time: user time = 41.67 seconds = 0.69 minutes system time = 0.22 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 782.05 seconds = 13.03 minutes system time = 4.93 seconds = 0.08 minutes total time = 794 seconds = 13.23 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:25:12 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.720027585093 -2.061706878615 -0.122215748958 1.007825032230 H -3.890371765780 -2.150252036095 -0.314994101743 1.007825032230 H -0.120880103790 -1.138500629120 -0.021071381610 1.007825032230 C -4.251292276517 -1.135984913070 -0.149941606199 12.000000000000 C -1.963206864266 -0.073716469532 0.023812650852 12.000000000000 H -3.899232647523 0.897388444428 0.172256041826 1.007825032230 N -1.348110805482 1.090997776628 0.110865205250 14.003074004430 H -1.915373835836 1.930893240790 0.183456591587 1.007825032230 H -0.252735639108 1.163859273003 0.084223040366 1.007825032230 C -3.444700884316 -0.080432216262 0.022801285855 12.000000000000 N -1.246470581594 -1.180587933194 -0.058952717832 14.003074004430 H -5.327881990306 -1.004715975106 -0.134442015391 1.007825032230 H 3.743066791508 2.138245462012 -0.217289842922 1.007825032230 O 1.302295932885 1.174753735418 0.019880306405 15.994914619570 C 4.188605375802 1.136948725283 -0.096717927037 12.000000000000 C 1.903132424451 0.073882486927 0.036476965735 12.000000000000 H 3.876582320152 -0.934266324828 0.150428759214 1.007825032230 O 1.351480200792 -1.073450785847 0.047622847394 15.994914619570 C 3.412826982504 0.056525590582 0.039810557796 12.000000000000 H 5.280739346937 1.067300524784 -0.099399488994 1.007825032230 Nuclear repulsion = 494.460823366691102 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421970 Total Blocks = 3111 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.005234086056 0.007276979901 0.000104397336 2 -0.002101731546 0.002451225765 0.000420313222 3 0.002489062536 -0.000162184983 0.000097223463 4 -0.007049630593 -0.003856046833 -0.000654864598 5 -0.002517066275 0.009707359313 0.000764886452 6 0.001355293414 -0.003923416350 -0.000584284001 7 -0.005903082805 -0.011424257696 -0.001030430662 8 -0.001893203391 0.002747609845 0.000585302220 9 0.002792031748 0.002205164064 0.000256263793 10 0.003024875925 0.002987024564 0.000560658563 11 -0.010337591464 -0.008012511389 -0.000348198599 12 0.004893348557 -0.000284487694 -0.000063957158 13 -0.001236528906 0.005705901052 -0.001037491676 14 0.007088071644 -0.012922525285 0.000104761641 15 0.005042507163 -0.007656258426 0.000875101341 16 -0.005236455200 0.010716980440 -0.000003357833 17 0.003974073615 -0.001833049881 0.000499645457 18 0.002880712302 0.002050996030 0.000046827928 19 -0.003267142881 0.003485597958 -0.000475809284 20 0.000777689186 0.000673089246 -0.000063307167 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:25:27 2023 Module time: user time = 15.19 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 797.25 seconds = 13.29 minutes system time = 5.03 seconds = 0.08 minutes total time = 809 seconds = 13.48 minutes ----------------------------------------- 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 1.000000 1.007825 -3.25038106 -3.89606135 -0.23095429 1.000000 1.007825 -7.35173716 -4.06338745 -0.59525258 1.000000 1.007825 -0.22843029 -2.15145438 -0.03981914 6.000000 12.000000 -8.03377808 -2.14670037 -0.28334857 6.000000 12.000000 -3.70992330 -0.13930394 0.04499939 1.000000 1.007825 -7.36848180 1.69581839 0.32551674 7.000000 14.003074 -2.54756021 2.06168700 0.20950487 1.000000 1.007825 -3.61953198 3.64885940 0.34668271 1.000000 1.007825 -0.47760114 2.19937527 0.15915848 6.000000 12.000000 -6.50954126 -0.15199486 0.04308819 7.000000 14.003074 -2.35548802 -2.23098786 -0.11140449 1.000000 1.007825 -10.06823779 -1.89863803 -0.25405859 1.000000 1.007825 7.07337111 4.04069831 -0.41061829 8.000000 15.994915 2.46098265 2.21996282 0.03756833 6.000000 12.000000 7.91531701 2.14852171 -0.18277039 6.000000 12.000000 3.59639906 0.13961767 0.06893148 1.000000 1.007825 7.32567889 -1.76550748 0.28426916 8.000000 15.994915 2.55392744 -2.02852799 0.08999414 6.000000 12.000000 6.44930831 0.10681789 0.07523105 1.000000 1.007825 9.97915111 2.01690569 -0.18783781 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.250381 -1.720028 Y(1) = -3.896061 -2.061707 Z(1) = -0.230954 -0.122216 X(2) = -7.351737 -3.890372 Y(2) = -4.063387 -2.150252 Z(2) = -0.595253 -0.314994 X(3) = -0.228430 -0.120880 Y(3) = -2.151454 -1.138501 Z(3) = -0.039819 -0.021071 X(4) = -8.033778 -4.251292 Y(4) = -2.146700 -1.135985 Z(4) = -0.283349 -0.149942 X(5) = -3.709923 -1.963207 Y(5) = -0.139304 -0.073716 Z(5) = 0.044999 0.023813 X(6) = -7.368482 -3.899233 Y(6) = 1.695818 0.897388 Z(6) = 0.325517 0.172256 X(7) = -2.547560 -1.348111 Y(7) = 2.061687 1.090998 Z(7) = 0.209505 0.110865 X(8) = -3.619532 -1.915374 Y(8) = 3.648859 1.930893 Z(8) = 0.346683 0.183457 X(9) = -0.477601 -0.252736 Y(9) = 2.199375 1.163859 Z(9) = 0.159158 0.084223 X(10) = -6.509541 -3.444701 Y(10) = -0.151995 -0.080432 Z(10) = 0.043088 0.022801 X(11) = -2.355488 -1.246471 Y(11) = -2.230988 -1.180588 Z(11) = -0.111404 -0.058953 X(12) = -10.068238 -5.327882 Y(12) = -1.898638 -1.004716 Z(12) = -0.254059 -0.134442 X(13) = 7.073371 3.743067 Y(13) = 4.040698 2.138245 Z(13) = -0.410618 -0.217290 X(14) = 2.460983 1.302296 Y(14) = 2.219963 1.174754 Z(14) = 0.037568 0.019880 X(15) = 7.915317 4.188605 Y(15) = 2.148522 1.136949 Z(15) = -0.182770 -0.096718 X(16) = 3.596399 1.903132 Y(16) = 0.139618 0.073882 Z(16) = 0.068931 0.036477 X(17) = 7.325679 3.876582 Y(17) = -1.765507 -0.934266 Z(17) = 0.284269 0.150429 X(18) = 2.553927 1.351480 Y(18) = -2.028528 -1.073451 Z(18) = 0.089994 0.047623 X(19) = 6.449308 3.412827 Y(19) = 0.106818 0.056526 Z(19) = 0.075231 0.039811 X(20) = 9.979151 5.280739 Y(20) = 2.016906 1.067301 Z(20) = -0.187838 -0.099399 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72003 -0.04312 0.00331 -1.71672 Y(1) -2.06171 -0.05995 -0.00217 -2.06387 Z(1) -0.12222 -0.00086 0.00572 -0.11649 X(2) -3.89037 0.01732 0.01166 -3.87871 Y(2) -2.15025 -0.02019 0.00282 -2.14743 Z(2) -0.31499 -0.00346 0.00137 -0.31363 X(3) -0.12088 -0.02051 0.00859 -0.11229 Y(3) -1.13850 0.00134 -0.00185 -1.14036 Z(3) -0.02107 -0.00080 -0.00198 -0.02305 X(4) -4.25129 0.05808 0.01322 -4.23807 Y(4) -1.13598 0.03177 0.00205 -1.13394 Z(4) -0.14994 0.00540 0.00033 -0.14961 X(5) -1.96321 0.02074 0.01309 -1.95012 Y(5) -0.07372 -0.07998 0.00032 -0.07339 Z(5) 0.02381 -0.00630 -0.00027 0.02355 X(6) -3.89923 -0.01117 0.01164 -3.88760 Y(6) 0.89739 0.03232 0.00405 0.90144 Z(6) 0.17226 0.00481 0.00043 0.17269 X(7) -1.34811 0.04863 0.01187 -1.33624 Y(7) 1.09100 0.09412 0.00217 1.09317 Z(7) 0.11087 0.00849 0.00334 0.11420 X(8) -1.91537 0.01560 0.00747 -1.90791 Y(8) 1.93089 -0.02264 -0.00281 1.92809 Z(8) 0.18346 -0.00482 -0.00336 0.18010 X(9) -0.25274 -0.02300 0.00897 -0.24377 Y(9) 1.16386 -0.01817 -0.00118 1.16268 Z(9) 0.08422 -0.00211 0.00052 0.08474 X(10) -3.44470 -0.02492 0.01019 -3.43451 Y(10) -0.08043 -0.02461 -0.00034 -0.08077 Z(10) 0.02280 -0.00462 0.00013 0.02293 X(11) -1.24647 0.08517 0.00752 -1.23895 Y(11) -1.18059 0.06601 -0.00074 -1.18133 Z(11) -0.05895 0.00287 -0.00469 -0.06364 X(12) -5.32788 -0.04031 0.01171 -5.31617 Y(12) -1.00472 0.00234 0.00140 -1.00331 Z(12) -0.13444 0.00053 0.00022 -0.13422 X(13) 3.74307 0.01019 -0.00996 3.73311 Y(13) 2.13825 -0.04701 0.00129 2.13954 Z(13) -0.21729 0.00855 0.00313 -0.21416 X(14) 1.30230 -0.05840 -0.00719 1.29511 Y(14) 1.17475 0.10647 0.00607 1.18082 Z(14) 0.01988 -0.00086 -0.00059 0.01929 X(15) 4.18861 -0.04154 -0.01180 4.17680 Y(15) 1.13695 0.06308 0.00022 1.13717 Z(15) -0.09672 -0.00721 0.00079 -0.09592 X(16) 1.90313 0.04314 -0.00778 1.89536 Y(16) 0.07388 -0.08829 0.00134 0.07523 Z(16) 0.03648 0.00003 -0.00018 0.03629 X(17) 3.87658 -0.03274 -0.01540 3.86118 Y(17) -0.93427 0.01510 -0.00309 -0.93736 Z(17) 0.15043 -0.00412 -0.00117 0.14926 X(18) 1.35148 -0.02373 -0.00590 1.34558 Y(18) -1.07345 -0.01690 0.00046 -1.07300 Z(18) 0.04762 -0.00039 -0.00034 0.04728 X(19) 3.41283 0.02692 -0.01580 3.39702 Y(19) 0.05653 -0.02872 -0.00328 0.05325 Z(19) 0.03981 0.00392 0.00067 0.04048 X(20) 5.28074 -0.00641 -0.00888 5.27186 Y(20) 1.06730 -0.00555 -0.00470 1.06260 Z(20) -0.09940 0.00052 -0.00040 -0.09980 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 13 -494.62848176 -2.88e-04 1.29e-02 4.51e-03 o 2.99e-02 1.21e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7167179456 -2.0638722438 -0.1164916149 H -3.8787144226 -2.1474310074 -0.3136254368 H -0.1122939007 -1.1403554586 -0.0230486786 C -4.2380699661 -1.1339396593 -0.1496083770 C -1.9501189220 -0.0733929304 0.0235464029 H -3.8875966146 0.9014366897 0.1726891705 N -1.3362406793 1.0931712456 0.1142044698 H -1.9079057368 1.9280880821 0.1800982154 H -0.2437671615 1.1626835759 0.0847406458 C -3.4345063736 -0.0807722572 0.0229344912 N -1.2389546352 -1.1813293046 -0.0636401835 H -5.3161679987 -1.0033122966 -0.1342226035 H 3.7331060799 2.1395391256 -0.2141575826 O 1.2951061745 1.1808191794 0.0192876216 C 4.1768026138 1.1371732052 -0.0959237577 C 1.8953550952 0.0752256522 0.0362934661 H 3.8611788535 -0.9373594026 0.1492559743 O 1.3455772459 -1.0729956542 0.0472805084 C 3.3970219851 0.0532479659 0.0404792056 H 5.2718568586 1.0626036541 -0.0997964448 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.717455620952 -2.064730260094 -0.116410279910 H -3.879452097934 -2.148289023664 -0.313544101782 H -0.113031576005 -1.141213474844 -0.022967343577 C -4.238807641380 -1.134797675620 -0.149527041940 C -1.950856597342 -0.074250946646 0.023627737962 H -3.888334289932 0.900578673457 0.172770505501 N -1.336978354630 1.092313229319 0.114285804870 H -1.908643412074 1.927230065809 0.180179550383 H -0.244504836775 1.161825559610 0.084821980878 C -3.435244048890 -0.081630273484 0.023015826219 N -1.239692310490 -1.182187320914 -0.063558848463 H -5.316905673969 -1.004170312829 -0.134141268487 H 3.732368404628 2.138681109316 -0.214076247537 O 1.294368499164 1.179961163171 0.019368956621 C 4.176064938511 1.136315188895 -0.095842422639 C 1.894617419843 0.074367635940 0.036374801109 H 3.860441178218 -0.938217418913 0.149337309365 O 1.344839570619 -1.073853670434 0.047361843442 C 3.396284309790 0.052389949607 0.040560540594 H 5.271119183308 1.061745637818 -0.099715109800 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:25:27 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.717455620952 -2.064730260094 -0.116410279910 1.007825032230 H -3.879452097934 -2.148289023664 -0.313544101782 1.007825032230 H -0.113031576005 -1.141213474844 -0.022967343577 1.007825032230 C -4.238807641380 -1.134797675620 -0.149527041940 12.000000000000 C -1.950856597342 -0.074250946646 0.023627737962 12.000000000000 H -3.888334289932 0.900578673457 0.172770505501 1.007825032230 N -1.336978354630 1.092313229319 0.114285804870 14.003074004430 H -1.908643412074 1.927230065809 0.180179550383 1.007825032230 H -0.244504836775 1.161825559610 0.084821980878 1.007825032230 C -3.435244048890 -0.081630273484 0.023015826219 12.000000000000 N -1.239692310490 -1.182187320914 -0.063558848463 14.003074004430 H -5.316905673969 -1.004170312829 -0.134141268487 1.007825032230 H 3.732368404628 2.138681109316 -0.214076247537 1.007825032230 O 1.294368499164 1.179961163171 0.019368956621 15.994914619570 C 4.176064938511 1.136315188895 -0.095842422639 12.000000000000 C 1.894617419843 0.074367635940 0.036374801109 12.000000000000 H 3.860441178218 -0.938217418913 0.149337309365 1.007825032230 O 1.344839570619 -1.073853670434 0.047361843442 15.994914619570 C 3.396284309790 0.052389949607 0.040560540594 12.000000000000 H 5.271119183308 1.061745637818 -0.099715109800 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15343 B = 0.01617 C = 0.01465 [cm^-1] Rotational constants: A = 4599.78836 B = 484.72691 C = 439.17295 [MHz] Nuclear repulsion = 495.244672202566562 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421912 Total Blocks = 3114 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.218 GiB; user supplied 47.528 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48668 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.8670 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.367 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8934398868E-03. Reciprocal condition number of the overlap matrix is 3.6117613997E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62971267734122 -4.94630e+02 1.93190e-04 @DF-RKS iter 1: -494.62892646764215 7.86210e-04 5.17008e-05 DIIS @DF-RKS iter 2: -494.62877128518392 1.55182e-04 1.12192e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62897502062913 -2.03735e-04 1.08188e-05 DIIS @DF-RKS iter 4: -494.62897630415137 -1.28352e-06 6.20703e-06 DIIS @DF-RKS iter 5: -494.62897690273337 -5.98582e-07 1.10281e-06 DIIS @DF-RKS iter 6: -494.62897692394847 -2.12151e-08 3.10301e-07 DIIS @DF-RKS iter 7: -494.62897692534187 -1.39340e-09 1.48637e-07 DIIS @DF-RKS iter 8: -494.62897692563314 -2.91266e-10 2.95927e-08 DIIS @DF-RKS iter 9: -494.62897692564570 -1.25624e-11 7.20780e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999423735 ; deviation = -5.763e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.074813 2A -19.074387 3A -14.360767 4A -14.351613 5A -10.311001 6A -10.260953 7A -10.242177 8A -10.239427 9A -10.171026 10A -10.165864 11A -1.019920 12A -0.990054 13A -0.930848 14A -0.889672 15A -0.818254 16A -0.745047 17A -0.678927 18A -0.617299 19A -0.596180 20A -0.558927 21A -0.546624 22A -0.502357 23A -0.490972 24A -0.479857 25A -0.449192 26A -0.433087 27A -0.431282 28A -0.414361 29A -0.402207 30A -0.384400 31A -0.379113 32A -0.342598 33A -0.313831 34A -0.277493 35A -0.247649 36A -0.240182 37A -0.238638 38A -0.229735 Virtual: 39A -0.075073 40A -0.002757 41A 0.030710 42A 0.042418 43A 0.056770 44A 0.074003 45A 0.106450 46A 0.126006 47A 0.133200 48A 0.135949 49A 0.140376 50A 0.169479 51A 0.209557 52A 0.219337 53A 0.243315 54A 0.275469 55A 0.303418 56A 0.324397 57A 0.332826 58A 0.348591 59A 0.373840 60A 0.387821 61A 0.413102 62A 0.428575 63A 0.444068 64A 0.455882 65A 0.477149 66A 0.480961 67A 0.491187 68A 0.497150 69A 0.510373 70A 0.511515 71A 0.526642 72A 0.541340 73A 0.549026 74A 0.572245 75A 0.600924 76A 0.611959 77A 0.613811 78A 0.634851 79A 0.647791 80A 0.653505 81A 0.668992 82A 0.682935 83A 0.716376 84A 0.721664 85A 0.735599 86A 0.742579 87A 0.765345 88A 0.779745 89A 0.785345 90A 0.835533 91A 0.863696 92A 0.880854 93A 0.921684 94A 0.926946 95A 0.936883 96A 0.950329 97A 0.967703 98A 0.974893 99A 0.986017 100A 1.009826 101A 1.021482 102A 1.024121 103A 1.043212 104A 1.060516 105A 1.075372 106A 1.081291 107A 1.106123 108A 1.117692 109A 1.162070 110A 1.186000 111A 1.224121 112A 1.252372 113A 1.292759 114A 1.320793 115A 1.329559 116A 1.351144 117A 1.408355 118A 1.429770 119A 1.439284 120A 1.448147 121A 1.464103 122A 1.475760 123A 1.488741 124A 1.510908 125A 1.518851 126A 1.532427 127A 1.540401 128A 1.576901 129A 1.578770 130A 1.614974 131A 1.627055 132A 1.629820 133A 1.654160 134A 1.660810 135A 1.673325 136A 1.677204 137A 1.707895 138A 1.716864 139A 1.723556 140A 1.737118 141A 1.761069 142A 1.838705 143A 1.852808 144A 1.876417 145A 1.887997 146A 1.894244 147A 1.929397 148A 1.959469 149A 1.965949 150A 1.976211 151A 2.036266 152A 2.049067 153A 2.053469 154A 2.101122 155A 2.124677 156A 2.142056 157A 2.156834 158A 2.185194 159A 2.193971 160A 2.246775 161A 2.261479 162A 2.264829 163A 2.315330 164A 2.331793 165A 2.388217 166A 2.402411 167A 2.412473 168A 2.427562 169A 2.440103 170A 2.482614 171A 2.604735 172A 2.644731 173A 2.668426 174A 2.676916 175A 2.691495 176A 2.727589 177A 2.773128 178A 2.842817 179A 2.854813 180A 2.920191 181A 2.983977 182A 3.038203 183A 3.171599 184A 3.206834 185A 3.239852 186A 3.391167 187A 3.407185 188A 3.509442 189A 3.633689 190A 3.666723 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62897692564570 => Energetics <= Nuclear Repulsion Energy = 495.2446722025665622 One-Electron Energy = -1654.8248795516553855 Two-Electron Energy = 719.3918931487252166 DFT Exchange-Correlation Energy = -54.4406627252820812 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6289769256457021 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 : 1.1548548 -3.9213302 -2.7664754 Dipole Y : -0.0468598 -0.0991253 -0.1459852 Dipole Z : 0.2722882 -0.2939531 -0.0216649 Magnitude : 2.7704092 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:26:06 2023 Module time: user time = 38.94 seconds = 0.65 minutes system time = 0.20 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 836.33 seconds = 13.94 minutes system time = 5.23 seconds = 0.09 minutes total time = 848 seconds = 14.13 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:26:06 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.717455620952 -2.064730260094 -0.116410279910 1.007825032230 H -3.879452097934 -2.148289023664 -0.313544101782 1.007825032230 H -0.113031576005 -1.141213474844 -0.022967343577 1.007825032230 C -4.238807641380 -1.134797675620 -0.149527041940 12.000000000000 C -1.950856597342 -0.074250946646 0.023627737962 12.000000000000 H -3.888334289932 0.900578673457 0.172770505501 1.007825032230 N -1.336978354630 1.092313229319 0.114285804870 14.003074004430 H -1.908643412074 1.927230065809 0.180179550383 1.007825032230 H -0.244504836775 1.161825559610 0.084821980878 1.007825032230 C -3.435244048890 -0.081630273484 0.023015826219 12.000000000000 N -1.239692310490 -1.182187320914 -0.063558848463 14.003074004430 H -5.316905673969 -1.004170312829 -0.134141268487 1.007825032230 H 3.732368404628 2.138681109316 -0.214076247537 1.007825032230 O 1.294368499164 1.179961163171 0.019368956621 15.994914619570 C 4.176064938511 1.136315188895 -0.095842422639 12.000000000000 C 1.894617419843 0.074367635940 0.036374801109 12.000000000000 H 3.860441178218 -0.938217418913 0.149337309365 1.007825032230 O 1.344839570619 -1.073853670434 0.047361843442 15.994914619570 C 3.396284309790 0.052389949607 0.040560540594 12.000000000000 H 5.271119183308 1.061745637818 -0.099715109800 1.007825032230 Nuclear repulsion = 495.244672202566562 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421912 Total Blocks = 3114 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004234252628 0.004974784270 0.000026768194 2 -0.002534353000 0.003341391176 0.000622865935 3 0.002213767735 0.000038839410 0.000161203681 4 -0.002963689522 -0.001915188592 -0.000393234316 5 0.000522409249 0.007908816854 0.000609089790 6 0.000705660387 -0.001769970414 -0.000294362922 7 -0.003031671484 -0.007130798820 -0.000569284474 8 -0.001311889470 0.001023139093 0.000373858014 9 0.000867257939 0.001014070309 0.000196540276 10 -0.000027884246 -0.002517319452 -0.000234013708 11 -0.009816570762 -0.005303949640 -0.000337678860 12 0.003966720715 -0.000139299760 -0.000051719577 13 -0.001269786227 0.005870844532 -0.000982595900 14 0.004476881875 -0.008028074461 0.000104004045 15 0.005673055039 -0.002782629677 0.000223508632 16 -0.002036055793 0.007348336855 -0.000085683030 17 0.003999954196 -0.001873298309 0.000511484432 18 0.003406679848 0.001548736781 0.000021225972 19 -0.010022594342 -0.002022444766 0.000239148838 20 0.002954114355 0.000345499005 -0.000088060447 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:26:21 2023 Module time: user time = 14.80 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 851.13 seconds = 14.19 minutes system time = 5.33 seconds = 0.09 minutes total time = 863 seconds = 14.38 minutes ----------------------------------------- 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 1.000000 1.007825 -3.24552076 -3.90177471 -0.21998355 1.000000 1.007825 -7.33110198 -4.05967789 -0.59251248 1.000000 1.007825 -0.21359872 -2.15658092 -0.04340199 6.000000 12.000000 -8.01018554 -2.14445681 -0.28256516 6.000000 12.000000 -3.68658468 -0.14031395 0.04464995 1.000000 1.007825 -7.34788689 1.70184705 0.32648894 7.000000 14.003074 -2.52652293 2.06417285 0.21596887 1.000000 1.007825 -3.60681332 3.64193701 0.34049000 1.000000 1.007825 -0.46204718 2.19553211 0.16029031 6.000000 12.000000 -6.49167043 -0.15425886 0.04349361 7.000000 14.003074 -2.34267895 -2.23401027 -0.12010882 1.000000 1.007825 -10.04749556 -1.89760687 -0.25349026 1.000000 1.007825 7.05315408 4.04152157 -0.40454548 8.000000 15.994915 2.44600197 2.22980344 0.03660202 6.000000 12.000000 7.89161902 2.14732450 -0.18111593 6.000000 12.000000 3.58030804 0.14053446 0.06873841 1.000000 1.007825 7.29517655 -1.77297397 0.28220662 8.000000 15.994915 2.54137847 -2.02928934 0.08950091 6.000000 12.000000 6.41804719 0.09900266 0.07664831 1.000000 1.007825 9.96097163 2.00640847 -0.18843425 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.245521 -1.717456 Y(1) = -3.901775 -2.064730 Z(1) = -0.219984 -0.116410 X(2) = -7.331102 -3.879452 Y(2) = -4.059678 -2.148289 Z(2) = -0.592512 -0.313544 X(3) = -0.213599 -0.113032 Y(3) = -2.156581 -1.141213 Z(3) = -0.043402 -0.022967 X(4) = -8.010186 -4.238808 Y(4) = -2.144457 -1.134798 Z(4) = -0.282565 -0.149527 X(5) = -3.686585 -1.950857 Y(5) = -0.140314 -0.074251 Z(5) = 0.044650 0.023628 X(6) = -7.347887 -3.888334 Y(6) = 1.701847 0.900579 Z(6) = 0.326489 0.172771 X(7) = -2.526523 -1.336978 Y(7) = 2.064173 1.092313 Z(7) = 0.215969 0.114286 X(8) = -3.606813 -1.908643 Y(8) = 3.641937 1.927230 Z(8) = 0.340490 0.180180 X(9) = -0.462047 -0.244505 Y(9) = 2.195532 1.161826 Z(9) = 0.160290 0.084822 X(10) = -6.491670 -3.435244 Y(10) = -0.154259 -0.081630 Z(10) = 0.043494 0.023016 X(11) = -2.342679 -1.239692 Y(11) = -2.234010 -1.182187 Z(11) = -0.120109 -0.063559 X(12) = -10.047496 -5.316906 Y(12) = -1.897607 -1.004170 Z(12) = -0.253490 -0.134141 X(13) = 7.053154 3.732368 Y(13) = 4.041522 2.138681 Z(13) = -0.404545 -0.214076 X(14) = 2.446002 1.294368 Y(14) = 2.229803 1.179961 Z(14) = 0.036602 0.019369 X(15) = 7.891619 4.176065 Y(15) = 2.147324 1.136315 Z(15) = -0.181116 -0.095842 X(16) = 3.580308 1.894617 Y(16) = 0.140534 0.074368 Z(16) = 0.068738 0.036375 X(17) = 7.295177 3.860441 Y(17) = -1.772974 -0.938217 Z(17) = 0.282207 0.149337 X(18) = 2.541378 1.344840 Y(18) = -2.029289 -1.073854 Z(18) = 0.089501 0.047362 X(19) = 6.418047 3.396284 Y(19) = 0.099003 0.052390 Z(19) = 0.076648 0.040561 X(20) = 9.960972 5.271119 Y(20) = 2.006408 1.061746 Z(20) = -0.188434 -0.099715 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.71746 -0.03488 0.00386 -1.71359 Y(1) -2.06473 -0.04099 -0.01096 -2.07569 Z(1) -0.11641 -0.00022 0.01746 -0.09895 X(2) -3.87945 0.02088 0.03909 -3.84036 Y(2) -2.14829 -0.02753 -0.00502 -2.15331 Z(2) -0.31354 -0.00513 0.00223 -0.31131 X(3) -0.11303 -0.01824 0.02368 -0.08936 Y(3) -1.14121 -0.00032 -0.00914 -1.15036 Z(3) -0.02297 -0.00133 -0.00587 -0.02883 X(4) -4.23881 0.02442 0.03220 -4.20661 Y(4) -1.13480 0.01578 0.00373 -1.13107 Z(4) -0.14953 0.00324 0.00151 -0.14801 X(5) -1.95086 -0.00430 0.02135 -1.92951 Y(5) -0.07425 -0.06516 -0.00166 -0.07591 Z(5) 0.02363 -0.00502 -0.00060 0.02303 X(6) -3.88833 -0.00581 0.03090 -3.85743 Y(6) 0.90058 0.01458 0.00946 0.91004 Z(6) 0.17277 0.00243 0.00167 0.17444 X(7) -1.33698 0.02498 0.03503 -1.30195 Y(7) 1.09231 0.05875 -0.00280 1.08952 Z(7) 0.11429 0.00469 0.00916 0.12344 X(8) -1.90864 0.01081 0.01711 -1.89153 Y(8) 1.92723 -0.00843 -0.00343 1.92380 Z(8) 0.18018 -0.00308 -0.00927 0.17091 X(9) -0.24450 -0.00715 0.02789 -0.21662 Y(9) 1.16183 -0.00835 -0.00375 1.15807 Z(9) 0.08482 -0.00162 0.00150 0.08632 X(10) -3.43524 0.00023 0.04273 -3.39251 Y(10) -0.08163 0.02074 0.01207 -0.06956 Z(10) 0.02302 0.00193 0.00268 0.02570 X(11) -1.23969 0.08088 0.03408 -1.20561 Y(11) -1.18219 0.04370 -0.00922 -1.19140 Z(11) -0.06356 0.00278 -0.01385 -0.07741 X(12) -5.31691 -0.03268 0.02407 -5.29284 Y(12) -1.00417 0.00115 0.00115 -1.00302 Z(12) -0.13414 0.00043 0.00087 -0.13327 X(13) 3.73237 0.01046 -0.03153 3.70084 Y(13) 2.13868 -0.04837 -0.00587 2.13282 Z(13) -0.21408 0.00810 0.01063 -0.20345 X(14) 1.29437 -0.03688 -0.02234 1.27203 Y(14) 1.17996 0.06614 0.01090 1.19086 Z(14) 0.01937 -0.00086 -0.00157 0.01780 X(15) 4.17606 -0.04674 -0.04462 4.13145 Y(15) 1.13632 0.02293 -0.00800 1.12832 Z(15) -0.09584 -0.00184 0.00359 -0.09225 X(16) 1.89462 0.01677 -0.02696 1.86766 Y(16) 0.07437 -0.06054 0.00054 0.07491 Z(16) 0.03637 0.00071 -0.00016 0.03622 X(17) 3.86044 -0.03295 -0.05121 3.80923 Y(17) -0.93822 0.01543 -0.01303 -0.95125 Z(17) 0.14934 -0.00421 -0.00364 0.14570 X(18) 1.34484 -0.02807 -0.02563 1.31921 Y(18) -1.07385 -0.01276 0.00017 -1.07368 Z(18) 0.04736 -0.00017 -0.00080 0.04656 X(19) 3.39628 0.08257 -0.03047 3.36582 Y(19) 0.05239 0.01666 0.00340 0.05579 Z(19) 0.04056 -0.00197 0.00017 0.04073 X(20) 5.27112 -0.02434 -0.03477 5.23634 Y(20) 1.06175 -0.00285 -0.01561 1.04614 Z(20) -0.09972 0.00073 -0.00083 -0.10055 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 14 -494.62897693 -4.95e-04 1.00e-02 3.47e-03 o 9.68e-02 3.63e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7135933528 -2.0756876304 -0.0989507307 H -3.8403583569 -2.1533070521 -0.3113107663 H -0.0893559518 -1.1503560753 -0.0288346825 C -4.2066105192 -1.1310654453 -0.1480134810 C -1.9295090043 -0.0759143447 0.0230308850 H -3.8574348222 0.9100368712 0.1744372738 N -1.3019455294 1.0895160316 0.1234438567 H -1.8915330627 1.9237954256 0.1709053364 H -0.2166163724 1.1580714409 0.0863179319 C -3.3925137295 -0.0695560747 0.0257006694 N -1.2056138525 -1.1914026489 -0.0774061250 H -5.2928373673 -1.0030169846 -0.1332703403 H 3.7008406910 2.1328153907 -0.2034471732 O 1.2720257364 1.1908579044 0.0177971105 C 4.1314496911 1.1283201232 -0.0922535525 C 1.8676561823 0.0749108587 0.0362172617 H 3.8092280566 -0.9512497827 0.1456969034 O 1.3192108104 -1.0736814232 0.0465609593 C 3.3658171699 0.0557936713 0.0407296046 H 5.2363445002 1.0461368076 -0.1005468501 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.714865319594 -2.076203784755 -0.098934298727 H -3.841630323675 -2.153823206429 -0.311294334284 H -0.090627918539 -1.150872229594 -0.028818250434 C -4.207882485986 -1.131581599629 -0.147997049005 C -1.930780971056 -0.076430498987 0.023047316999 H -3.858706788995 0.909520716862 0.174453705863 N -1.303217496141 1.088999877229 0.123460288721 H -1.892805029419 1.923279271291 0.170921768384 H -0.217888339157 1.157555286560 0.086334363936 C -3.393785696205 -0.070072229038 0.025717101416 N -1.206885819242 -1.191918803228 -0.077389693002 H -5.294109334092 -1.003533138957 -0.133253908296 H 3.699568724294 2.132299236409 -0.203430741219 O 1.270753769628 1.190341750085 0.017813542524 C 4.130177724393 1.127803968815 -0.092237120489 C 1.866384215513 0.074394704391 0.036233693672 H 3.807956089850 -0.951765937068 0.145713335381 O 1.317938843666 -1.074197577571 0.046577391274 C 3.364545203151 0.055277516996 0.040746036643 H 5.235072533469 1.045620653311 -0.100530418031 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:26:22 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.714865319594 -2.076203784755 -0.098934298727 1.007825032230 H -3.841630323675 -2.153823206429 -0.311294334284 1.007825032230 H -0.090627918539 -1.150872229594 -0.028818250434 1.007825032230 C -4.207882485986 -1.131581599629 -0.147997049005 12.000000000000 C -1.930780971056 -0.076430498987 0.023047316999 12.000000000000 H -3.858706788995 0.909520716862 0.174453705863 1.007825032230 N -1.303217496141 1.088999877229 0.123460288721 14.003074004430 H -1.892805029419 1.923279271291 0.170921768384 1.007825032230 H -0.217888339157 1.157555286560 0.086334363936 1.007825032230 C -3.393785696205 -0.070072229038 0.025717101416 12.000000000000 N -1.206885819242 -1.191918803228 -0.077389693002 14.003074004430 H -5.294109334092 -1.003533138957 -0.133253908296 1.007825032230 H 3.699568724294 2.132299236409 -0.203430741219 1.007825032230 O 1.270753769628 1.190341750085 0.017813542524 15.994914619570 C 4.130177724393 1.127803968815 -0.092237120489 12.000000000000 C 1.866384215513 0.074394704391 0.036233693672 12.000000000000 H 3.807956089850 -0.951765937068 0.145713335381 1.007825032230 O 1.317938843666 -1.074197577571 0.046577391274 15.994914619570 C 3.364545203151 0.055277516996 0.040746036643 12.000000000000 H 5.235072533469 1.045620653311 -0.100530418031 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15289 B = 0.01652 C = 0.01493 [cm^-1] Rotational constants: A = 4583.42211 B = 495.31039 C = 447.69228 [MHz] Nuclear repulsion = 497.635518293654400 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421732 Total Blocks = 3116 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.520 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48660 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4515 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.375 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8119081798E-03. Reciprocal condition number of the overlap matrix is 3.4507769246E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.61479010481196 -4.94615e+02 6.33100e-04 @DF-RKS iter 1: -494.62768699507103 -1.28969e-02 1.84184e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62698974979918 6.97245e-04 2.88898e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62827112633062 -1.28138e-03 5.95959e-05 DIIS @DF-RKS iter 4: -494.62832523704913 -5.41107e-05 1.40566e-05 DIIS @DF-RKS iter 5: -494.62832744858832 -2.21154e-06 6.89952e-06 DIIS @DF-RKS iter 6: -494.62832818121331 -7.32625e-07 1.55387e-06 DIIS @DF-RKS iter 7: -494.62832821383159 -3.26183e-08 7.30918e-07 DIIS @DF-RKS iter 8: -494.62832822263607 -8.80448e-09 1.50565e-07 DIIS @DF-RKS iter 9: -494.62832822291199 -2.75918e-10 8.05258e-08 DIIS @DF-RKS iter 10: -494.62832822302425 -1.12266e-10 1.72742e-08 DIIS @DF-RKS iter 11: -494.62832822302920 -4.94538e-12 4.51533e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999247405 ; deviation = -7.526e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.079178 2A -19.077318 3A -14.356043 4A -14.346576 5A -10.307192 6A -10.264638 7A -10.242006 8A -10.241186 9A -10.171525 10A -10.165871 11A -1.023113 12A -0.983277 13A -0.935695 14A -0.881890 15A -0.815114 16A -0.750985 17A -0.678326 18A -0.609442 19A -0.598868 20A -0.556971 21A -0.545353 22A -0.502046 23A -0.487121 24A -0.477475 25A -0.448511 26A -0.432935 27A -0.426889 28A -0.417576 29A -0.404124 30A -0.387285 31A -0.379946 32A -0.343192 33A -0.309592 34A -0.273252 35A -0.252541 36A -0.243256 37A -0.240571 38A -0.234594 Virtual: 39A -0.077323 40A -0.003392 41A 0.030811 42A 0.042430 43A 0.058840 44A 0.074485 45A 0.103925 46A 0.126673 47A 0.130694 48A 0.133662 49A 0.142281 50A 0.170055 51A 0.217461 52A 0.223285 53A 0.249395 54A 0.277241 55A 0.302488 56A 0.323198 57A 0.334173 58A 0.354419 59A 0.372583 60A 0.386697 61A 0.413358 62A 0.431538 63A 0.443356 64A 0.455863 65A 0.479308 66A 0.482255 67A 0.488030 68A 0.497493 69A 0.511269 70A 0.512947 71A 0.523393 72A 0.542026 73A 0.547964 74A 0.572397 75A 0.598418 76A 0.608893 77A 0.612176 78A 0.632705 79A 0.644774 80A 0.651614 81A 0.667148 82A 0.682588 83A 0.715979 84A 0.725014 85A 0.735845 86A 0.742724 87A 0.765026 88A 0.780630 89A 0.787836 90A 0.839952 91A 0.871663 92A 0.884222 93A 0.923922 94A 0.929596 95A 0.934406 96A 0.950932 97A 0.971534 98A 0.974540 99A 0.985984 100A 1.009836 101A 1.023336 102A 1.025311 103A 1.044982 104A 1.059633 105A 1.079232 106A 1.080215 107A 1.107524 108A 1.115725 109A 1.163878 110A 1.185227 111A 1.225269 112A 1.262131 113A 1.292654 114A 1.322201 115A 1.332404 116A 1.358011 117A 1.419040 118A 1.434420 119A 1.437930 120A 1.450605 121A 1.465697 122A 1.478868 123A 1.487194 124A 1.511975 125A 1.520173 126A 1.534503 127A 1.542639 128A 1.577136 129A 1.589965 130A 1.610652 131A 1.625435 132A 1.632794 133A 1.652107 134A 1.659401 135A 1.672468 136A 1.677915 137A 1.706639 138A 1.715839 139A 1.722239 140A 1.741088 141A 1.764032 142A 1.838343 143A 1.858341 144A 1.876292 145A 1.881053 146A 1.891549 147A 1.922175 148A 1.963758 149A 1.970121 150A 1.971183 151A 2.033227 152A 2.052328 153A 2.052983 154A 2.104661 155A 2.131158 156A 2.136780 157A 2.151086 158A 2.178313 159A 2.183926 160A 2.229960 161A 2.258625 162A 2.269751 163A 2.310950 164A 2.328940 165A 2.375417 166A 2.401739 167A 2.410483 168A 2.430520 169A 2.436950 170A 2.475801 171A 2.590518 172A 2.639183 173A 2.655490 174A 2.679391 175A 2.703642 176A 2.740646 177A 2.796821 178A 2.832999 179A 2.860592 180A 2.931737 181A 2.975277 182A 3.064629 183A 3.175806 184A 3.203470 185A 3.246826 186A 3.387652 187A 3.400160 188A 3.522592 189A 3.653863 190A 3.719396 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62832822302920 => Energetics <= Nuclear Repulsion Energy = 497.6355182936543997 One-Electron Energy = -1659.6260127805085176 Two-Electron Energy = 721.8000826490861073 DFT Exchange-Correlation Energy = -54.4379163852612677 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6283282230291434 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 : 1.2558917 -3.8876770 -2.6317853 Dipole Y : 0.0142014 -0.1565658 -0.1423644 Dipole Z : 0.2661184 -0.2799766 -0.0138582 Magnitude : 2.6356695 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:27:07 2023 Module time: user time = 45.05 seconds = 0.75 minutes system time = 0.26 seconds = 0.00 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 896.32 seconds = 14.94 minutes system time = 5.59 seconds = 0.09 minutes total time = 909 seconds = 15.15 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:27:07 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.714865319594 -2.076203784755 -0.098934298727 1.007825032230 H -3.841630323675 -2.153823206429 -0.311294334284 1.007825032230 H -0.090627918539 -1.150872229594 -0.028818250434 1.007825032230 C -4.207882485986 -1.131581599629 -0.147997049005 12.000000000000 C -1.930780971056 -0.076430498987 0.023047316999 12.000000000000 H -3.858706788995 0.909520716862 0.174453705863 1.007825032230 N -1.303217496141 1.088999877229 0.123460288721 14.003074004430 H -1.892805029419 1.923279271291 0.170921768384 1.007825032230 H -0.217888339157 1.157555286560 0.086334363936 1.007825032230 C -3.393785696205 -0.070072229038 0.025717101416 12.000000000000 N -1.206885819242 -1.191918803228 -0.077389693002 14.003074004430 H -5.294109334092 -1.003533138957 -0.133253908296 1.007825032230 H 3.699568724294 2.132299236409 -0.203430741219 1.007825032230 O 1.270753769628 1.190341750085 0.017813542524 15.994914619570 C 4.130177724393 1.127803968815 -0.092237120489 12.000000000000 C 1.866384215513 0.074394704391 0.036233693672 12.000000000000 H 3.807956089850 -0.951765937068 0.145713335381 1.007825032230 O 1.317938843666 -1.074197577571 0.046577391274 15.994914619570 C 3.364545203151 0.055277516996 0.040746036643 12.000000000000 H 5.235072533469 1.045620653311 -0.100530418031 1.007825032230 Nuclear repulsion = 497.635518293654457 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421732 Total Blocks = 3116 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.003854528308 -0.005281990337 -0.000017060808 2 0.000102115807 -0.003241677324 -0.000256726281 3 -0.001752370178 0.000028193056 0.000027637102 4 -0.007898004310 -0.006225734480 -0.001204167124 5 -0.023328041072 0.010498637439 0.000715161114 6 -0.001129613988 -0.000542527545 -0.000153800533 7 0.016025768308 -0.007090244545 -0.000203914406 8 -0.006748820255 0.005642347346 0.000400860150 9 -0.004455421540 -0.000322860648 0.000274284320 10 0.021147848029 0.009612754899 0.001649509784 11 0.018587450221 -0.003657471374 -0.000893879451 12 -0.001598095901 0.000111373426 -0.000070038366 13 0.000395896806 0.004020638318 -0.000599509416 14 -0.001054755956 0.000591139250 0.000081558657 15 -0.016325633214 -0.014626461616 0.001754652978 16 -0.000458425240 0.000132802856 0.000030405352 17 0.003170014013 -0.006406605507 0.000981344543 18 -0.001911083515 -0.000876689494 -0.000345562697 19 0.002001445769 0.018465018123 -0.001921489305 20 0.009081555030 -0.000917585527 -0.000200952575 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:27:22 2023 Module time: user time = 14.88 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 911.20 seconds = 15.19 minutes system time = 5.69 seconds = 0.09 minutes total time = 924 seconds = 15.40 minutes ----------------------------------------- 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 1.000000 1.007825 -3.24062580 -3.92345653 -0.18695873 1.000000 1.007825 -7.25962919 -4.07013598 -0.58826104 1.000000 1.007825 -0.17126195 -2.17483332 -0.05445860 6.000000 12.000000 -7.95174547 -2.13837931 -0.27967389 6.000000 12.000000 -3.64864724 -0.14443271 0.04355312 1.000000 1.007825 -7.29189903 1.71874506 0.32966973 7.000000 14.003074 -2.46272415 2.05791152 0.23330613 1.000000 1.007825 -3.57688311 3.63447109 0.32299533 1.000000 1.007825 -0.41174929 2.18746247 0.16314830 6.000000 12.000000 -6.41332549 -0.13241732 0.04859828 7.000000 14.003074 -2.28068366 -2.25240010 -0.14624532 1.000000 1.007825 -10.00441672 -1.89640279 -0.25181339 1.000000 1.007825 6.99117167 4.02946157 -0.38442839 8.000000 15.994915 2.40137660 2.24941990 0.03366272 6.000000 12.000000 7.80490475 2.13124062 -0.17430290 6.000000 12.000000 3.52695501 0.14058562 0.06847176 1.000000 1.007825 7.19599411 -1.79857696 0.27535830 8.000000 15.994915 2.49054346 -2.02993923 0.08801851 6.000000 12.000000 6.35806897 0.10445937 0.07699885 1.000000 1.007825 9.89285334 1.97593667 -0.18997496 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.240626 -1.714865 Y(1) = -3.923457 -2.076204 Z(1) = -0.186959 -0.098934 X(2) = -7.259629 -3.841630 Y(2) = -4.070136 -2.153823 Z(2) = -0.588261 -0.311294 X(3) = -0.171262 -0.090628 Y(3) = -2.174833 -1.150872 Z(3) = -0.054459 -0.028818 X(4) = -7.951745 -4.207882 Y(4) = -2.138379 -1.131582 Z(4) = -0.279674 -0.147997 X(5) = -3.648647 -1.930781 Y(5) = -0.144433 -0.076430 Z(5) = 0.043553 0.023047 X(6) = -7.291899 -3.858707 Y(6) = 1.718745 0.909521 Z(6) = 0.329670 0.174454 X(7) = -2.462724 -1.303217 Y(7) = 2.057912 1.089000 Z(7) = 0.233306 0.123460 X(8) = -3.576883 -1.892805 Y(8) = 3.634471 1.923279 Z(8) = 0.322995 0.170922 X(9) = -0.411749 -0.217888 Y(9) = 2.187462 1.157555 Z(9) = 0.163148 0.086334 X(10) = -6.413325 -3.393786 Y(10) = -0.132417 -0.070072 Z(10) = 0.048598 0.025717 X(11) = -2.280684 -1.206886 Y(11) = -2.252400 -1.191919 Z(11) = -0.146245 -0.077390 X(12) = -10.004417 -5.294109 Y(12) = -1.896403 -1.003533 Z(12) = -0.251813 -0.133254 X(13) = 6.991172 3.699569 Y(13) = 4.029462 2.132299 Z(13) = -0.384428 -0.203431 X(14) = 2.401377 1.270754 Y(14) = 2.249420 1.190342 Z(14) = 0.033663 0.017814 X(15) = 7.804905 4.130178 Y(15) = 2.131241 1.127804 Z(15) = -0.174303 -0.092237 X(16) = 3.526955 1.866384 Y(16) = 0.140586 0.074395 Z(16) = 0.068472 0.036234 X(17) = 7.195994 3.807956 Y(17) = -1.798577 -0.951766 Z(17) = 0.275358 0.145713 X(18) = 2.490543 1.317939 Y(18) = -2.029939 -1.074198 Z(18) = 0.088019 0.046577 X(19) = 6.358069 3.364545 Y(19) = 0.104459 0.055278 Z(19) = 0.076999 0.040746 X(20) = 9.892853 5.235073 Y(20) = 1.975937 1.045621 Z(20) = -0.189975 -0.100530 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.71487 0.03176 0.00161 -1.71326 Y(1) -2.07620 0.04352 0.00250 -2.07371 Z(1) -0.09893 0.00014 0.00306 -0.09587 X(2) -3.84163 -0.00084 0.01032 -3.83131 Y(2) -2.15382 0.02671 -0.00649 -2.16031 Z(2) -0.31129 0.00212 -0.00098 -0.31228 X(3) -0.09063 0.01444 0.00673 -0.08390 Y(3) -1.15087 -0.00023 -0.00264 -1.15351 Z(3) -0.02882 -0.00023 -0.00099 -0.02981 X(4) -4.20788 0.06507 0.00843 -4.19945 Y(4) -1.13158 0.05129 0.00687 -1.12471 Z(4) -0.14800 0.00992 0.00161 -0.14638 X(5) -1.93078 0.19219 0.01206 -1.91872 Y(5) -0.07643 -0.08650 -0.00816 -0.08459 Z(5) 0.02305 -0.00589 -0.00061 0.02244 X(6) -3.85871 0.00931 0.00398 -3.85473 Y(6) 0.90952 0.00447 0.00165 0.91117 Z(6) 0.17445 0.00127 0.00051 0.17496 X(7) -1.30322 -0.13203 -0.00379 -1.30701 Y(7) 1.08900 0.05841 -0.00234 1.08666 Z(7) 0.12346 0.00168 0.00057 0.12403 X(8) -1.89281 0.05560 0.00422 -1.88858 Y(8) 1.92328 -0.04649 0.00136 1.92464 Z(8) 0.17092 -0.00330 -0.00128 0.16964 X(9) -0.21789 0.03671 0.00858 -0.20931 Y(9) 1.15756 0.00266 0.00097 1.15853 Z(9) 0.08633 -0.00226 -0.00023 0.08610 X(10) -3.39379 -0.17423 -0.00084 -3.39463 Y(10) -0.07007 -0.07920 0.00462 -0.06545 Z(10) 0.02572 -0.01359 0.00056 0.02628 X(11) -1.20689 -0.15314 -0.00507 -1.21195 Y(11) -1.19192 0.03013 -0.00265 -1.19457 Z(11) -0.07739 0.00736 -0.00167 -0.07906 X(12) -5.29411 0.01317 -0.00243 -5.29654 Y(12) -1.00353 -0.00092 -0.00101 -1.00454 Z(12) -0.13325 0.00058 0.00015 -0.13310 X(13) 3.69957 -0.00326 -0.00787 3.69170 Y(13) 2.13230 -0.03312 -0.00532 2.12698 Z(13) -0.20343 0.00494 0.00251 -0.20093 X(14) 1.27075 0.00869 -0.00454 1.26621 Y(14) 1.19034 -0.00487 0.00064 1.19098 Z(14) 0.01781 -0.00067 -0.00031 0.01751 X(15) 4.13018 0.13450 0.00179 4.13196 Y(15) 1.12780 0.12050 0.00385 1.13165 Z(15) -0.09224 -0.01446 0.00011 -0.09212 X(16) 1.86638 0.00378 0.00225 1.86863 Y(16) 0.07439 -0.00109 -0.00064 0.07375 Z(16) 0.03623 -0.00025 -0.00006 0.03617 X(17) 3.80796 -0.02612 -0.01255 3.79541 Y(17) -0.95177 0.05278 0.00132 -0.95045 Z(17) 0.14571 -0.00809 -0.00160 0.14411 X(18) 1.31794 0.01574 -0.00805 1.30988 Y(18) -1.07420 0.00722 -0.00091 -1.07511 Z(18) 0.04658 0.00285 0.00028 0.04685 X(19) 3.36455 -0.01649 -0.00228 3.36227 Y(19) 0.05528 -0.15213 -0.00614 0.04913 Z(19) 0.04075 0.01583 0.00045 0.04120 X(20) 5.23507 -0.07482 -0.01477 5.22030 Y(20) 1.04562 0.00756 -0.00056 1.04506 Z(20) -0.10053 0.00166 0.00009 -0.10044 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 15 -494.62832822 6.49e-04 2.33e-02 7.21e-03 o 2.79e-02 9.08e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7132563546 -2.0737073301 -0.0958712791 H -3.8313078211 -2.1603141767 -0.3122759712 H -0.0838958486 -1.1535136546 -0.0298075425 C -4.1994513154 -1.1247118476 -0.1463832355 C -1.9187235884 -0.0845944343 0.0224422765 H -3.8547297916 0.9111740500 0.1749625781 N -1.3070066594 1.0866566103 0.1240326754 H -1.8885807036 1.9246374475 0.1696425370 H -0.2093088405 1.1585266163 0.0861033150 C -3.3946262405 -0.0654474443 0.0262804194 N -1.2119545107 -1.1945668376 -0.0790576740 H -5.2965381099 -1.0045384055 -0.1331008207 H 3.6917005315 2.1269800923 -0.2009252886 O 1.2662093295 1.1909789975 0.0175082910 C 4.1319641227 1.1316504066 -0.0921245304 C 1.8686306537 0.0737537926 0.0361704821 H 3.7954087234 -0.9504472260 0.1441130125 O 1.3098842424 -1.0751063059 0.0468537360 C 3.3622694000 0.0491339386 0.0411973567 H 5.2203007849 1.0450574984 -0.1004397548 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.712757418220 -2.073159647538 -0.095943907979 H -3.830808884746 -2.159766494120 -0.312348600015 H -0.083396912280 -1.152965971997 -0.029880171347 C -4.198952379017 -1.124164165060 -0.146455864313 C -1.918224652091 -0.084046751702 0.022369647686 H -3.854230855281 0.911721732620 0.174889949204 N -1.306507723073 1.087204292860 0.123960046549 H -1.888081767251 1.925185130091 0.169569908102 H -0.208809904192 1.159074298854 0.086030686091 C -3.394127304163 -0.064899761731 0.026207790502 N -1.211455574339 -1.194019155003 -0.079130302812 H -5.296039173541 -1.003990722939 -0.133173449540 H 3.692199467848 2.127527774859 -0.200997917441 O 1.266708265872 1.191526680108 0.017435662123 C 4.132463059075 1.132198089184 -0.092197159259 C 1.869129590015 0.074301475187 0.036097853197 H 3.795907659764 -0.949899543441 0.144040383623 O 1.310383178780 -1.074558623323 0.046781107183 C 3.362768336380 0.049681621221 0.041124727876 H 5.220799721200 1.045605180942 -0.100512383619 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:27:22 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.712757418220 -2.073159647538 -0.095943907979 1.007825032230 H -3.830808884746 -2.159766494120 -0.312348600015 1.007825032230 H -0.083396912280 -1.152965971997 -0.029880171347 1.007825032230 C -4.198952379017 -1.124164165060 -0.146455864313 12.000000000000 C -1.918224652091 -0.084046751702 0.022369647686 12.000000000000 H -3.854230855281 0.911721732620 0.174889949204 1.007825032230 N -1.306507723073 1.087204292860 0.123960046549 14.003074004430 H -1.888081767251 1.925185130091 0.169569908102 1.007825032230 H -0.208809904192 1.159074298854 0.086030686091 1.007825032230 C -3.394127304163 -0.064899761731 0.026207790502 12.000000000000 N -1.211455574339 -1.194019155003 -0.079130302812 14.003074004430 H -5.296039173541 -1.003990722939 -0.133173449540 1.007825032230 H 3.692199467848 2.127527774859 -0.200997917441 1.007825032230 O 1.266708265872 1.191526680108 0.017435662123 15.994914619570 C 4.132463059075 1.132198089184 -0.092197159259 12.000000000000 C 1.869129590015 0.074301475187 0.036097853197 12.000000000000 H 3.795907659764 -0.949899543441 0.144040383623 1.007825032230 O 1.310383178780 -1.074558623323 0.046781107183 15.994914619570 C 3.362768336380 0.049681621221 0.041124727876 12.000000000000 H 5.220799721200 1.045605180942 -0.100512383619 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15278 B = 0.01655 C = 0.01496 [cm^-1] Rotational constants: A = 4580.35244 B = 496.26146 C = 448.43912 [MHz] Nuclear repulsion = 497.843690412883234 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421702 Total Blocks = 3110 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4183 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8512753216E-03. Reciprocal condition number of the overlap matrix is 3.5245347010E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63309367585566 -4.94633e+02 4.58995e-04 @DF-RKS iter 1: -494.62883099295550 4.26268e-03 1.09878e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62828367477181 5.47318e-04 2.13486e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62905402036057 -7.70346e-04 1.72493e-05 DIIS @DF-RKS iter 4: -494.62905721942275 -3.19906e-06 1.01373e-05 DIIS @DF-RKS iter 5: -494.62905891981580 -1.70039e-06 2.51340e-06 DIIS @DF-RKS iter 6: -494.62905901309290 -9.32771e-08 8.68289e-07 DIIS @DF-RKS iter 7: -494.62905902169013 -8.59723e-09 4.41858e-07 DIIS @DF-RKS iter 8: -494.62905902482720 -3.13707e-09 9.38874e-08 DIIS @DF-RKS iter 9: -494.62905902496402 -1.36822e-10 3.04617e-08 DIIS @DF-RKS iter 10: -494.62905902497835 -1.43245e-11 6.04767e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999143791 ; deviation = -8.562e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.081823 2A -19.079646 3A -14.352509 4A -14.344164 5A -10.304157 6A -10.267394 7A -10.239569 8A -10.237749 9A -10.173683 10A -10.168744 11A -1.023650 12A -0.982586 13A -0.936065 14A -0.882116 15A -0.812439 16A -0.752697 17A -0.672173 18A -0.609209 19A -0.603208 20A -0.555872 21A -0.542347 22A -0.503463 23A -0.488642 24A -0.476995 25A -0.448598 26A -0.431180 27A -0.425732 28A -0.418397 29A -0.399263 30A -0.388110 31A -0.380359 32A -0.348246 33A -0.308197 34A -0.272380 35A -0.253353 36A -0.244928 37A -0.242818 38A -0.236186 Virtual: 39A -0.071337 40A -0.008361 41A 0.032860 42A 0.043310 43A 0.061575 44A 0.075904 45A 0.104667 46A 0.126556 47A 0.128290 48A 0.133515 49A 0.141633 50A 0.169349 51A 0.217636 52A 0.226618 53A 0.250106 54A 0.279412 55A 0.300294 56A 0.328140 57A 0.329387 58A 0.352823 59A 0.372261 60A 0.384513 61A 0.415596 62A 0.433059 63A 0.443567 64A 0.455931 65A 0.479877 66A 0.484046 67A 0.487424 68A 0.498324 69A 0.513965 70A 0.515008 71A 0.528587 72A 0.541480 73A 0.548206 74A 0.571516 75A 0.595384 76A 0.605640 77A 0.609943 78A 0.631700 79A 0.643250 80A 0.655079 81A 0.671117 82A 0.685002 83A 0.714180 84A 0.725549 85A 0.734192 86A 0.741643 87A 0.765169 88A 0.779080 89A 0.788225 90A 0.840274 91A 0.871045 92A 0.885189 93A 0.928173 94A 0.929165 95A 0.934089 96A 0.950028 97A 0.973217 98A 0.974784 99A 0.987094 100A 1.012062 101A 1.020747 102A 1.025555 103A 1.045183 104A 1.058655 105A 1.077737 106A 1.079152 107A 1.110746 108A 1.115398 109A 1.163540 110A 1.186108 111A 1.227161 112A 1.263051 113A 1.289792 114A 1.321549 115A 1.332228 116A 1.361615 117A 1.420644 118A 1.435544 119A 1.436866 120A 1.453161 121A 1.467223 122A 1.484642 123A 1.486150 124A 1.510146 125A 1.520293 126A 1.534086 127A 1.540071 128A 1.575660 129A 1.593377 130A 1.613997 131A 1.627463 132A 1.631991 133A 1.651306 134A 1.658468 135A 1.672266 136A 1.676706 137A 1.705603 138A 1.720176 139A 1.723369 140A 1.743677 141A 1.767015 142A 1.830451 143A 1.857703 144A 1.878022 145A 1.883794 146A 1.892728 147A 1.930275 148A 1.962569 149A 1.965119 150A 1.969936 151A 2.036161 152A 2.055344 153A 2.058487 154A 2.099344 155A 2.124147 156A 2.131766 157A 2.153926 158A 2.181539 159A 2.192159 160A 2.224541 161A 2.261154 162A 2.271237 163A 2.308522 164A 2.327685 165A 2.378974 166A 2.405576 167A 2.415251 168A 2.439847 169A 2.443391 170A 2.478096 171A 2.587416 172A 2.644138 173A 2.666815 174A 2.693158 175A 2.704372 176A 2.741985 177A 2.792897 178A 2.831522 179A 2.859783 180A 2.931789 181A 2.972382 182A 3.065200 183A 3.176945 184A 3.197477 185A 3.251711 186A 3.383141 187A 3.396818 188A 3.518190 189A 3.657650 190A 3.727827 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62905902497835 => Energetics <= Nuclear Repulsion Energy = 497.8436904128832339 One-Electron Energy = -1660.0482662665015141 Two-Electron Energy = 722.0152767016818416 DFT Exchange-Correlation Energy = -54.4397598730418721 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6290590249782895 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 : 1.4178094 -3.8850685 -2.4672591 Dipole Y : 0.0246975 -0.1591240 -0.1344265 Dipole Z : 0.2667351 -0.2794927 -0.0127576 Magnitude : 2.4709514 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:28:05 2023 Module time: user time = 42.12 seconds = 0.70 minutes system time = 0.24 seconds = 0.00 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 953.46 seconds = 15.89 minutes system time = 5.93 seconds = 0.10 minutes total time = 967 seconds = 16.12 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:28:05 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.712757418220 -2.073159647538 -0.095943907979 1.007825032230 H -3.830808884746 -2.159766494120 -0.312348600015 1.007825032230 H -0.083396912280 -1.152965971997 -0.029880171347 1.007825032230 C -4.198952379017 -1.124164165060 -0.146455864313 12.000000000000 C -1.918224652091 -0.084046751702 0.022369647686 12.000000000000 H -3.854230855281 0.911721732620 0.174889949204 1.007825032230 N -1.306507723073 1.087204292860 0.123960046549 14.003074004430 H -1.888081767251 1.925185130091 0.169569908102 1.007825032230 H -0.208809904192 1.159074298854 0.086030686091 1.007825032230 C -3.394127304163 -0.064899761731 0.026207790502 12.000000000000 N -1.211455574339 -1.194019155003 -0.079130302812 14.003074004430 H -5.296039173541 -1.003990722939 -0.133173449540 1.007825032230 H 3.692199467848 2.127527774859 -0.200997917441 1.007825032230 O 1.266708265872 1.191526680108 0.017435662123 15.994914619570 C 4.132463059075 1.132198089184 -0.092197159259 12.000000000000 C 1.869129590015 0.074301475187 0.036097853197 12.000000000000 H 3.795907659764 -0.949899543441 0.144040383623 1.007825032230 O 1.310383178780 -1.074558623323 0.046781107183 15.994914619570 C 3.362768336380 0.049681621221 0.041124727876 12.000000000000 H 5.220799721200 1.045605180942 -0.100512383619 1.007825032230 Nuclear repulsion = 497.843690412883234 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421702 Total Blocks = 3110 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000335246069 0.000029638796 0.000220567193 2 0.002362312513 -0.011247500703 -0.001589214492 3 0.000747261964 -0.000062444300 0.000154687490 4 0.001837705174 0.006304571617 0.000986127651 5 -0.003073679517 -0.001322136616 -0.000299628584 6 -0.000210468171 -0.003274724337 -0.000571560826 7 0.002546763692 -0.007421809982 0.000068050695 8 -0.004388408134 0.006259974077 0.000434732240 9 0.000939564007 0.000107122342 0.000058158738 10 0.009060881883 0.010108786603 0.001396808034 11 0.002781755263 -0.000783546471 -0.000616989230 12 -0.007789690469 0.000667298976 -0.000014120257 13 0.000859217230 0.001086706573 -0.000259038817 14 -0.005395573846 0.004173535107 0.000061506236 15 0.000011084362 -0.001649110771 0.000016987861 16 0.008029954802 -0.000253458140 0.000005800414 17 -0.000295526097 -0.000382139784 0.000364150157 18 -0.005480341169 -0.003943811292 -0.000282665330 19 -0.001717442335 0.002424389505 -0.000024804137 20 -0.001175392814 -0.000899286385 -0.000056232107 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:28:19 2023 Module time: user time = 14.87 seconds = 0.25 minutes system time = 0.08 seconds = 0.00 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 968.33 seconds = 16.14 minutes system time = 6.01 seconds = 0.10 minutes total time = 981 seconds = 16.35 minutes ----------------------------------------- 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 1.000000 1.007825 -3.23664244 -3.91770395 -0.18130771 1.000000 1.007825 -7.23917963 -4.08136717 -0.59025331 1.000000 1.007825 -0.15759732 -2.17878992 -0.05646534 6.000000 12.000000 -7.93487001 -2.12436239 -0.27676147 6.000000 12.000000 -3.62491924 -0.15882534 0.04227251 1.000000 1.007825 -7.28344074 1.72290438 0.33049411 7.000000 14.003074 -2.46894178 2.05451836 0.23425054 1.000000 1.007825 -3.56795744 3.63807264 0.32044069 1.000000 1.007825 -0.39459353 2.19033298 0.16257444 6.000000 12.000000 -6.41397104 -0.12264278 0.04952555 7.000000 14.003074 -2.28931925 -2.25636919 -0.14953460 1.000000 1.007825 -10.00806359 -1.89726750 -0.25166135 1.000000 1.007825 6.97724579 4.02044482 -0.37983102 8.000000 15.994915 2.39373170 2.25165910 0.03294863 6.000000 12.000000 7.80922341 2.13954431 -0.17422738 6.000000 12.000000 3.53214302 0.14040944 0.06821506 1.000000 1.007825 7.17322587 -1.79504998 0.27219688 8.000000 15.994915 2.47626533 -2.03062150 0.08840348 6.000000 12.000000 6.35471118 0.09388466 0.07771447 1.000000 1.007825 9.86588163 1.97590743 -0.18994088 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.236642 -1.712757 Y(1) = -3.917704 -2.073160 Z(1) = -0.181308 -0.095944 X(2) = -7.239180 -3.830809 Y(2) = -4.081367 -2.159766 Z(2) = -0.590253 -0.312349 X(3) = -0.157597 -0.083397 Y(3) = -2.178790 -1.152966 Z(3) = -0.056465 -0.029880 X(4) = -7.934870 -4.198952 Y(4) = -2.124362 -1.124164 Z(4) = -0.276761 -0.146456 X(5) = -3.624919 -1.918225 Y(5) = -0.158825 -0.084047 Z(5) = 0.042273 0.022370 X(6) = -7.283441 -3.854231 Y(6) = 1.722904 0.911722 Z(6) = 0.330494 0.174890 X(7) = -2.468942 -1.306508 Y(7) = 2.054518 1.087204 Z(7) = 0.234251 0.123960 X(8) = -3.567957 -1.888082 Y(8) = 3.638073 1.925185 Z(8) = 0.320441 0.169570 X(9) = -0.394594 -0.208810 Y(9) = 2.190333 1.159074 Z(9) = 0.162574 0.086031 X(10) = -6.413971 -3.394127 Y(10) = -0.122643 -0.064900 Z(10) = 0.049526 0.026208 X(11) = -2.289319 -1.211456 Y(11) = -2.256369 -1.194019 Z(11) = -0.149535 -0.079130 X(12) = -10.008064 -5.296039 Y(12) = -1.897267 -1.003991 Z(12) = -0.251661 -0.133173 X(13) = 6.977246 3.692199 Y(13) = 4.020445 2.127528 Z(13) = -0.379831 -0.200998 X(14) = 2.393732 1.266708 Y(14) = 2.251659 1.191527 Z(14) = 0.032949 0.017436 X(15) = 7.809223 4.132463 Y(15) = 2.139544 1.132198 Z(15) = -0.174227 -0.092197 X(16) = 3.532143 1.869130 Y(16) = 0.140409 0.074301 Z(16) = 0.068215 0.036098 X(17) = 7.173226 3.795908 Y(17) = -1.795050 -0.949900 Z(17) = 0.272197 0.144040 X(18) = 2.476265 1.310383 Y(18) = -2.030622 -1.074559 Z(18) = 0.088403 0.046781 X(19) = 6.354711 3.362768 Y(19) = 0.093885 0.049682 Z(19) = 0.077714 0.041125 X(20) = 9.865882 5.220800 Y(20) = 1.975907 1.045605 Z(20) = -0.189941 -0.100512 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.71276 -0.00276 -0.00348 -1.71624 Y(1) -2.07316 -0.00024 0.00172 -2.07144 Z(1) -0.09594 -0.00182 -0.00338 -0.09932 X(2) -3.83081 -0.01946 -0.00602 -3.83683 Y(2) -2.15977 0.09267 0.01012 -2.14964 Z(2) -0.31235 0.01309 0.00040 -0.31195 X(3) -0.08340 -0.00616 -0.00354 -0.08694 Y(3) -1.15297 0.00051 0.00065 -1.15231 Z(3) -0.02988 -0.00127 0.00083 -0.02905 X(4) -4.19895 -0.01514 -0.00907 -4.20802 Y(4) -1.12416 -0.05194 -0.00723 -1.13140 Z(4) -0.14646 -0.00812 -0.00110 -0.14756 X(5) -1.91822 0.02532 -0.00618 -1.92440 Y(5) -0.08405 0.01089 0.00176 -0.08228 Z(5) 0.02237 0.00247 0.00052 0.02289 X(6) -3.85423 0.00173 -0.00700 -3.86123 Y(6) 0.91172 0.02698 0.00358 0.91530 Z(6) 0.17489 0.00471 0.00076 0.17565 X(7) -1.30651 -0.02098 -0.00497 -1.31148 Y(7) 1.08720 0.06115 0.00458 1.09179 Z(7) 0.12396 -0.00056 -0.00304 0.12092 X(8) -1.88808 0.03615 0.00004 -1.88804 Y(8) 1.92519 -0.05157 -0.00220 1.92298 Z(8) 0.16957 -0.00358 0.00160 0.17117 X(9) -0.20881 -0.00774 -0.00703 -0.21584 Y(9) 1.15907 -0.00088 0.00183 1.16090 Z(9) 0.08603 -0.00048 -0.00073 0.08530 X(10) -3.39413 -0.07465 -0.01587 -3.41000 Y(10) -0.06490 -0.08328 -0.00852 -0.07342 Z(10) 0.02621 -0.01151 -0.00143 0.02478 X(11) -1.21146 -0.02292 -0.00626 -1.21772 Y(11) -1.19402 0.00646 0.00059 -1.19343 Z(11) -0.07913 0.00508 0.00355 -0.07558 X(12) -5.29604 0.06418 -0.00074 -5.29678 Y(12) -1.00399 -0.00550 -0.00243 -1.00642 Z(12) -0.13317 0.00012 -0.00020 -0.13337 X(13) 3.69220 -0.00708 0.00198 3.69417 Y(13) 2.12753 -0.00895 -0.00218 2.12535 Z(13) -0.20100 0.00213 -0.00108 -0.20208 X(14) 1.26671 0.04445 0.00706 1.27377 Y(14) 1.19153 -0.03438 -0.00224 1.18928 Z(14) 0.01744 -0.00051 0.00018 0.01761 X(15) 4.13246 -0.00009 0.00615 4.13862 Y(15) 1.13220 0.01359 0.00133 1.13353 Z(15) -0.09220 -0.00014 -0.00021 -0.09241 X(16) 1.86913 -0.06616 0.00613 1.87526 Y(16) 0.07430 0.00209 -0.00441 0.06989 Z(16) 0.03610 -0.00005 -0.00005 0.03605 X(17) 3.79591 0.00243 0.00724 3.80314 Y(17) -0.94990 0.00315 0.00329 -0.94661 Z(17) 0.14404 -0.00300 -0.00047 0.14358 X(18) 1.31038 0.04515 0.00655 1.31694 Y(18) -1.07456 0.03249 0.00240 -1.07216 Z(18) 0.04678 0.00233 0.00077 0.04756 X(19) 3.36277 0.01415 0.01044 3.37321 Y(19) 0.04968 -0.01997 -0.00164 0.04804 Z(19) 0.04112 0.00020 -0.00049 0.04064 X(20) 5.22080 0.00968 0.00652 5.22732 Y(20) 1.04561 0.00741 0.00600 1.05161 Z(20) -0.10051 0.00046 0.00033 -0.10018 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 16 -494.62905902 -7.31e-04 1.12e-02 3.54e-03 o 3.00e-02 9.08e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7162405348 -2.0714417231 -0.0993222824 H -3.8368313961 -2.1496432927 -0.3119474286 H -0.0869414574 -1.1523144625 -0.0290475119 C -4.2080176673 -1.1313955513 -0.1475602017 C -1.9244027711 -0.0822844218 0.0228942265 H -3.8612344930 0.9153021123 0.1756474616 N -1.3114809733 1.0917881783 0.1209190845 H -1.8880371385 1.9229836140 0.1711745248 H -0.2158387591 1.1609034486 0.0853007681 C -3.4099996849 -0.0734213310 0.0247779366 N -1.2177152040 -1.1934279706 -0.0755834332 H -5.2967786800 -1.0064193794 -0.1333711864 H 3.6941745187 2.1253486366 -0.2020775198 O 1.2737712588 1.1892840958 0.0176110172 C 4.1386159515 1.1335307548 -0.0924074899 C 1.8752623014 0.0698882083 0.0360500106 H 3.8031441031 -0.9466126391 0.1435753449 O 1.3169380822 -1.0721603807 0.0475559964 C 3.3732058520 0.0480426681 0.0406372693 H 5.2273208698 1.0516068442 -0.1001833411 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.715872213727 -2.070533573705 -0.099232749416 H -3.836463074977 -2.148735143260 -0.311857895576 H -0.086573136350 -1.151406313131 -0.028957978939 C -4.207649346206 -1.130487401866 -0.147470668707 C -1.924034450008 -0.081376272441 0.022983759495 H -3.860866171960 0.916210261738 0.175736994563 N -1.311112652188 1.092696327665 0.121008617521 H -1.887668817434 1.923891763357 0.171264057801 H -0.215470438005 1.161811598034 0.085390301082 C -3.409631363791 -0.072513181584 0.024867469595 N -1.217346882869 -1.192519821151 -0.075493900195 H -5.296410358937 -1.005511229987 -0.133281653439 H 3.694542839776 2.126256786028 -0.201987986806 O 1.274139579847 1.190192245230 0.017700550163 C 4.138984272635 1.134438904238 -0.092317956892 C 1.875630622508 0.070796357665 0.036139543568 H 3.803512424152 -0.945704489745 0.143664877870 O 1.317306403255 -1.071252231255 0.047645529399 C 3.373574173062 0.048950817467 0.040726802256 H 5.227689190845 1.052514993588 -0.100093808139 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:28:20 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.715872213727 -2.070533573705 -0.099232749416 1.007825032230 H -3.836463074977 -2.148735143260 -0.311857895576 1.007825032230 H -0.086573136350 -1.151406313131 -0.028957978939 1.007825032230 C -4.207649346206 -1.130487401866 -0.147470668707 12.000000000000 C -1.924034450008 -0.081376272441 0.022983759495 12.000000000000 H -3.860866171960 0.916210261738 0.175736994563 1.007825032230 N -1.311112652188 1.092696327665 0.121008617521 14.003074004430 H -1.887668817434 1.923891763357 0.171264057801 1.007825032230 H -0.215470438005 1.161811598034 0.085390301082 1.007825032230 C -3.409631363791 -0.072513181584 0.024867469595 12.000000000000 N -1.217346882869 -1.192519821151 -0.075493900195 14.003074004430 H -5.296410358937 -1.005511229987 -0.133281653439 1.007825032230 H 3.694542839776 2.126256786028 -0.201987986806 1.007825032230 O 1.274139579847 1.190192245230 0.017700550163 15.994914619570 C 4.138984272635 1.134438904238 -0.092317956892 12.000000000000 C 1.875630622508 0.070796357665 0.036139543568 12.000000000000 H 3.803512424152 -0.945704489745 0.143664877870 1.007825032230 O 1.317306403255 -1.071252231255 0.047645529399 15.994914619570 C 3.373574173062 0.048950817467 0.040726802256 12.000000000000 H 5.227689190845 1.052514993588 -0.100093808139 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15277 B = 0.01646 C = 0.01488 [cm^-1] Rotational constants: A = 4579.83577 B = 493.57057 C = 446.23079 [MHz] Nuclear repulsion = 497.219909571536220 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421731 Total Blocks = 3114 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.520 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48660 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5014 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.375 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8899872311E-03. Reciprocal condition number of the overlap matrix is 3.6027129555E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63823806122411 -4.94638e+02 2.64272e-04 @DF-RKS iter 1: -494.62942163029510 8.81643e-03 1.07144e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62878581144651 6.35819e-04 2.26649e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62963207174988 -8.46260e-04 2.27366e-05 DIIS @DF-RKS iter 4: -494.62963880862208 -6.73687e-06 9.87999e-06 DIIS @DF-RKS iter 5: -494.62964021017257 -1.40155e-06 2.42337e-06 DIIS @DF-RKS iter 6: -494.62964031782076 -1.07648e-07 4.89871e-07 DIIS @DF-RKS iter 7: -494.62964032050490 -2.68415e-09 2.57344e-07 DIIS @DF-RKS iter 8: -494.62964032157430 -1.06940e-09 8.00917e-08 DIIS @DF-RKS iter 9: -494.62964032166497 -9.06653e-11 3.01714e-08 DIIS @DF-RKS iter 10: -494.62964032168088 -1.59162e-11 6.89110e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999133086 ; deviation = -8.669e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.081595 2A -19.077396 3A -14.353711 4A -14.346261 5A -10.306249 6A -10.265935 7A -10.239371 8A -10.237577 9A -10.172512 10A -10.167493 11A -1.023365 12A -0.983055 13A -0.935061 14A -0.883843 15A -0.813971 16A -0.751539 17A -0.673282 18A -0.610742 19A -0.602303 20A -0.556263 21A -0.542587 22A -0.503670 23A -0.490235 24A -0.478142 25A -0.448916 26A -0.432627 27A -0.425853 28A -0.418019 29A -0.399137 30A -0.387508 31A -0.380411 32A -0.348064 33A -0.309954 34A -0.273396 35A -0.252680 36A -0.243894 37A -0.242144 38A -0.234700 Virtual: 39A -0.071346 40A -0.006780 41A 0.032993 42A 0.043606 43A 0.059644 44A 0.076315 45A 0.105780 46A 0.127400 47A 0.128967 48A 0.134844 49A 0.142752 50A 0.169615 51A 0.214717 52A 0.225429 53A 0.247925 54A 0.277723 55A 0.299853 56A 0.328151 57A 0.330100 58A 0.350985 59A 0.373130 60A 0.385563 61A 0.413476 62A 0.431960 63A 0.443133 64A 0.456984 65A 0.479115 66A 0.482895 67A 0.488015 68A 0.498757 69A 0.513322 70A 0.514619 71A 0.528363 72A 0.542298 73A 0.548721 74A 0.571669 75A 0.599150 76A 0.609175 77A 0.610757 78A 0.633155 79A 0.644546 80A 0.654931 81A 0.671091 82A 0.685105 83A 0.714873 84A 0.725094 85A 0.735930 86A 0.743472 87A 0.766913 88A 0.780245 89A 0.788431 90A 0.840701 91A 0.869300 92A 0.884164 93A 0.926141 94A 0.929717 95A 0.934982 96A 0.949609 97A 0.972367 98A 0.974651 99A 0.987047 100A 1.012003 101A 1.021042 102A 1.024206 103A 1.044439 104A 1.059165 105A 1.076826 106A 1.079730 107A 1.109079 108A 1.115981 109A 1.163334 110A 1.185550 111A 1.226718 112A 1.260214 113A 1.290745 114A 1.322424 115A 1.331382 116A 1.358265 117A 1.419671 118A 1.435058 119A 1.437315 120A 1.452376 121A 1.467568 122A 1.483244 123A 1.486549 124A 1.511906 125A 1.521128 126A 1.532932 127A 1.542134 128A 1.577468 129A 1.592082 130A 1.615728 131A 1.627931 132A 1.631648 133A 1.651422 134A 1.658977 135A 1.672166 136A 1.676828 137A 1.704491 138A 1.720415 139A 1.724334 140A 1.740801 141A 1.766924 142A 1.832837 143A 1.856569 144A 1.879768 145A 1.885948 146A 1.894504 147A 1.931377 148A 1.963612 149A 1.967197 150A 1.974615 151A 2.036693 152A 2.053655 153A 2.061469 154A 2.101796 155A 2.125328 156A 2.135909 157A 2.154595 158A 2.185335 159A 2.195726 160A 2.234313 161A 2.263445 162A 2.271733 163A 2.311302 164A 2.329757 165A 2.381978 166A 2.404302 167A 2.413376 168A 2.439460 169A 2.446814 170A 2.481857 171A 2.598857 172A 2.642480 173A 2.666099 174A 2.695254 175A 2.701709 176A 2.738067 177A 2.791551 178A 2.834801 179A 2.864092 180A 2.933423 181A 2.975644 182A 3.060139 183A 3.173499 184A 3.197699 185A 3.250098 186A 3.389999 187A 3.395195 188A 3.514667 189A 3.650015 190A 3.717630 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62964032168088 => Energetics <= Nuclear Repulsion Energy = 497.2199095715362205 One-Electron Energy = -1658.7884459900278671 Two-Electron Energy = 721.3839091790106295 DFT Exchange-Correlation Energy = -54.4450130821998073 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6296403216808812 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 : 1.3740520 -3.8928078 -2.5187558 Dipole Y : -0.0273698 -0.1315143 -0.1588840 Dipole Z : 0.2654903 -0.2804552 -0.0149649 Magnitude : 2.5238064 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:29:02 2023 Module time: user time = 42.14 seconds = 0.70 minutes system time = 0.20 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1010.61 seconds = 16.84 minutes system time = 6.21 seconds = 0.10 minutes total time = 1024 seconds = 17.07 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:29:02 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.715872213727 -2.070533573705 -0.099232749416 1.007825032230 H -3.836463074977 -2.148735143260 -0.311857895576 1.007825032230 H -0.086573136350 -1.151406313131 -0.028957978939 1.007825032230 C -4.207649346206 -1.130487401866 -0.147470668707 12.000000000000 C -1.924034450008 -0.081376272441 0.022983759495 12.000000000000 H -3.860866171960 0.916210261738 0.175736994563 1.007825032230 N -1.311112652188 1.092696327665 0.121008617521 14.003074004430 H -1.887668817434 1.923891763357 0.171264057801 1.007825032230 H -0.215470438005 1.161811598034 0.085390301082 1.007825032230 C -3.409631363791 -0.072513181584 0.024867469595 12.000000000000 N -1.217346882869 -1.192519821151 -0.075493900195 14.003074004430 H -5.296410358937 -1.005511229987 -0.133281653439 1.007825032230 H 3.694542839776 2.126256786028 -0.201987986806 1.007825032230 O 1.274139579847 1.190192245230 0.017700550163 15.994914619570 C 4.138984272635 1.134438904238 -0.092317956892 12.000000000000 C 1.875630622508 0.070796357665 0.036139543568 12.000000000000 H 3.803512424152 -0.945704489745 0.143664877870 1.007825032230 O 1.317306403255 -1.071252231255 0.047645529399 15.994914619570 C 3.373574173062 0.048950817467 0.040726802256 12.000000000000 H 5.227689190845 1.052514993588 -0.100093808139 1.007825032230 Nuclear repulsion = 497.219909571536220 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421731 Total Blocks = 3114 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001367973335 0.001644078692 0.000151644269 2 -0.000163758500 -0.002042695289 -0.000181085709 3 0.002000970279 -0.000116569958 0.000091114515 4 0.002796335124 0.000723325243 0.000171816600 5 -0.000664539948 -0.000786615999 0.000031491711 6 -0.000751804240 0.001786205348 0.000204492427 7 0.001048959880 0.001659614866 0.000437859635 8 -0.000430118114 0.000418640674 0.000175739042 9 0.000145712402 0.000142398216 0.000122563206 10 0.000417754955 -0.001338653208 -0.000400803956 11 -0.000910114597 -0.003966111482 -0.000735914214 12 -0.002694723169 0.001074851051 0.000077318946 13 0.001224799273 0.000238736505 -0.000229353475 14 -0.004873827826 0.004902768111 0.000034264394 15 -0.000377876902 -0.000576238954 -0.000020692243 16 0.004865829472 -0.007584272664 0.000055868656 17 -0.002232516193 0.003108185125 -0.000005021787 18 -0.001673742595 0.002461558110 -0.000179202528 19 0.002112110819 -0.000944522397 0.000290331038 20 -0.001221680575 -0.000876780476 -0.000039864378 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:29:17 2023 Module time: user time = 14.83 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1025.44 seconds = 17.09 minutes system time = 6.33 seconds = 0.11 minutes total time = 1039 seconds = 17.32 minutes ----------------------------------------- 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 1.000000 1.007825 -3.24252855 -3.91274139 -0.18752272 1.000000 1.007825 -7.24986450 -4.06052094 -0.58932601 1.000000 1.007825 -0.16359952 -2.17584259 -0.05472265 6.000000 12.000000 -7.95130490 -2.13631158 -0.27867918 6.000000 12.000000 -3.63589817 -0.15377887 0.04343301 1.000000 1.007825 -7.29597967 1.73138647 0.33209479 7.000000 14.003074 -2.47764383 2.06489680 0.22867315 1.000000 1.007825 -3.56717708 3.63562853 0.32364216 1.000000 1.007825 -0.40718012 2.19550573 0.16136428 6.000000 12.000000 -6.44326947 -0.13703005 0.04699271 7.000000 14.003074 -2.30045221 -2.25353586 -0.14266280 1.000000 1.007825 -10.00876503 -1.90014084 -0.25186582 1.000000 1.007825 6.98167413 4.01804300 -0.38170198 8.000000 15.994915 2.40777485 2.24913738 0.03344919 6.000000 12.000000 7.82154671 2.14377884 -0.17445565 6.000000 12.000000 3.54442819 0.13378573 0.06829384 1.000000 1.007825 7.18759680 -1.78712248 0.27148727 8.000000 15.994915 2.48934833 -2.02437333 0.09003700 6.000000 12.000000 6.37513125 0.09250364 0.07696250 1.000000 1.007825 9.87890084 1.98896508 -0.18914988 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.242529 -1.715872 Y(1) = -3.912741 -2.070534 Z(1) = -0.187523 -0.099233 X(2) = -7.249865 -3.836463 Y(2) = -4.060521 -2.148735 Z(2) = -0.589326 -0.311858 X(3) = -0.163600 -0.086573 Y(3) = -2.175843 -1.151406 Z(3) = -0.054723 -0.028958 X(4) = -7.951305 -4.207649 Y(4) = -2.136312 -1.130487 Z(4) = -0.278679 -0.147471 X(5) = -3.635898 -1.924034 Y(5) = -0.153779 -0.081376 Z(5) = 0.043433 0.022984 X(6) = -7.295980 -3.860866 Y(6) = 1.731386 0.916210 Z(6) = 0.332095 0.175737 X(7) = -2.477644 -1.311113 Y(7) = 2.064897 1.092696 Z(7) = 0.228673 0.121009 X(8) = -3.567177 -1.887669 Y(8) = 3.635629 1.923892 Z(8) = 0.323642 0.171264 X(9) = -0.407180 -0.215470 Y(9) = 2.195506 1.161812 Z(9) = 0.161364 0.085390 X(10) = -6.443269 -3.409631 Y(10) = -0.137030 -0.072513 Z(10) = 0.046993 0.024867 X(11) = -2.300452 -1.217347 Y(11) = -2.253536 -1.192520 Z(11) = -0.142663 -0.075494 X(12) = -10.008765 -5.296410 Y(12) = -1.900141 -1.005511 Z(12) = -0.251866 -0.133282 X(13) = 6.981674 3.694543 Y(13) = 4.018043 2.126257 Z(13) = -0.381702 -0.201988 X(14) = 2.407775 1.274140 Y(14) = 2.249137 1.190192 Z(14) = 0.033449 0.017701 X(15) = 7.821547 4.138984 Y(15) = 2.143779 1.134439 Z(15) = -0.174456 -0.092318 X(16) = 3.544428 1.875631 Y(16) = 0.133786 0.070796 Z(16) = 0.068294 0.036140 X(17) = 7.187597 3.803512 Y(17) = -1.787122 -0.945704 Z(17) = 0.271487 0.143665 X(18) = 2.489348 1.317306 Y(18) = -2.024373 -1.071252 Z(18) = 0.090037 0.047646 X(19) = 6.375131 3.373574 Y(19) = 0.092504 0.048951 Z(19) = 0.076963 0.040727 X(20) = 9.878901 5.227689 Y(20) = 1.988965 1.052515 Z(20) = -0.189150 -0.100094 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.71587 -0.01127 -0.01254 -1.72842 Y(1) -2.07053 -0.01355 -0.00841 -2.07894 Z(1) -0.09923 -0.00125 -0.00174 -0.10097 X(2) -3.83646 0.00135 0.00443 -3.83203 Y(2) -2.14874 0.01683 0.01282 -2.13592 Z(2) -0.31186 0.00149 0.00016 -0.31170 X(3) -0.08657 -0.01649 -0.00820 -0.09478 Y(3) -1.15141 0.00096 0.00049 -1.15092 Z(3) -0.02896 -0.00075 -0.00044 -0.02940 X(4) -4.20765 -0.02304 -0.01077 -4.21842 Y(4) -1.13049 -0.00596 -0.00247 -1.13296 Z(4) -0.14747 -0.00142 -0.00025 -0.14772 X(5) -1.92403 0.00547 0.00183 -1.92220 Y(5) -0.08138 0.00648 -0.00178 -0.08315 Z(5) 0.02298 -0.00026 -0.00014 0.02284 X(6) -3.86087 0.00619 -0.00074 -3.86161 Y(6) 0.91621 -0.01472 0.00024 0.91645 Z(6) 0.17574 -0.00168 0.00064 0.17637 X(7) -1.31111 -0.00864 0.00016 -1.31095 Y(7) 1.09270 -0.01367 -0.00153 1.09117 Z(7) 0.12101 -0.00361 -0.00448 0.11653 X(8) -1.88767 0.00354 0.00301 -1.88466 Y(8) 1.92389 -0.00345 0.00036 1.92426 Z(8) 0.17126 -0.00145 0.00008 0.17134 X(9) -0.21547 -0.00120 -0.00555 -0.22102 Y(9) 1.16181 -0.00117 0.00165 1.16346 Z(9) 0.08539 -0.00101 -0.00128 0.08411 X(10) -3.40963 -0.00344 -0.01785 -3.42748 Y(10) -0.07251 0.01103 0.00226 -0.07026 Z(10) 0.02487 0.00330 0.00084 0.02571 X(11) -1.21735 0.00750 0.00628 -1.21106 Y(11) -1.19252 0.03268 0.02064 -1.17188 Z(11) -0.07549 0.00606 0.00575 -0.06975 X(12) -5.29641 0.02220 0.00620 -5.29021 Y(12) -1.00551 -0.00886 -0.00645 -1.01196 Z(12) -0.13328 -0.00064 -0.00027 -0.13356 X(13) 3.69454 -0.01009 -0.00845 3.68610 Y(13) 2.12626 -0.00197 -0.00844 2.11782 Z(13) -0.20199 0.00189 0.00244 -0.19955 X(14) 1.27414 0.04015 0.01392 1.28806 Y(14) 1.19019 -0.04039 -0.00344 1.18675 Z(14) 0.01770 -0.00028 -0.00025 0.01746 X(15) 4.13898 0.00311 0.00281 4.14180 Y(15) 1.13444 0.00475 0.01009 1.14453 Z(15) -0.09232 0.00017 -0.00016 -0.09248 X(16) 1.87563 -0.04009 0.00005 1.87568 Y(16) 0.07080 0.06248 0.01489 0.08569 Z(16) 0.03614 -0.00046 -0.00023 0.03591 X(17) 3.80351 0.01839 0.00364 3.80716 Y(17) -0.94570 -0.02561 -0.00475 -0.95046 Z(17) 0.14366 0.00004 -0.00213 0.14154 X(18) 1.31731 0.01379 0.00309 1.32040 Y(18) -1.07125 -0.02028 -0.01197 -1.08322 Z(18) 0.04765 0.00148 0.00184 0.04949 X(19) 3.37357 -0.01740 0.00330 3.37688 Y(19) 0.04895 0.00778 -0.00383 0.04512 Z(19) 0.04073 -0.00239 -0.00085 0.03988 X(20) 5.22769 0.01007 0.00226 5.22995 Y(20) 1.05251 0.00722 0.00999 1.06251 Z(20) -0.10009 0.00033 0.00068 -0.09942 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 17 -494.62964032 -5.81e-04 7.58e-03 1.92e-03 o 3.90e-02 1.24e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7284152156 -2.0789407979 -0.1009714210 H -3.8320342249 -2.1359185855 -0.3116994707 H -0.0947780199 -1.1509161049 -0.0293984944 C -4.2184162109 -1.1329587252 -0.1477237901 C -1.9222014963 -0.0831534194 0.0228435563 H -3.8616078479 0.9164516584 0.1763740814 N -1.3109488807 1.0911651391 0.1165293425 H -1.8846552574 1.9242567510 0.1713443771 H -0.2210215330 1.1634613918 0.0841056915 C -3.4274776558 -0.0702570133 0.0257053013 N -1.2110633907 -1.1718761888 -0.0697454972 H -5.2902103729 -1.0119642932 -0.1335563937 H 3.6860973398 2.1178166629 -0.1995500248 O 1.2880637538 1.1867479211 0.0174552249 C 4.1417972895 1.1445280784 -0.0924754499 C 1.8756841007 0.0856871850 0.0359081702 H 3.8071562640 -0.9504566258 0.1415393115 O 1.3203997623 -1.0832177348 0.0494903584 C 3.3768788546 0.0451238699 0.0398752676 H 5.2299527820 1.0625095890 -0.0994181718 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.729112781635 -2.080690366333 -0.101196060925 H -3.832731790919 -2.137668153855 -0.311924110620 H -0.095475585908 -1.152665673250 -0.029623134331 C -4.219113776908 -1.134708293614 -0.147948430091 C -1.922899062317 -0.084902987809 0.022618916355 H -3.862305413873 0.914702090052 0.176149441463 N -1.311646446683 1.089415570729 0.116304702515 H -1.885352823385 1.922507182589 0.171119737151 H -0.221719098999 1.161711823440 0.083881051504 C -3.428175221825 -0.072006581654 0.025480661352 N -1.211760956688 -1.173625757221 -0.069970137144 H -5.290907938880 -1.013713861639 -0.133781033627 H 3.685399773774 2.116067094521 -0.199774664798 O 1.287366187819 1.184998352715 0.017230584936 C 4.141099723543 1.142778509992 -0.092700089852 C 1.874986534709 0.083937616554 0.035683530238 H 3.806458698002 -0.952206194201 0.141314671566 O 1.319702196322 -1.084967303245 0.049265718437 C 3.376181288634 0.043374301534 0.039650627682 H 5.229255215961 1.060760020621 -0.099642811759 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:29:17 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.729112781635 -2.080690366333 -0.101196060925 1.007825032230 H -3.832731790919 -2.137668153855 -0.311924110620 1.007825032230 H -0.095475585908 -1.152665673250 -0.029623134331 1.007825032230 C -4.219113776908 -1.134708293614 -0.147948430091 12.000000000000 C -1.922899062317 -0.084902987809 0.022618916355 12.000000000000 H -3.862305413873 0.914702090052 0.176149441463 1.007825032230 N -1.311646446683 1.089415570729 0.116304702515 14.003074004430 H -1.885352823385 1.922507182589 0.171119737151 1.007825032230 H -0.221719098999 1.161711823440 0.083881051504 1.007825032230 C -3.428175221825 -0.072006581654 0.025480661352 12.000000000000 N -1.211760956688 -1.173625757221 -0.069970137144 14.003074004430 H -5.290907938880 -1.013713861639 -0.133781033627 1.007825032230 H 3.685399773774 2.116067094521 -0.199774664798 1.007825032230 O 1.287366187819 1.184998352715 0.017230584936 15.994914619570 C 4.141099723544 1.142778509992 -0.092700089852 12.000000000000 C 1.874986534709 0.083937616554 0.035683530238 12.000000000000 H 3.806458698002 -0.952206194201 0.141314671566 1.007825032230 O 1.319702196322 -1.084967303245 0.049265718437 15.994914619570 C 3.376181288634 0.043374301534 0.039650627682 12.000000000000 H 5.229255215961 1.060760020621 -0.099642811759 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15299 B = 0.01641 C = 0.01484 [cm^-1] Rotational constants: A = 4586.38097 B = 491.90765 C = 444.92499 [MHz] Nuclear repulsion = 496.884124922007800 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421738 Total Blocks = 3098 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.218 GiB; user supplied 47.521 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48661 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.6066 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.374 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9537189538E-03. Reciprocal condition number of the overlap matrix is 3.7261192472E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62847971590435 -4.94628e+02 8.22201e-04 @DF-RKS iter 1: -494.62506567469728 3.41404e-03 3.88338e-04 ADIIS/DIIS @DF-RKS iter 2: -494.61481726164095 1.02484e-02 9.40195e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62737207741480 -1.25548e-02 4.61206e-05 DIIS @DF-RKS iter 4: -494.62740200857951 -2.99312e-05 2.12613e-05 DIIS @DF-RKS iter 5: -494.62740890666009 -6.89808e-06 5.58361e-06 DIIS @DF-RKS iter 6: -494.62740938929005 -4.82630e-07 1.65969e-06 DIIS @DF-RKS iter 7: -494.62740943312372 -4.38337e-08 6.49819e-07 DIIS @DF-RKS iter 8: -494.62740943965821 -6.53449e-09 2.17304e-07 DIIS @DF-RKS iter 9: -494.62740944038336 -7.25151e-10 5.93535e-08 DIIS @DF-RKS iter 10: -494.62740944043469 -5.13296e-11 2.61482e-08 DIIS @DF-RKS iter 11: -494.62740944044515 -1.04592e-11 5.58630e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999105911 ; deviation = -8.941e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.080764 2A -19.075380 3A -14.354567 4A -14.350801 5A -10.307335 6A -10.264213 7A -10.241129 8A -10.236374 9A -10.170769 10A -10.166832 11A -1.022543 12A -0.987472 13A -0.933087 14A -0.885222 15A -0.815501 16A -0.747672 17A -0.673346 18A -0.611618 19A -0.599264 20A -0.558868 21A -0.545037 22A -0.504628 23A -0.485718 24A -0.481093 25A -0.449297 26A -0.434733 27A -0.428497 28A -0.415338 29A -0.401022 30A -0.386162 31A -0.379842 32A -0.349658 33A -0.312066 34A -0.275015 35A -0.248752 36A -0.242767 37A -0.239961 38A -0.233806 Virtual: 39A -0.070530 40A -0.005959 41A 0.030598 42A 0.041921 43A 0.057913 44A 0.075989 45A 0.107506 46A 0.127701 47A 0.129380 48A 0.137536 49A 0.138757 50A 0.170436 51A 0.209355 52A 0.224212 53A 0.248739 54A 0.275508 55A 0.299551 56A 0.324556 57A 0.328019 58A 0.349927 59A 0.371080 60A 0.389048 61A 0.411758 62A 0.430305 63A 0.437350 64A 0.458934 65A 0.479788 66A 0.484267 67A 0.490225 68A 0.498879 69A 0.513459 70A 0.516106 71A 0.530912 72A 0.543467 73A 0.548497 74A 0.571676 75A 0.595188 76A 0.609373 77A 0.610533 78A 0.632012 79A 0.648094 80A 0.658198 81A 0.672617 82A 0.684940 83A 0.716682 84A 0.723717 85A 0.736647 86A 0.742672 87A 0.766397 88A 0.781034 89A 0.786437 90A 0.840245 91A 0.868143 92A 0.883485 93A 0.922234 94A 0.930308 95A 0.935067 96A 0.944845 97A 0.969522 98A 0.973206 99A 0.985908 100A 1.010792 101A 1.021347 102A 1.026790 103A 1.043479 104A 1.058957 105A 1.076747 106A 1.079599 107A 1.109004 108A 1.114243 109A 1.164241 110A 1.184501 111A 1.224057 112A 1.259606 113A 1.292640 114A 1.323667 115A 1.330303 116A 1.353975 117A 1.419701 118A 1.435872 119A 1.439083 120A 1.450224 121A 1.468656 122A 1.478441 123A 1.483342 124A 1.512494 125A 1.522243 126A 1.532474 127A 1.543338 128A 1.574900 129A 1.592173 130A 1.612571 131A 1.628396 132A 1.632634 133A 1.650709 134A 1.658361 135A 1.673494 136A 1.680123 137A 1.702549 138A 1.719178 139A 1.724686 140A 1.741363 141A 1.761610 142A 1.840272 143A 1.854909 144A 1.879543 145A 1.883687 146A 1.897412 147A 1.921064 148A 1.958958 149A 1.964927 150A 1.982346 151A 2.031550 152A 2.049134 153A 2.064714 154A 2.105187 155A 2.127482 156A 2.138055 157A 2.141020 158A 2.174067 159A 2.200226 160A 2.238272 161A 2.251745 162A 2.270941 163A 2.309686 164A 2.329053 165A 2.397028 166A 2.405067 167A 2.411431 168A 2.444891 169A 2.448813 170A 2.486645 171A 2.612136 172A 2.655180 173A 2.681282 174A 2.696340 175A 2.712082 176A 2.740734 177A 2.789514 178A 2.828886 179A 2.862232 180A 2.918555 181A 2.970985 182A 3.064947 183A 3.174050 184A 3.203013 185A 3.239461 186A 3.367801 187A 3.408250 188A 3.525476 189A 3.646019 190A 3.707921 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62740944044515 => Energetics <= Nuclear Repulsion Energy = 496.8841249220077998 One-Electron Energy = -1658.1060113722946880 Two-Electron Energy = 721.0407708211334921 DFT Exchange-Correlation Energy = -54.4462938112915680 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6274094404450921 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 : 1.2906715 -3.9142267 -2.6235552 Dipole Y : 0.0325326 -0.1503911 -0.1178585 Dipole Z : 0.2639253 -0.2843154 -0.0203901 Magnitude : 2.6262803 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:30:03 2023 Module time: user time = 44.96 seconds = 0.75 minutes system time = 0.23 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 1070.55 seconds = 17.84 minutes system time = 6.57 seconds = 0.11 minutes total time = 1085 seconds = 18.08 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:30:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.729112781635 -2.080690366333 -0.101196060925 1.007825032230 H -3.832731790919 -2.137668153855 -0.311924110620 1.007825032230 H -0.095475585908 -1.152665673250 -0.029623134331 1.007825032230 C -4.219113776908 -1.134708293614 -0.147948430091 12.000000000000 C -1.922899062317 -0.084902987809 0.022618916355 12.000000000000 H -3.862305413873 0.914702090052 0.176149441463 1.007825032230 N -1.311646446683 1.089415570729 0.116304702515 14.003074004430 H -1.885352823385 1.922507182589 0.171119737151 1.007825032230 H -0.221719098999 1.161711823440 0.083881051504 1.007825032230 C -3.428175221825 -0.072006581654 0.025480661352 12.000000000000 N -1.211760956688 -1.173625757221 -0.069970137144 14.003074004430 H -5.290907938880 -1.013713861639 -0.133781033627 1.007825032230 H 3.685399773774 2.116067094521 -0.199774664798 1.007825032230 O 1.287366187819 1.184998352715 0.017230584936 15.994914619570 C 4.141099723544 1.142778509992 -0.092700089852 12.000000000000 C 1.874986534709 0.083937616554 0.035683530238 12.000000000000 H 3.806458698002 -0.952206194201 0.141314671566 1.007825032230 O 1.319702196322 -1.084967303245 0.049265718437 15.994914619570 C 3.376181288634 0.043374301534 0.039650627682 12.000000000000 H 5.229255215961 1.060760020621 -0.099642811759 1.007825032230 Nuclear repulsion = 496.884124922007800 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421738 Total Blocks = 3098 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.013085793267 -0.021419236949 -0.000658111829 2 -0.001293562104 0.003884084428 0.000688865754 3 -0.006341756740 -0.001775303842 -0.000617499148 4 -0.007864222499 -0.005354200806 -0.000790760219 5 0.013934493174 -0.014412265860 -0.001104595007 6 0.002455153730 -0.002885097951 -0.000552998377 7 0.001024580771 -0.003649889361 -0.000157151740 8 -0.000697410317 0.000618474853 0.000255429229 9 0.001818716654 0.000417739977 0.000157128577 10 -0.013519127177 0.004568637064 0.000490303960 11 0.015862713388 0.038443021864 0.002187875779 12 0.009396072460 0.000600108850 0.000082131156 13 0.003830767052 -0.007937508191 0.000591730957 14 0.007257297431 -0.013669547805 0.000397523640 15 0.002949756667 0.018652232334 -0.002154532479 16 -0.002712367099 0.032673794317 -0.000701837092 17 -0.001573559125 0.002099260373 0.000081619668 18 -0.006744917070 -0.017013485652 0.000309762987 19 -0.003206582194 -0.012183296307 0.001412627428 20 -0.001495337103 -0.001717161615 0.000137400381 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:30:17 2023 Module time: user time = 14.82 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 1085.37 seconds = 18.09 minutes system time = 6.69 seconds = 0.11 minutes total time = 1099 seconds = 18.32 minutes ----------------------------------------- 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 1.000000 1.007825 -3.26754960 -3.93193494 -0.19123284 1.000000 1.007825 -7.24281340 -4.03960736 -0.58945114 1.000000 1.007825 -0.18042271 -2.17822244 -0.05597961 6.000000 12.000000 -7.97296953 -2.14428791 -0.27958201 6.000000 12.000000 -3.63375259 -0.16044339 0.04274356 1.000000 1.007825 -7.29869945 1.72853644 0.33287420 7.000000 14.003074 -2.47865256 2.05869707 0.21978403 1.000000 1.007825 -3.56280049 3.63301205 0.32336944 1.000000 1.007825 -0.41898837 2.19531718 0.15851221 6.000000 12.000000 -6.47831228 -0.13607272 0.04815147 7.000000 14.003074 -2.28989634 -2.21783125 -0.13222440 1.000000 1.007825 -9.99836696 -1.91564157 -0.25280951 1.000000 1.007825 6.96439624 3.99878727 -0.37751940 8.000000 15.994915 2.43276952 2.23932235 0.03256109 6.000000 12.000000 7.82554434 2.15953841 -0.17517778 6.000000 12.000000 3.54321104 0.15861911 0.06743210 1.000000 1.007825 7.19316445 -1.79940892 0.26704603 8.000000 15.994915 2.49387572 -2.05029106 0.09309872 6.000000 12.000000 6.38005799 0.08196555 0.07492883 1.000000 1.007825 9.88186020 2.00454592 -0.18829762 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.267550 -1.729113 Y(1) = -3.931935 -2.080690 Z(1) = -0.191233 -0.101196 X(2) = -7.242813 -3.832732 Y(2) = -4.039607 -2.137668 Z(2) = -0.589451 -0.311924 X(3) = -0.180423 -0.095476 Y(3) = -2.178222 -1.152666 Z(3) = -0.055980 -0.029623 X(4) = -7.972970 -4.219114 Y(4) = -2.144288 -1.134708 Z(4) = -0.279582 -0.147948 X(5) = -3.633753 -1.922899 Y(5) = -0.160443 -0.084903 Z(5) = 0.042744 0.022619 X(6) = -7.298699 -3.862305 Y(6) = 1.728536 0.914702 Z(6) = 0.332874 0.176149 X(7) = -2.478653 -1.311646 Y(7) = 2.058697 1.089416 Z(7) = 0.219784 0.116305 X(8) = -3.562800 -1.885353 Y(8) = 3.633012 1.922507 Z(8) = 0.323369 0.171120 X(9) = -0.418988 -0.221719 Y(9) = 2.195317 1.161712 Z(9) = 0.158512 0.083881 X(10) = -6.478312 -3.428175 Y(10) = -0.136073 -0.072007 Z(10) = 0.048151 0.025481 X(11) = -2.289896 -1.211761 Y(11) = -2.217831 -1.173626 Z(11) = -0.132224 -0.069970 X(12) = -9.998367 -5.290908 Y(12) = -1.915642 -1.013714 Z(12) = -0.252810 -0.133781 X(13) = 6.964396 3.685400 Y(13) = 3.998787 2.116067 Z(13) = -0.377519 -0.199775 X(14) = 2.432770 1.287366 Y(14) = 2.239322 1.184998 Z(14) = 0.032561 0.017231 X(15) = 7.825544 4.141100 Y(15) = 2.159538 1.142779 Z(15) = -0.175178 -0.092700 X(16) = 3.543211 1.874987 Y(16) = 0.158619 0.083938 Z(16) = 0.067432 0.035684 X(17) = 7.193164 3.806459 Y(17) = -1.799409 -0.952206 Z(17) = 0.267046 0.141315 X(18) = 2.493876 1.319702 Y(18) = -2.050291 -1.084967 Z(18) = 0.093099 0.049266 X(19) = 6.380058 3.376181 Y(19) = 0.081966 0.043374 Z(19) = 0.074929 0.039651 X(20) = 9.881860 5.229255 Y(20) = 2.004546 1.060760 Z(20) = -0.188298 -0.099643 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72911 0.10781 0.00677 -1.72234 Y(1) -2.08069 0.17647 0.00711 -2.07358 Z(1) -0.10120 0.00542 -0.00064 -0.10183 X(2) -3.83273 0.01066 -0.00458 -3.83731 Y(2) -2.13767 -0.03200 -0.00518 -2.14284 Z(2) -0.31192 -0.00568 -0.00026 -0.31218 X(3) -0.09548 0.05225 0.00100 -0.09447 Y(3) -1.15267 0.01463 0.00258 -1.15009 Z(3) -0.02962 0.00509 0.00099 -0.02864 X(4) -4.21911 0.06479 0.00333 -4.21578 Y(4) -1.13471 0.04411 0.00389 -1.13082 Z(4) -0.14795 0.00651 0.00034 -0.14761 X(5) -1.92290 -0.11480 -0.00326 -1.92616 Y(5) -0.08490 0.11874 0.00363 -0.08127 Z(5) 0.02262 0.00910 0.00025 0.02286 X(6) -3.86231 -0.02023 -0.00145 -3.86375 Y(6) 0.91470 0.02377 -0.00122 0.91348 Z(6) 0.17615 0.00456 -0.00048 0.17567 X(7) -1.31165 -0.00844 -0.00231 -1.31395 Y(7) 1.08942 0.03007 0.00277 1.09219 Z(7) 0.11630 0.00129 0.00154 0.11785 X(8) -1.88535 0.00575 -0.00233 -1.88768 Y(8) 1.92251 -0.00510 0.00115 1.92366 Z(8) 0.17112 -0.00210 0.00072 0.17184 X(9) -0.22172 -0.01498 -0.00018 -0.22189 Y(9) 1.16171 -0.00344 -0.00012 1.16159 Z(9) 0.08388 -0.00129 0.00054 0.08442 X(10) -3.42818 0.11138 0.00777 -3.42041 Y(10) -0.07201 -0.03764 0.00037 -0.07164 Z(10) 0.02548 -0.00404 -0.00008 0.02540 X(11) -1.21176 -0.13069 -0.00504 -1.21680 Y(11) -1.17363 -0.31672 -0.00954 -1.18317 Z(11) -0.06997 -0.01803 -0.00115 -0.07112 X(12) -5.29091 -0.07741 -0.00501 -5.29592 Y(12) -1.01371 -0.00494 0.00364 -1.01007 Z(12) -0.13378 -0.00068 0.00016 -0.13362 X(13) 3.68540 -0.03156 0.00680 3.69220 Y(13) 2.11607 0.06539 0.00643 2.12250 Z(13) -0.19977 -0.00488 -0.00181 -0.20159 X(14) 1.28737 -0.05979 -0.00369 1.28368 Y(14) 1.18500 0.11262 0.00418 1.18918 Z(14) 0.01723 -0.00328 0.00032 0.01755 X(15) 4.14110 -0.02430 0.00268 4.14378 Y(15) 1.14278 -0.15367 -0.00385 1.13893 Z(15) -0.09270 0.01775 0.00003 -0.09267 X(16) 1.87499 0.02235 0.00058 1.87557 Y(16) 0.08394 -0.26919 -0.00771 0.07622 Z(16) 0.03568 0.00578 0.00040 0.03608 X(17) 3.80646 0.01296 0.00505 3.81151 Y(17) -0.95221 -0.01730 0.00247 -0.94973 Z(17) 0.14131 -0.00067 0.00154 0.14285 X(18) 1.31970 0.05557 0.00322 1.32292 Y(18) -1.08497 0.14017 0.00675 -1.07822 Z(18) 0.04927 -0.00255 -0.00066 0.04861 X(19) 3.37618 0.02642 0.00117 3.37735 Y(19) 0.04337 0.10037 0.00441 0.04779 Z(19) 0.03965 -0.01164 0.00034 0.03999 X(20) 5.22926 0.01232 0.00365 5.23290 Y(20) 1.06076 0.01415 -0.00177 1.05899 Z(20) -0.09964 -0.00113 -0.00008 -0.09972 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 18 -494.62740944 2.23e-03 3.84e-02 9.58e-03 o 1.80e-02 6.81e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7223428155 -2.0735783086 -0.1018339233 H -3.8373139547 -2.1428436759 -0.3121799072 H -0.0944711017 -1.1500868037 -0.0286363363 C -4.2157844700 -1.1308206648 -0.1476076762 C -1.9261594881 -0.0812703688 0.0228640920 H -3.8637535184 0.9134777922 0.1756650224 N -1.3139549541 1.0921876134 0.1178491945 H -1.8876783207 1.9236614771 0.1718406774 H -0.2218944443 1.1615889674 0.0844162281 C -3.4204083209 -0.0716407540 0.0254030975 N -1.2168034570 -1.1831697490 -0.0711234992 H -5.2959199258 -1.0100724938 -0.1336181936 H 3.6922028440 2.1224962293 -0.2015873748 O 1.2836769909 1.1891752431 0.0175502467 C 4.1437751675 1.1389272945 -0.0926708520 C 1.8755672132 0.0762232100 0.0360797108 H 3.8115070822 -0.9497335867 0.1428503346 O 1.3229212847 -1.0782220507 0.0486056666 C 3.3773531418 0.0477852166 0.0399887230 H 5.2329042810 1.0589942007 -0.0997222746 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.722670229297 -2.074309370460 -0.101946339735 H -3.837641368471 -2.143574737825 -0.312292323707 H -0.094798515521 -1.150817865548 -0.028748752776 C -4.216111883786 -1.131551726691 -0.147720092648 C -1.926486901961 -0.082001430667 0.022751675515 H -3.864080932212 0.912746730297 0.175552605889 N -1.314282367955 1.091456551522 0.117736777988 H -1.888005734484 1.922930415239 0.171728260973 H -0.222221858111 1.160857905543 0.084303811586 C -3.420735734691 -0.072371815854 0.025290681077 N -1.217130870834 -1.183900810909 -0.071235915655 H -5.296247339581 -1.010803555706 -0.133730610046 H 3.691875430141 2.121765167431 -0.201699791252 O 1.283349577090 1.188444181165 0.017437830218 C 4.143447753710 1.138196232626 -0.092783268511 C 1.875239799389 0.075492148104 0.035967294362 H 3.811179668397 -0.950464648616 0.142737918130 O 1.322593870931 -1.078953112625 0.048493250139 C 3.377025727939 0.047054154709 0.039876306521 H 5.232576867165 1.058263138816 -0.099834691094 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:30:18 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.722670229297 -2.074309370460 -0.101946339735 1.007825032230 H -3.837641368471 -2.143574737825 -0.312292323707 1.007825032230 H -0.094798515521 -1.150817865548 -0.028748752776 1.007825032230 C -4.216111883786 -1.131551726691 -0.147720092648 12.000000000000 C -1.926486901961 -0.082001430667 0.022751675515 12.000000000000 H -3.864080932212 0.912746730297 0.175552605889 1.007825032230 N -1.314282367955 1.091456551522 0.117736777988 14.003074004430 H -1.888005734484 1.922930415239 0.171728260973 1.007825032230 H -0.222221858111 1.160857905543 0.084303811586 1.007825032230 C -3.420735734691 -0.072371815854 0.025290681077 12.000000000000 N -1.217130870834 -1.183900810909 -0.071235915655 14.003074004430 H -5.296247339581 -1.010803555706 -0.133730610046 1.007825032230 H 3.691875430141 2.121765167431 -0.201699791252 1.007825032230 O 1.283349577090 1.188444181165 0.017437830218 15.994914619570 C 4.143447753710 1.138196232626 -0.092783268511 12.000000000000 C 1.875239799389 0.075492148104 0.035967294362 12.000000000000 H 3.811179668397 -0.950464648616 0.142737918130 1.007825032230 O 1.322593870931 -1.078953112625 0.048493250139 15.994914619570 C 3.377025727939 0.047054154709 0.039876306521 12.000000000000 H 5.232576867165 1.058263138816 -0.099834691094 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15275 B = 0.01641 C = 0.01484 [cm^-1] Rotational constants: A = 4579.44299 B = 491.92882 C = 444.87939 [MHz] Nuclear repulsion = 496.803844054399406 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421738 Total Blocks = 3099 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.520 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48660 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5679 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.374 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9183719806E-03. Reciprocal condition number of the overlap matrix is 3.6569296576E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62943244674096 -4.94629e+02 4.69419e-04 @DF-RKS iter 1: -494.62878138556050 6.51061e-04 2.18016e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62556656696154 3.21482e-03 5.28120e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62950286329027 -3.93630e-03 2.03843e-05 DIIS @DF-RKS iter 4: -494.62950751533191 -4.65204e-06 1.12652e-05 DIIS @DF-RKS iter 5: -494.62950967175345 -2.15642e-06 2.61446e-06 DIIS @DF-RKS iter 6: -494.62950978894105 -1.17188e-07 8.31689e-07 DIIS @DF-RKS iter 7: -494.62950979901319 -1.00721e-08 2.97203e-07 DIIS @DF-RKS iter 8: -494.62950980024982 -1.23663e-09 1.34746e-07 DIIS @DF-RKS iter 9: -494.62950980054654 -2.96723e-10 2.00356e-08 DIIS @DF-RKS iter 10: -494.62950980055200 -5.45697e-12 1.11688e-08 DIIS @DF-RKS iter 11: -494.62950980055359 -1.59162e-12 2.14606e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999134989 ; deviation = -8.650e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078494 2A -19.078411 3A -14.355245 4A -14.349410 5A -10.307769 6A -10.264580 7A -10.240542 8A -10.237608 9A -10.170960 10A -10.166716 11A -1.021852 12A -0.986009 13A -0.934582 14A -0.885648 15A -0.815517 16A -0.748450 17A -0.674230 18A -0.612215 19A -0.599790 20A -0.558051 21A -0.544239 22A -0.503590 23A -0.488919 24A -0.479787 25A -0.448705 26A -0.433910 27A -0.427882 28A -0.416140 29A -0.400718 30A -0.386288 31A -0.380355 32A -0.347475 33A -0.311655 34A -0.274983 35A -0.249950 36A -0.243131 37A -0.240388 38A -0.234403 Virtual: 39A -0.071699 40A -0.005343 41A 0.031862 42A 0.042443 43A 0.058040 44A 0.075858 45A 0.106884 46A 0.127448 47A 0.129507 48A 0.136405 49A 0.140448 50A 0.170115 51A 0.211793 52A 0.224202 53A 0.247315 54A 0.276380 55A 0.299960 56A 0.326020 57A 0.329942 58A 0.349853 59A 0.372027 60A 0.387909 61A 0.412445 62A 0.430601 63A 0.440648 64A 0.457213 65A 0.479140 66A 0.482832 67A 0.489585 68A 0.498428 69A 0.513369 70A 0.514182 71A 0.528789 72A 0.543056 73A 0.548506 74A 0.571799 75A 0.598344 76A 0.609352 77A 0.611379 78A 0.633254 79A 0.646055 80A 0.656167 81A 0.671830 82A 0.684730 83A 0.715750 84A 0.723883 85A 0.735921 86A 0.742977 87A 0.766122 88A 0.780655 89A 0.787097 90A 0.839707 91A 0.868176 92A 0.883200 93A 0.923527 94A 0.929455 95A 0.935309 96A 0.947466 97A 0.970496 98A 0.973848 99A 0.986222 100A 1.011135 101A 1.022047 102A 1.024451 103A 1.043758 104A 1.059276 105A 1.076943 106A 1.079881 107A 1.108219 108A 1.115406 109A 1.163211 110A 1.184716 111A 1.224755 112A 1.258333 113A 1.291910 114A 1.322291 115A 1.330468 116A 1.355311 117A 1.418521 118A 1.434924 119A 1.438310 120A 1.450692 121A 1.468232 122A 1.479550 123A 1.484648 124A 1.512256 125A 1.521221 126A 1.532423 127A 1.543618 128A 1.576083 129A 1.589713 130A 1.614674 131A 1.628150 132A 1.631448 133A 1.650891 134A 1.658757 135A 1.672879 136A 1.678533 137A 1.703465 138A 1.718368 139A 1.723881 140A 1.740202 141A 1.762945 142A 1.838729 143A 1.855500 144A 1.879826 145A 1.884885 146A 1.895972 147A 1.926646 148A 1.961109 149A 1.965970 150A 1.977994 151A 2.034191 152A 2.051817 153A 2.061929 154A 2.103626 155A 2.127010 156A 2.139666 157A 2.146943 158A 2.180849 159A 2.196499 160A 2.238170 161A 2.256820 162A 2.270075 163A 2.310301 164A 2.330477 165A 2.390815 166A 2.404912 167A 2.409844 168A 2.440806 169A 2.443739 170A 2.482248 171A 2.604990 172A 2.646766 173A 2.671088 174A 2.696784 175A 2.702243 176A 2.736910 177A 2.788888 178A 2.833412 179A 2.862729 180A 2.925098 181A 2.972798 182A 3.060195 183A 3.175654 184A 3.202503 185A 3.245383 186A 3.380823 187A 3.400430 188A 3.518587 189A 3.641441 190A 3.705006 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62950980055359 => Energetics <= Nuclear Repulsion Energy = 496.8038440543994056 One-Electron Energy = -1657.9461557776771770 Two-Electron Energy = 720.9571320588561321 DFT Exchange-Correlation Energy = -54.4443301361320309 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6295098005536488 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 : 1.2925158 -3.9081550 -2.6156392 Dipole Y : -0.0018254 -0.1430196 -0.1448450 Dipole Z : 0.2663176 -0.2847433 -0.0184257 Magnitude : 2.6197114 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:31:03 2023 Module time: user time = 45.06 seconds = 0.75 minutes system time = 0.21 seconds = 0.00 minutes total time = 45 seconds = 0.75 minutes Total time: user time = 1130.58 seconds = 18.84 minutes system time = 6.90 seconds = 0.11 minutes total time = 1145 seconds = 19.08 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:31:03 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.722670229297 -2.074309370460 -0.101946339735 1.007825032230 H -3.837641368471 -2.143574737825 -0.312292323707 1.007825032230 H -0.094798515521 -1.150817865548 -0.028748752776 1.007825032230 C -4.216111883786 -1.131551726691 -0.147720092648 12.000000000000 C -1.926486901961 -0.082001430667 0.022751675515 12.000000000000 H -3.864080932212 0.912746730297 0.175552605889 1.007825032230 N -1.314282367955 1.091456551522 0.117736777988 14.003074004430 H -1.888005734484 1.922930415239 0.171728260973 1.007825032230 H -0.222221858111 1.160857905543 0.084303811586 1.007825032230 C -3.420735734691 -0.072371815854 0.025290681077 12.000000000000 N -1.217130870834 -1.183900810909 -0.071235915655 14.003074004430 H -5.296247339581 -1.010803555706 -0.133730610046 1.007825032230 H 3.691875430141 2.121765167431 -0.201699791252 1.007825032230 O 1.283349577090 1.188444181165 0.017437830218 15.994914619570 C 4.143447753710 1.138196232626 -0.092783268511 12.000000000000 C 1.875239799389 0.075492148104 0.035967294362 12.000000000000 H 3.811179668397 -0.950464648616 0.142737918130 1.007825032230 O 1.322593870931 -1.078953112625 0.048493250139 15.994914619570 C 3.377025727939 0.047054154709 0.039876306521 12.000000000000 H 5.232576867165 1.058263138816 -0.099834691094 1.007825032230 Nuclear repulsion = 496.803844054399406 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421738 Total Blocks = 3099 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.005124336930 -0.008620405313 -0.000261011847 2 -0.000498854579 0.000163162414 0.000125691021 3 -0.001787094608 -0.000498538794 -0.000254904879 4 -0.002950982676 -0.000592540104 -0.000063255091 5 0.005600283897 -0.005293879261 -0.000452240300 6 0.001303454224 -0.001956221449 -0.000396004161 7 0.000130164717 -0.000137529429 0.000170728472 8 0.000011877390 -0.000447206272 0.000167403224 9 0.000508669326 0.000018994342 0.000150913475 10 -0.006589316712 0.002143125475 0.000218751393 11 0.006751040524 0.013893000258 0.000615709962 12 0.003422143560 0.000517533321 0.000035776172 13 0.001956453950 -0.002923037018 0.000072034553 14 0.001872887424 -0.002407013706 0.000138377467 15 0.001866058088 0.007425387528 -0.000916513515 16 -0.001329970101 0.009328238060 -0.000198053996 17 -0.000664044817 0.000414413983 0.000254030663 18 -0.002130546972 -0.006268133216 0.000070251708 19 -0.001423095236 -0.003722454285 0.000534348680 20 -0.000932931233 -0.001104575991 0.000039794642 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:31:18 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1145.49 seconds = 19.09 minutes system time = 6.99 seconds = 0.12 minutes total time = 1160 seconds = 19.33 minutes ----------------------------------------- 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 1.000000 1.007825 -3.25537494 -3.91987661 -0.19265066 1.000000 1.007825 -7.25209115 -4.05076918 -0.59014696 1.000000 1.007825 -0.17914323 -2.17473059 -0.05432727 6.000000 12.000000 -7.96729677 -2.13832286 -0.27915052 6.000000 12.000000 -3.64053263 -0.15496025 0.04299444 1.000000 1.007825 -7.30205469 1.72484134 0.33174635 7.000000 14.003074 -2.48363373 2.06255396 0.22249027 1.000000 1.007825 -3.56781376 3.63381184 0.32451938 1.000000 1.007825 -0.41993845 2.19370351 0.15931112 6.000000 12.000000 -6.46425369 -0.13676291 0.04779246 7.000000 14.003074 -2.30004400 -2.23724829 -0.13461637 1.000000 1.007825 -10.00845696 -1.91014189 -0.25271423 1.000000 1.007825 6.97663345 4.00955507 -0.38115737 8.000000 15.994915 2.42517922 2.24583402 0.03295272 6.000000 12.000000 7.82998147 2.15087916 -0.17533497 6.000000 12.000000 3.54368964 0.14265948 0.06796834 1.000000 1.007825 7.20208579 -1.79611788 0.26973557 8.000000 15.994915 2.49934019 -2.03892589 0.09163896 6.000000 12.000000 6.38165374 0.08891947 0.07535530 1.000000 1.007825 9.88813721 1.99982750 -0.18866022 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.255375 -1.722670 Y(1) = -3.919877 -2.074309 Z(1) = -0.192651 -0.101946 X(2) = -7.252091 -3.837641 Y(2) = -4.050769 -2.143575 Z(2) = -0.590147 -0.312292 X(3) = -0.179143 -0.094799 Y(3) = -2.174731 -1.150818 Z(3) = -0.054327 -0.028749 X(4) = -7.967297 -4.216112 Y(4) = -2.138323 -1.131552 Z(4) = -0.279151 -0.147720 X(5) = -3.640533 -1.926487 Y(5) = -0.154960 -0.082001 Z(5) = 0.042994 0.022752 X(6) = -7.302055 -3.864081 Y(6) = 1.724841 0.912747 Z(6) = 0.331746 0.175553 X(7) = -2.483634 -1.314282 Y(7) = 2.062554 1.091457 Z(7) = 0.222490 0.117737 X(8) = -3.567814 -1.888006 Y(8) = 3.633812 1.922930 Z(8) = 0.324519 0.171728 X(9) = -0.419938 -0.222222 Y(9) = 2.193704 1.160858 Z(9) = 0.159311 0.084304 X(10) = -6.464254 -3.420736 Y(10) = -0.136763 -0.072372 Z(10) = 0.047792 0.025291 X(11) = -2.300044 -1.217131 Y(11) = -2.237248 -1.183901 Z(11) = -0.134616 -0.071236 X(12) = -10.008457 -5.296247 Y(12) = -1.910142 -1.010804 Z(12) = -0.252714 -0.133731 X(13) = 6.976633 3.691875 Y(13) = 4.009555 2.121765 Z(13) = -0.381157 -0.201700 X(14) = 2.425179 1.283350 Y(14) = 2.245834 1.188444 Z(14) = 0.032953 0.017438 X(15) = 7.829981 4.143448 Y(15) = 2.150879 1.138196 Z(15) = -0.175335 -0.092783 X(16) = 3.543690 1.875240 Y(16) = 0.142659 0.075492 Z(16) = 0.067968 0.035967 X(17) = 7.202086 3.811180 Y(17) = -1.796118 -0.950465 Z(17) = 0.269736 0.142738 X(18) = 2.499340 1.322594 Y(18) = -2.038926 -1.078953 Z(18) = 0.091639 0.048493 X(19) = 6.381654 3.377026 Y(19) = 0.088919 0.047054 Z(19) = 0.075355 0.039876 X(20) = 9.888137 5.232577 Y(20) = 1.999828 1.058263 Z(20) = -0.188660 -0.099835 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72267 0.04222 0.00283 -1.71984 Y(1) -2.07431 0.07102 0.00588 -2.06842 Z(1) -0.10195 0.00215 -0.00162 -0.10356 X(2) -3.83764 0.00411 -0.00233 -3.83997 Y(2) -2.14357 -0.00134 0.00018 -2.14339 Z(2) -0.31229 -0.00104 -0.00037 -0.31266 X(3) -0.09480 0.01472 -0.00479 -0.09959 Y(3) -1.15082 0.00411 0.00241 -1.14841 Z(3) -0.02875 0.00210 0.00091 -0.02784 X(4) -4.21611 0.02431 0.00142 -4.21469 Y(4) -1.13155 0.00488 0.00203 -1.12952 Z(4) -0.14772 0.00052 0.00007 -0.14766 X(5) -1.92649 -0.04614 -0.00392 -1.93041 Y(5) -0.08200 0.04361 0.00169 -0.08031 Z(5) 0.02275 0.00373 -0.00001 0.02274 X(6) -3.86408 -0.01074 -0.00297 -3.86705 Y(6) 0.91275 0.01612 -0.00127 0.91148 Z(6) 0.17555 0.00326 -0.00003 0.17553 X(7) -1.31428 -0.00107 -0.00306 -1.31734 Y(7) 1.09146 0.00113 0.00101 1.09247 Z(7) 0.11774 -0.00141 -0.00076 0.11698 X(8) -1.88801 -0.00010 -0.00180 -1.88981 Y(8) 1.92293 0.00368 0.00153 1.92446 Z(8) 0.17173 -0.00138 0.00021 0.17194 X(9) -0.22222 -0.00419 -0.00312 -0.22534 Y(9) 1.16086 -0.00016 -0.00148 1.15937 Z(9) 0.08430 -0.00124 -0.00054 0.08376 X(10) -3.42074 0.05429 0.00455 -3.41618 Y(10) -0.07237 -0.01766 -0.00040 -0.07277 Z(10) 0.02529 -0.00180 0.00032 0.02561 X(11) -1.21713 -0.05562 -0.00660 -1.22373 Y(11) -1.18390 -0.11446 -0.00502 -1.18892 Z(11) -0.07124 -0.00507 0.00176 -0.06948 X(12) -5.29625 -0.02819 -0.00518 -5.30143 Y(12) -1.01080 -0.00426 -0.00123 -1.01203 Z(12) -0.13373 -0.00029 -0.00012 -0.13385 X(13) 3.69188 -0.01612 0.00099 3.69286 Y(13) 2.12177 0.02408 0.00175 2.12352 Z(13) -0.20170 -0.00059 -0.00032 -0.20202 X(14) 1.28335 -0.01543 0.00142 1.28477 Y(14) 1.18844 0.01983 0.00221 1.19065 Z(14) 0.01744 -0.00114 -0.00006 0.01738 X(15) 4.14345 -0.01537 0.00161 4.14506 Y(15) 1.13820 -0.06118 -0.00202 1.13618 Z(15) -0.09278 0.00755 0.00009 -0.09269 X(16) 1.87524 0.01096 0.00018 1.87542 Y(16) 0.07549 -0.07685 -0.00414 0.07135 Z(16) 0.03597 0.00163 0.00022 0.03619 X(17) 3.81118 0.00547 0.00683 3.81801 Y(17) -0.95046 -0.00341 -0.00060 -0.95107 Z(17) 0.14274 -0.00209 -0.00017 0.14257 X(18) 1.32259 0.01755 0.00518 1.32778 Y(18) -1.07895 0.05164 0.00177 -1.07718 Z(18) 0.04849 -0.00058 0.00006 0.04855 X(19) 3.37703 0.01172 0.00397 3.38100 Y(19) 0.04705 0.03067 0.00005 0.04711 Z(19) 0.03988 -0.00440 -0.00021 0.03967 X(20) 5.23258 0.00769 0.00488 5.23746 Y(20) 1.05826 0.00910 0.00278 1.06105 Z(20) -0.09983 -0.00033 0.00013 -0.09970 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 19 -494.62950980 -2.10e-03 1.39e-02 3.44e-03 o 1.29e-02 5.03e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7198386411 -2.0684243796 -0.1035624501 H -3.8399687977 -2.1433938660 -0.3126574044 H -0.0995928465 -1.1484051762 -0.0278380283 C -4.2146915224 -1.1295215302 -0.1476550604 C -1.9304107017 -0.0803110001 0.0227394703 H -3.8670510536 0.9114781647 0.1755275601 N -1.3173419298 1.0924651199 0.1169805183 H -1.8898074888 1.9244567038 0.1719410228 H -0.2253433388 1.1593747418 0.0837613284 C -3.4161849465 -0.0727733962 0.0256060489 N -1.2237342190 -1.1889223098 -0.0694805723 H -5.3014296820 -1.0120327492 -0.1338463719 H 3.6928637666 2.1235197043 -0.2020211942 O 1.2847674276 1.1906520958 0.0173771532 C 4.1450582575 1.1361759975 -0.0926903829 C 1.8754162885 0.0713525027 0.0361871728 H 3.8180086451 -0.9510678195 0.1425663577 O 1.3277752500 -1.0771814675 0.0485504309 C 3.3809962525 0.0471059615 0.0396709107 H 5.2374556254 1.0610450836 -0.0997034654 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.720255294728 -2.068311946631 -0.103687197955 H -3.840385451250 -2.143281433112 -0.312782152240 H -0.100009500052 -1.148292743273 -0.027962776109 C -4.215108175962 -1.129409097250 -0.147779808252 C -1.930827355265 -0.080198567160 0.022614722450 H -3.867467707186 0.911590597587 0.175402812278 N -1.317758583408 1.092577552812 0.116855770442 H -1.890224142419 1.924569136708 0.171816274929 H -0.225759992391 1.159487174746 0.083636580543 C -3.416601600082 -0.072660963225 0.025481301017 N -1.224150872623 -1.188809876875 -0.069605320152 H -5.301846335539 -1.011920316286 -0.133971119778 H 3.692447113001 2.123632137249 -0.202145942067 O 1.284350774049 1.190764528769 0.017252405389 C 4.144641603896 1.136288430454 -0.092815130768 C 1.874999634893 0.071464935655 0.036062424916 H 3.817591991511 -0.950955386565 0.142441609849 O 1.327358596381 -1.077069034527 0.048425683058 C 3.380579598956 0.047218394464 0.039546162844 H 5.237038971827 1.061157516529 -0.099828213307 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:31:18 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.720255294728 -2.068311946631 -0.103687197955 1.007825032230 H -3.840385451250 -2.143281433112 -0.312782152240 1.007825032230 H -0.100009500052 -1.148292743273 -0.027962776109 1.007825032230 C -4.215108175962 -1.129409097250 -0.147779808252 12.000000000000 C -1.930827355265 -0.080198567160 0.022614722450 12.000000000000 H -3.867467707186 0.911590597587 0.175402812278 1.007825032230 N -1.317758583408 1.092577552812 0.116855770442 14.003074004430 H -1.890224142419 1.924569136708 0.171816274929 1.007825032230 H -0.225759992391 1.159487174746 0.083636580543 1.007825032230 C -3.416601600082 -0.072660963225 0.025481301017 12.000000000000 N -1.224150872623 -1.188809876875 -0.069605320152 14.003074004430 H -5.301846335539 -1.011920316286 -0.133971119778 1.007825032230 H 3.692447113001 2.123632137249 -0.202145942067 1.007825032230 O 1.284350774049 1.190764528769 0.017252405389 15.994914619570 C 4.144641603896 1.136288430454 -0.092815130768 12.000000000000 C 1.874999634893 0.071464935655 0.036062424916 12.000000000000 H 3.817591991511 -0.950955386565 0.142441609849 1.007825032230 O 1.327358596381 -1.077069034527 0.048425683058 15.994914619570 C 3.380579598956 0.047218394464 0.039546162844 12.000000000000 H 5.237038971827 1.061157516529 -0.099828213307 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15255 B = 0.01639 C = 0.01483 [cm^-1] Rotational constants: A = 4573.26877 B = 491.49477 C = 444.46360 [MHz] Nuclear repulsion = 496.664995638928247 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421758 Total Blocks = 3108 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.218 GiB; user supplied 47.521 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48661 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.6011 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.373 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8867298973E-03. Reciprocal condition number of the overlap matrix is 3.5924440082E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63145984054182 -4.94631e+02 2.71507e-04 @DF-RKS iter 1: -494.62963619283187 1.82365e-03 1.00210e-04 ADIIS/DIIS @DF-RKS iter 2: -494.62900088610252 6.35307e-04 2.34643e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62979598381872 -7.95098e-04 1.39801e-05 DIIS @DF-RKS iter 4: -494.62979846417545 -2.48036e-06 7.48957e-06 DIIS @DF-RKS iter 5: -494.62979940828018 -9.44105e-07 1.45757e-06 DIIS @DF-RKS iter 6: -494.62979944431277 -3.60326e-08 4.35743e-07 DIIS @DF-RKS iter 7: -494.62979944710247 -2.78970e-09 1.41580e-07 DIIS @DF-RKS iter 8: -494.62979944741477 -3.12298e-10 4.52122e-08 DIIS @DF-RKS iter 9: -494.62979944744853 -3.37650e-11 9.14539e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999172810 ; deviation = -8.272e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.079455 2A -19.076981 3A -14.356605 4A -14.349558 5A -10.308694 6A -10.264123 7A -10.240704 8A -10.238785 9A -10.170295 10A -10.165919 11A -1.021623 12A -0.986766 13A -0.934670 14A -0.887312 15A -0.816297 16A -0.747689 17A -0.675818 18A -0.613834 19A -0.598548 20A -0.558236 21A -0.544563 22A -0.503044 23A -0.491272 24A -0.479150 25A -0.448130 26A -0.433675 27A -0.428789 28A -0.416016 29A -0.401064 30A -0.386052 31A -0.380417 32A -0.345839 33A -0.312006 34A -0.275853 35A -0.249949 36A -0.242672 37A -0.239986 38A -0.234149 Virtual: 39A -0.073102 40A -0.003766 41A 0.031858 42A 0.042632 43A 0.057849 44A 0.075195 45A 0.106978 46A 0.126639 47A 0.129955 48A 0.136331 49A 0.141661 50A 0.169994 51A 0.213090 52A 0.223723 53A 0.245492 54A 0.276562 55A 0.299694 56A 0.326544 57A 0.331596 58A 0.349040 59A 0.371863 60A 0.388677 61A 0.412411 62A 0.430111 63A 0.442548 64A 0.456465 65A 0.478287 66A 0.481759 67A 0.489798 68A 0.497594 69A 0.512561 70A 0.513202 71A 0.527253 72A 0.543191 73A 0.548229 74A 0.571995 75A 0.599481 76A 0.610190 77A 0.612187 78A 0.634403 79A 0.645706 80A 0.655003 81A 0.671101 82A 0.685456 83A 0.715528 84A 0.723330 85A 0.736438 86A 0.742984 87A 0.765916 88A 0.780964 89A 0.787153 90A 0.839110 91A 0.867912 92A 0.882432 93A 0.923559 94A 0.928590 95A 0.935802 96A 0.948680 97A 0.970811 98A 0.974170 99A 0.986172 100A 1.011053 101A 1.022321 102A 1.023656 103A 1.043734 104A 1.059816 105A 1.077137 106A 1.080471 107A 1.107399 108A 1.115781 109A 1.162379 110A 1.183838 111A 1.224591 112A 1.256527 113A 1.292200 114A 1.321273 115A 1.330067 116A 1.355776 117A 1.416722 118A 1.433752 119A 1.437475 120A 1.450362 121A 1.467796 122A 1.479651 123A 1.485235 124A 1.512096 125A 1.520788 126A 1.532271 127A 1.544403 128A 1.577639 129A 1.586552 130A 1.615523 131A 1.627368 132A 1.630403 133A 1.651702 134A 1.659140 135A 1.672651 136A 1.676939 137A 1.703506 138A 1.716624 139A 1.723161 140A 1.738615 141A 1.763310 142A 1.839540 143A 1.856236 144A 1.879165 145A 1.885868 146A 1.894835 147A 1.930428 148A 1.962201 149A 1.966410 150A 1.975275 151A 2.035760 152A 2.053246 153A 2.060473 154A 2.102308 155A 2.127288 156A 2.140253 157A 2.153013 158A 2.185670 159A 2.193893 160A 2.238217 161A 2.261823 162A 2.268839 163A 2.311615 164A 2.332608 165A 2.385471 166A 2.402091 167A 2.411841 168A 2.439118 169A 2.440901 170A 2.478401 171A 2.600573 172A 2.642232 173A 2.667055 174A 2.693630 175A 2.698435 176A 2.733402 177A 2.785639 178A 2.837080 179A 2.862758 180A 2.928880 181A 2.972856 182A 3.057211 183A 3.179326 184A 3.205325 185A 3.251281 186A 3.387117 187A 3.396878 188A 3.516211 189A 3.634332 190A 3.696105 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62979944744853 => Energetics <= Nuclear Repulsion Energy = 496.6649956389282465 One-Electron Energy = -1657.6572020596956918 Two-Electron Energy = 720.8066796857104919 DFT Exchange-Correlation Energy = -54.4442727123916939 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6297994474485904 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 : 1.2592079 -3.9163806 -2.6571726 Dipole Y : -0.0292902 -0.1325998 -0.1618900 Dipole Z : 0.2684258 -0.2876999 -0.0192741 Magnitude : 2.6621694 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:31:58 2023 Module time: user time = 39.05 seconds = 0.65 minutes system time = 0.21 seconds = 0.00 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 1184.69 seconds = 19.74 minutes system time = 7.21 seconds = 0.12 minutes total time = 1200 seconds = 20.00 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:31:58 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.720255294728 -2.068311946631 -0.103687197955 1.007825032230 H -3.840385451250 -2.143281433112 -0.312782152240 1.007825032230 H -0.100009500052 -1.148292743273 -0.027962776109 1.007825032230 C -4.215108175962 -1.129409097250 -0.147779808252 12.000000000000 C -1.930827355265 -0.080198567160 0.022614722450 12.000000000000 H -3.867467707186 0.911590597587 0.175402812278 1.007825032230 N -1.317758583408 1.092577552812 0.116855770442 14.003074004430 H -1.890224142419 1.924569136708 0.171816274929 1.007825032230 H -0.225759992391 1.159487174746 0.083636580543 1.007825032230 C -3.416601600082 -0.072660963225 0.025481301017 12.000000000000 N -1.224150872623 -1.188809876875 -0.069605320152 14.003074004430 H -5.301846335539 -1.011920316286 -0.133971119778 1.007825032230 H 3.692447113001 2.123632137249 -0.202145942067 1.007825032230 O 1.284350774049 1.190764528769 0.017252405389 15.994914619570 C 4.144641603896 1.136288430454 -0.092815130768 12.000000000000 C 1.874999634893 0.071464935655 0.036062424916 12.000000000000 H 3.817591991511 -0.950955386565 0.142441609849 1.007825032230 O 1.327358596381 -1.077069034527 0.048425683058 15.994914619570 C 3.380579598956 0.047218394464 0.039546162844 12.000000000000 H 5.237038971827 1.061157516529 -0.099828213307 1.007825032230 Nuclear repulsion = 496.664995638928247 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421758 Total Blocks = 3108 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000901409130 0.001364188040 -0.000000356400 2 -0.000649365591 -0.000086010872 0.000100798804 3 0.000395161888 0.000644809215 -0.000119867513 4 0.000992527148 0.000760132230 0.000094558973 5 0.001096307462 -0.001514695390 -0.000337553628 6 0.000181574197 -0.000953011247 -0.000258038995 7 -0.000487380411 0.001223381108 0.000287829632 8 0.000167160446 -0.000574818909 0.000164588144 9 -0.000395071322 -0.000392550277 0.000155715494 10 -0.000346164770 -0.000141997922 0.000055141938 11 -0.001720635268 -0.001266957322 -0.000085073906 12 -0.000957463066 0.000257170828 -0.000015602534 13 0.001139277143 -0.000579096049 -0.000193275261 14 0.000912568929 0.002412281442 -0.000000953814 15 -0.000827347441 0.002098860971 -0.000299055273 16 -0.004630048071 -0.001063277085 0.000041896950 17 -0.000101157742 -0.000454567508 0.000328107554 18 0.002317795637 -0.000761379480 0.000025633340 19 0.001022520332 -0.000170413402 0.000091050153 20 0.000980166663 -0.000873787582 0.000013194391 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:32:13 2023 Module time: user time = 14.88 seconds = 0.25 minutes system time = 0.13 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1199.57 seconds = 19.99 minutes system time = 7.34 seconds = 0.12 minutes total time = 1215 seconds = 20.25 minutes ----------------------------------------- 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 1.000000 1.007825 -3.25081137 -3.90854312 -0.19594041 1.000000 1.007825 -7.25727672 -4.05021492 -0.59107260 1.000000 1.007825 -0.18899057 -2.16995880 -0.05284199 6.000000 12.000000 -7.96540004 -2.13427388 -0.27926336 6.000000 12.000000 -3.64873490 -0.15155333 0.04273563 1.000000 1.007825 -7.30845477 1.72265657 0.33146328 7.000000 14.003074 -2.49020282 2.06467235 0.22082540 1.000000 1.007825 -3.57200594 3.63690858 0.32468570 1.000000 1.007825 -0.42662456 2.19111321 0.15805023 6.000000 12.000000 -6.45644130 -0.13730932 0.04815268 7.000000 14.003074 -2.31330989 -2.24652508 -0.13153499 1.000000 1.007825 -10.01903753 -1.91225226 -0.25316873 1.000000 1.007825 6.97771378 4.01308313 -0.38200047 8.000000 15.994915 2.42707121 2.25021884 0.03260232 6.000000 12.000000 7.83223752 2.14727393 -0.17539518 6.000000 12.000000 3.54323580 0.13504916 0.06814811 1.000000 1.007825 7.21420332 -1.79704524 0.26917563 8.000000 15.994915 2.50834422 -2.03536549 0.09151128 6.000000 12.000000 6.38836959 0.08922983 0.07473142 1.000000 1.007825 9.89656937 2.00529708 -0.18864798 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.250811 -1.720255 Y(1) = -3.908543 -2.068312 Z(1) = -0.195940 -0.103687 X(2) = -7.257277 -3.840385 Y(2) = -4.050215 -2.143281 Z(2) = -0.591073 -0.312782 X(3) = -0.188991 -0.100010 Y(3) = -2.169959 -1.148293 Z(3) = -0.052842 -0.027963 X(4) = -7.965400 -4.215108 Y(4) = -2.134274 -1.129409 Z(4) = -0.279263 -0.147780 X(5) = -3.648735 -1.930827 Y(5) = -0.151553 -0.080199 Z(5) = 0.042736 0.022615 X(6) = -7.308455 -3.867468 Y(6) = 1.722657 0.911591 Z(6) = 0.331463 0.175403 X(7) = -2.490203 -1.317759 Y(7) = 2.064672 1.092578 Z(7) = 0.220825 0.116856 X(8) = -3.572006 -1.890224 Y(8) = 3.636909 1.924569 Z(8) = 0.324686 0.171816 X(9) = -0.426625 -0.225760 Y(9) = 2.191113 1.159487 Z(9) = 0.158050 0.083637 X(10) = -6.456441 -3.416602 Y(10) = -0.137309 -0.072661 Z(10) = 0.048153 0.025481 X(11) = -2.313310 -1.224151 Y(11) = -2.246525 -1.188810 Z(11) = -0.131535 -0.069605 X(12) = -10.019038 -5.301846 Y(12) = -1.912252 -1.011920 Z(12) = -0.253169 -0.133971 X(13) = 6.977714 3.692447 Y(13) = 4.013083 2.123632 Z(13) = -0.382000 -0.202146 X(14) = 2.427071 1.284351 Y(14) = 2.250219 1.190765 Z(14) = 0.032602 0.017252 X(15) = 7.832238 4.144642 Y(15) = 2.147274 1.136288 Z(15) = -0.175395 -0.092815 X(16) = 3.543236 1.875000 Y(16) = 0.135049 0.071465 Z(16) = 0.068148 0.036062 X(17) = 7.214203 3.817592 Y(17) = -1.797045 -0.950955 Z(17) = 0.269176 0.142442 X(18) = 2.508344 1.327359 Y(18) = -2.035365 -1.077069 Z(18) = 0.091511 0.048426 X(19) = 6.388370 3.380580 Y(19) = 0.089230 0.047218 Z(19) = 0.074731 0.039546 X(20) = 9.896569 5.237039 Y(20) = 2.005297 1.061158 Z(20) = -0.188648 -0.099828 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72026 -0.00743 -0.00373 -1.72398 Y(1) -2.06831 -0.01124 -0.00288 -2.07119 Z(1) -0.10369 0.00000 -0.00168 -0.10537 X(2) -3.84039 0.00535 0.00252 -3.83787 Y(2) -2.14328 0.00071 0.00308 -2.14020 Z(2) -0.31278 -0.00083 -0.00076 -0.31354 X(3) -0.10001 -0.00326 -0.00756 -0.10757 Y(3) -1.14829 -0.00531 -0.00020 -1.14849 Z(3) -0.02796 0.00099 0.00101 -0.02695 X(4) -4.21511 -0.00818 -0.00318 -4.21829 Y(4) -1.12941 -0.00626 0.00027 -1.12914 Z(4) -0.14778 -0.00078 -0.00014 -0.14792 X(5) -1.93083 -0.00903 -0.00318 -1.93401 Y(5) -0.08020 0.01248 0.00459 -0.07561 Z(5) 0.02261 0.00278 0.00083 0.02345 X(6) -3.86747 -0.00150 -0.00229 -3.86975 Y(6) 0.91159 0.00785 0.00138 0.91297 Z(6) 0.17540 0.00213 0.00087 0.17627 X(7) -1.31776 0.00402 -0.00513 -1.32289 Y(7) 1.09258 -0.01008 0.00127 1.09385 Z(7) 0.11686 -0.00237 -0.00207 0.11478 X(8) -1.89022 -0.00138 0.00120 -1.88902 Y(8) 1.92457 0.00474 0.00027 1.92483 Z(8) 0.17182 -0.00136 -0.00124 0.17058 X(9) -0.22576 0.00325 -0.00087 -0.22663 Y(9) 1.15949 0.00323 -0.00078 1.15871 Z(9) 0.08364 -0.00128 -0.00170 0.08193 X(10) -3.41660 0.00285 -0.00129 -3.41789 Y(10) -0.07266 0.00117 -0.00055 -0.07321 Z(10) 0.02548 -0.00045 0.00012 0.02560 X(11) -1.22415 0.01418 0.00051 -1.22364 Y(11) -1.18881 0.01044 0.00411 -1.18470 Z(11) -0.06961 0.00070 0.00286 -0.06675 X(12) -5.30185 0.00789 0.00142 -5.30043 Y(12) -1.01192 -0.00212 -0.00408 -1.01600 Z(12) -0.13397 0.00013 -0.00023 -0.13420 X(13) 3.69245 -0.00939 -0.00668 3.68577 Y(13) 2.12363 0.00477 0.00002 2.12366 Z(13) -0.20215 0.00159 0.00147 -0.20068 X(14) 1.28435 -0.00752 0.00169 1.28604 Y(14) 1.19076 -0.01987 -0.00690 1.18386 Z(14) 0.01725 0.00001 -0.00041 0.01684 X(15) 4.14464 0.00682 0.00599 4.15063 Y(15) 1.13629 -0.01729 -0.00597 1.13032 Z(15) -0.09282 0.00246 0.00086 -0.09195 X(16) 1.87500 0.03815 0.00991 1.88491 Y(16) 0.07146 0.00876 -0.00126 0.07021 Z(16) 0.03606 -0.00035 0.00001 0.03607 X(17) 3.81759 0.00083 0.00612 3.82371 Y(17) -0.95096 0.00375 -0.00196 -0.95291 Z(17) 0.14244 -0.00270 -0.00216 0.14028 X(18) 1.32736 -0.01910 -0.00080 1.32655 Y(18) -1.07707 0.00627 0.00457 -1.07250 Z(18) 0.04843 -0.00021 0.00017 0.04859 X(19) 3.38058 -0.00842 0.00069 3.38127 Y(19) 0.04722 0.00140 -0.00031 0.04691 Z(19) 0.03955 -0.00075 -0.00092 0.03863 X(20) 5.23704 -0.00808 -0.00197 5.23507 Y(20) 1.06116 0.00720 0.00734 1.06850 Z(20) -0.09983 -0.00011 0.00009 -0.09974 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 20 -494.62979945 -2.90e-04 4.63e-03 1.03e-03 o 1.87e-02 6.13e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7239839399 -2.0711877259 -0.1053694965 H -3.8378663008 -2.1402048786 -0.3135425013 H -0.1075701905 -1.1484926067 -0.0269487650 C -4.2182901467 -1.1291405016 -0.1479241775 C -1.9340086302 -0.0756093895 0.0234483995 H -3.8697545659 0.9129684625 0.1762746411 N -1.3228903332 1.0938456934 0.1147818907 H -1.8890209356 1.9248347273 0.1705809049 H -0.2266312826 1.1587056832 0.0819329840 C -3.4178938914 -0.0732120373 0.0256030942 N -1.2236409023 -1.1847004203 -0.0667459531 H -5.3004288155 -1.0160001869 -0.1341985239 H 3.6857664117 2.1236552453 -0.2006806052 O 1.2860358444 1.1838598610 0.0168441853 C 4.1506300028 1.1303163191 -0.0919535987 C 1.8849132102 0.0702060290 0.0360736647 H 3.8237146763 -0.9529103874 0.1402789060 O 1.3265541499 -1.0724999346 0.0485907316 C 3.3812703203 0.0469052745 0.0386268907 H 5.2350658016 1.0684981110 -0.0997389011 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.724298429400 -2.071196913217 -0.105453394937 H -3.838180790348 -2.140214065909 -0.313626399791 H -0.107884680019 -1.148501793931 -0.027032663502 C -4.218604636253 -1.129149688835 -0.148008075969 C -1.934323119719 -0.075618576771 0.023364501026 H -3.870069055360 0.912959275214 0.176190742615 N -1.323204822661 1.093836506151 0.114697992249 H -1.889335425091 1.924825540051 0.170497006390 H -0.226945772089 1.158696495927 0.081849085491 C -3.418208380926 -0.073221224573 0.025519195684 N -1.223955391769 -1.184709607616 -0.066829851545 H -5.300743304968 -1.016009374163 -0.134282422344 H 3.685451922214 2.123646058029 -0.200764503673 O 1.285721354912 1.183850673716 0.016760286789 C 4.150315513260 1.130307131807 -0.092037497226 C 1.884598720660 0.070196841732 0.035989766189 H 3.823400186791 -0.952919574661 0.140195007486 O 1.326239660391 -1.072509121851 0.048506833173 C 3.380955830830 0.046896087184 0.038542992201 H 5.234751312095 1.068488923765 -0.099822799602 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:32:13 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.724298429400 -2.071196913217 -0.105453394937 1.007825032230 H -3.838180790348 -2.140214065909 -0.313626399791 1.007825032230 H -0.107884680019 -1.148501793931 -0.027032663502 1.007825032230 C -4.218604636253 -1.129149688835 -0.148008075969 12.000000000000 C -1.934323119719 -0.075618576771 0.023364501026 12.000000000000 H -3.870069055360 0.912959275214 0.176190742615 1.007825032230 N -1.323204822661 1.093836506151 0.114697992249 14.003074004430 H -1.889335425091 1.924825540051 0.170497006390 1.007825032230 H -0.226945772089 1.158696495927 0.081849085491 1.007825032230 C -3.418208380926 -0.073221224573 0.025519195684 12.000000000000 N -1.223955391769 -1.184709607616 -0.066829851545 14.003074004430 H -5.300743304968 -1.016009374163 -0.134282422344 1.007825032230 H 3.685451922214 2.123646058029 -0.200764503673 1.007825032230 O 1.285721354912 1.183850673716 0.016760286789 15.994914619570 C 4.150315513260 1.130307131807 -0.092037497226 12.000000000000 C 1.884598720660 0.070196841732 0.035989766189 12.000000000000 H 3.823400186791 -0.952919574661 0.140195007486 1.007825032230 O 1.326239660391 -1.072509121851 0.048506833173 15.994914619570 C 3.380955830830 0.046896087184 0.038542992201 12.000000000000 H 5.234751312095 1.068488923765 -0.099822799602 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15321 B = 0.01637 C = 0.01481 [cm^-1] Rotational constants: A = 4593.16026 B = 490.71341 C = 444.00245 [MHz] Nuclear repulsion = 496.798692176638667 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421769 Total Blocks = 3101 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.218 GiB; user supplied 47.521 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48661 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.6011 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.373 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8737567744E-03. Reciprocal condition number of the overlap matrix is 3.5670937203E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63528849889667 -4.94635e+02 2.48932e-04 @DF-RKS iter 1: -494.62953316892293 5.75533e-03 7.13684e-05 DIIS @DF-RKS iter 2: -494.62934790965494 1.85259e-04 1.31962e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62961816232030 -2.70253e-04 1.34620e-05 DIIS @DF-RKS iter 4: -494.62962012508194 -1.96276e-06 8.11535e-06 DIIS @DF-RKS iter 5: -494.62962109250702 -9.67425e-07 1.45217e-06 DIIS @DF-RKS iter 6: -494.62962111755468 -2.50477e-08 7.29331e-07 DIIS @DF-RKS iter 7: -494.62962112500981 -7.45513e-09 2.33685e-07 DIIS @DF-RKS iter 8: -494.62962112583062 -8.20819e-10 6.18726e-08 DIIS @DF-RKS iter 9: -494.62962112588912 -5.84919e-11 2.51267e-08 DIIS @DF-RKS iter 10: -494.62962112590037 -1.12550e-11 5.17096e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999195134 ; deviation = -8.049e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.076629 2A -19.075193 3A -14.356996 4A -14.350239 5A -10.308928 6A -10.262297 7A -10.241088 8A -10.238750 9A -10.170451 10A -10.165853 11A -1.020922 12A -0.987612 13A -0.932105 14A -0.887413 15A -0.816648 16A -0.748783 17A -0.676745 18A -0.614156 19A -0.599398 20A -0.558904 21A -0.544697 22A -0.502690 23A -0.490726 24A -0.479695 25A -0.448490 26A -0.433170 27A -0.429431 28A -0.416472 29A -0.401783 30A -0.385428 31A -0.379829 32A -0.343689 33A -0.312268 34A -0.275944 35A -0.250061 36A -0.241410 37A -0.239764 38A -0.231347 Virtual: 39A -0.073571 40A -0.004004 41A 0.031642 42A 0.042216 43A 0.057948 44A 0.075413 45A 0.107492 46A 0.126667 47A 0.132167 48A 0.135394 49A 0.141477 50A 0.169904 51A 0.213082 52A 0.222754 53A 0.246931 54A 0.276738 55A 0.303293 56A 0.325976 57A 0.332275 58A 0.350050 59A 0.373497 60A 0.387634 61A 0.413185 62A 0.429868 63A 0.443162 64A 0.456841 65A 0.479778 66A 0.481451 67A 0.489660 68A 0.498076 69A 0.512116 70A 0.512854 71A 0.527054 72A 0.544061 73A 0.548759 74A 0.572176 75A 0.600274 76A 0.611060 77A 0.612533 78A 0.633623 79A 0.646289 80A 0.654927 81A 0.671585 82A 0.683818 83A 0.716932 84A 0.722951 85A 0.736114 86A 0.743551 87A 0.765756 88A 0.780641 89A 0.787164 90A 0.839567 91A 0.867409 92A 0.882461 93A 0.924328 94A 0.928349 95A 0.936119 96A 0.950284 97A 0.970369 98A 0.974783 99A 0.986748 100A 1.010325 101A 1.023377 102A 1.024219 103A 1.044924 104A 1.060322 105A 1.077338 106A 1.081211 107A 1.107554 108A 1.116605 109A 1.163254 110A 1.186518 111A 1.226058 112A 1.257798 113A 1.292649 114A 1.323679 115A 1.331355 116A 1.355820 117A 1.415964 118A 1.434342 119A 1.437976 120A 1.449858 121A 1.467715 122A 1.478639 123A 1.486746 124A 1.512653 125A 1.521788 126A 1.532854 127A 1.545632 128A 1.578795 129A 1.587943 130A 1.616018 131A 1.627786 132A 1.633346 133A 1.653140 134A 1.660034 135A 1.672711 136A 1.678147 137A 1.703428 138A 1.716189 139A 1.725712 140A 1.737031 141A 1.764580 142A 1.839348 143A 1.855996 144A 1.879648 145A 1.885818 146A 1.896281 147A 1.927876 148A 1.960629 149A 1.968907 150A 1.976222 151A 2.039168 152A 2.052085 153A 2.062137 154A 2.103973 155A 2.128852 156A 2.142402 157A 2.154498 158A 2.184656 159A 2.194000 160A 2.240289 161A 2.260833 162A 2.269630 163A 2.312476 164A 2.333134 165A 2.385681 166A 2.406763 167A 2.413792 168A 2.438967 169A 2.440283 170A 2.485632 171A 2.605107 172A 2.644531 173A 2.665145 174A 2.688695 175A 2.697340 176A 2.733554 177A 2.785474 178A 2.836929 179A 2.863102 180A 2.927219 181A 2.981598 182A 3.054531 183A 3.176358 184A 3.203666 185A 3.245561 186A 3.393823 187A 3.402414 188A 3.513580 189A 3.642508 190A 3.695295 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62962112590037 => Energetics <= Nuclear Repulsion Energy = 496.7986921766386672 One-Electron Energy = -1657.9382236479802941 Two-Electron Energy = 720.9587062896363250 DFT Exchange-Correlation Energy = -54.4487959441951332 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6296211259003712 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 : 1.2659937 -3.9304108 -2.6644171 Dipole Y : -0.0229573 -0.1306581 -0.1536155 Dipole Z : 0.2717724 -0.2925506 -0.0207782 Magnitude : 2.6689226 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:32:55 2023 Module time: user time = 41.68 seconds = 0.69 minutes system time = 0.20 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1241.40 seconds = 20.69 minutes system time = 7.54 seconds = 0.13 minutes total time = 1257 seconds = 20.95 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:32:55 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.724298429400 -2.071196913217 -0.105453394937 1.007825032230 H -3.838180790348 -2.140214065909 -0.313626399791 1.007825032230 H -0.107884680019 -1.148501793931 -0.027032663502 1.007825032230 C -4.218604636253 -1.129149688835 -0.148008075969 12.000000000000 C -1.934323119719 -0.075618576771 0.023364501026 12.000000000000 H -3.870069055360 0.912959275214 0.176190742615 1.007825032230 N -1.323204822661 1.093836506151 0.114697992249 14.003074004430 H -1.889335425091 1.924825540051 0.170497006390 1.007825032230 H -0.226945772089 1.158696495927 0.081849085491 1.007825032230 C -3.418208380926 -0.073221224573 0.025519195684 12.000000000000 N -1.223955391769 -1.184709607616 -0.066829851545 14.003074004430 H -5.300743304968 -1.016009374163 -0.134282422344 1.007825032230 H 3.685451922214 2.123646058029 -0.200764503673 1.007825032230 O 1.285721354912 1.183850673716 0.016760286789 15.994914619570 C 4.150315513260 1.130307131807 -0.092037497226 12.000000000000 C 1.884598720660 0.070196841732 0.035989766189 12.000000000000 H 3.823400186791 -0.952919574661 0.140195007486 1.007825032230 O 1.326239660391 -1.072509121851 0.048506833173 15.994914619570 C 3.380955830830 0.046896087184 0.038542992201 12.000000000000 H 5.234751312095 1.068488923765 -0.099822799602 1.007825032230 Nuclear repulsion = 496.798692176638724 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421769 Total Blocks = 3101 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.002735013579 -0.004976536364 -0.000382918599 2 -0.000387109057 0.000496598097 0.000171205360 3 -0.001214395480 -0.000294435732 -0.000194237265 4 -0.003671973985 0.000834397122 0.000088354961 5 0.000314733114 0.003568844236 0.000229894188 6 -0.000293313492 0.000317315907 -0.000068602164 7 -0.006788920560 0.000652482640 0.000221579580 8 0.002654241681 -0.003695235870 -0.000059975931 9 0.000692536866 0.000116964649 0.000086392825 10 0.002178034308 -0.002042192096 -0.000234883293 11 0.005433449788 0.004689044005 0.000322232321 12 0.002317532028 -0.000347822938 -0.000076854618 13 -0.002174108437 0.005191699135 -0.000826639701 14 0.000601843062 -0.002210420306 -0.000009480851 15 0.008633324426 -0.008112410883 0.000698682585 16 0.003492011305 0.000426449922 0.000232402941 17 0.001427141071 -0.002101125158 0.000455605922 18 -0.000803266360 0.001945072927 -0.000121271875 19 -0.005030852310 0.004954591449 -0.000454978791 20 -0.004649900582 0.000519260231 -0.000024037877 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:33:10 2023 Module time: user time = 14.80 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1256.20 seconds = 20.94 minutes system time = 7.65 seconds = 0.13 minutes total time = 1272 seconds = 21.20 minutes ----------------------------------------- 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 1.000000 1.007825 -3.25845179 -3.91399492 -0.19927804 1.000000 1.007825 -7.25311051 -4.04441843 -0.59266800 1.000000 1.007825 -0.20387250 -2.17035385 -0.05108433 6.000000 12.000000 -7.97200739 -2.13378367 -0.27969473 6.000000 12.000000 -3.65534093 -0.14289840 0.04415251 1.000000 1.007825 -7.31337060 1.72524299 0.33295225 7.000000 14.003074 -2.50049472 2.06705142 0.21674779 1.000000 1.007825 -3.57032651 3.63739311 0.32219265 1.000000 1.007825 -0.42886535 2.18961904 0.15467236 6.000000 12.000000 -6.45947768 -0.13836806 0.04822429 7.000000 14.003074 -2.31294048 -2.23877670 -0.12629012 1.000000 1.007825 -10.01695311 -1.91997946 -0.25375700 1.000000 1.007825 6.96449478 4.01310944 -0.37938993 8.000000 15.994915 2.42966123 2.23715355 0.03167235 6.000000 12.000000 7.84295965 2.13597092 -0.17392566 6.000000 12.000000 3.56137544 0.13265281 0.06801080 1.000000 1.007825 7.22517922 -1.80075702 0.26493017 8.000000 15.994915 2.50622973 -2.02674851 0.09166463 6.000000 12.000000 6.38908056 0.08862076 0.07283570 1.000000 1.007825 9.89224631 2.01915143 -0.18863775 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.258452 -1.724298 Y(1) = -3.913995 -2.071197 Z(1) = -0.199278 -0.105453 X(2) = -7.253111 -3.838181 Y(2) = -4.044418 -2.140214 Z(2) = -0.592668 -0.313626 X(3) = -0.203872 -0.107885 Y(3) = -2.170354 -1.148502 Z(3) = -0.051084 -0.027033 X(4) = -7.972007 -4.218605 Y(4) = -2.133784 -1.129150 Z(4) = -0.279695 -0.148008 X(5) = -3.655341 -1.934323 Y(5) = -0.142898 -0.075619 Z(5) = 0.044153 0.023365 X(6) = -7.313371 -3.870069 Y(6) = 1.725243 0.912959 Z(6) = 0.332952 0.176191 X(7) = -2.500495 -1.323205 Y(7) = 2.067051 1.093837 Z(7) = 0.216748 0.114698 X(8) = -3.570327 -1.889335 Y(8) = 3.637393 1.924826 Z(8) = 0.322193 0.170497 X(9) = -0.428865 -0.226946 Y(9) = 2.189619 1.158696 Z(9) = 0.154672 0.081849 X(10) = -6.459478 -3.418208 Y(10) = -0.138368 -0.073221 Z(10) = 0.048224 0.025519 X(11) = -2.312940 -1.223955 Y(11) = -2.238777 -1.184710 Z(11) = -0.126290 -0.066830 X(12) = -10.016953 -5.300743 Y(12) = -1.919979 -1.016009 Z(12) = -0.253757 -0.134282 X(13) = 6.964495 3.685452 Y(13) = 4.013109 2.123646 Z(13) = -0.379390 -0.200765 X(14) = 2.429661 1.285721 Y(14) = 2.237154 1.183851 Z(14) = 0.031672 0.016760 X(15) = 7.842960 4.150316 Y(15) = 2.135971 1.130307 Z(15) = -0.173926 -0.092037 X(16) = 3.561375 1.884599 Y(16) = 0.132653 0.070197 Z(16) = 0.068011 0.035990 X(17) = 7.225179 3.823400 Y(17) = -1.800757 -0.952920 Z(17) = 0.264930 0.140195 X(18) = 2.506230 1.326240 Y(18) = -2.026749 -1.072509 Z(18) = 0.091665 0.048507 X(19) = 6.389081 3.380956 Y(19) = 0.088621 0.046896 Z(19) = 0.072836 0.038543 X(20) = 9.892246 5.234751 Y(20) = 2.019151 1.068489 Z(20) = -0.188638 -0.099823 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72430 0.02253 0.00265 -1.72165 Y(1) -2.07120 0.04100 0.00316 -2.06804 Z(1) -0.10545 0.00315 0.00130 -0.10415 X(2) -3.83818 0.00319 0.00314 -3.83504 Y(2) -2.14021 -0.00409 0.00007 -2.14014 Z(2) -0.31363 -0.00141 -0.00001 -0.31364 X(3) -0.10788 0.01001 0.00229 -0.10559 Y(3) -1.14850 0.00243 -0.00097 -1.14947 Z(3) -0.02703 0.00160 0.00018 -0.02685 X(4) -4.21860 0.03025 0.00413 -4.21448 Y(4) -1.12915 -0.00687 -0.00120 -1.13035 Z(4) -0.14801 -0.00073 -0.00004 -0.14805 X(5) -1.93432 -0.00259 0.00093 -1.93339 Y(5) -0.07562 -0.02940 -0.00193 -0.07755 Z(5) 0.02336 -0.00189 0.00024 0.02361 X(6) -3.87007 0.00242 0.00193 -3.86814 Y(6) 0.91296 -0.00261 0.00131 0.91427 Z(6) 0.17619 0.00057 0.00052 0.17671 X(7) -1.32320 0.05593 0.00674 -1.31647 Y(7) 1.09384 -0.00538 -0.00053 1.09331 Z(7) 0.11470 -0.00183 0.00018 0.11488 X(8) -1.88934 -0.02187 -0.00037 -1.88970 Y(8) 1.92483 0.03044 0.00271 1.92753 Z(8) 0.17050 0.00049 -0.00073 0.16977 X(9) -0.22695 -0.00571 0.00212 -0.22483 Y(9) 1.15870 -0.00096 0.00042 1.15912 Z(9) 0.08185 -0.00071 -0.00017 0.08168 X(10) -3.41821 -0.01794 0.00052 -3.41769 Y(10) -0.07322 0.01683 0.00204 -0.07118 Z(10) 0.02552 0.00194 0.00024 0.02576 X(11) -1.22396 -0.04476 -0.00309 -1.22705 Y(11) -1.18471 -0.03863 -0.00297 -1.18768 Z(11) -0.06683 -0.00265 -0.00084 -0.06767 X(12) -5.30074 -0.01909 0.00110 -5.29965 Y(12) -1.01601 0.00287 0.00018 -1.01583 Z(12) -0.13428 0.00063 0.00020 -0.13408 X(13) 3.68545 0.01791 -0.00090 3.68455 Y(13) 2.12365 -0.04277 -0.00362 2.12003 Z(13) -0.20076 0.00681 0.00155 -0.19921 X(14) 1.28572 -0.00496 -0.00131 1.28441 Y(14) 1.18385 0.01821 -0.00234 1.18151 Z(14) 0.01676 0.00008 0.00001 0.01677 X(15) 4.15032 -0.07113 -0.00798 4.14234 Y(15) 1.13031 0.06684 0.00355 1.13386 Z(15) -0.09204 -0.00576 0.00009 -0.09195 X(16) 1.88460 -0.02877 -0.00016 1.88443 Y(16) 0.07020 -0.00351 0.00163 0.07183 Z(16) 0.03599 -0.00191 -0.00016 0.03583 X(17) 3.82340 -0.01176 -0.00239 3.82101 Y(17) -0.95292 0.01731 0.00079 -0.95213 Z(17) 0.14020 -0.00375 -0.00080 0.13939 X(18) 1.32624 0.00662 -0.00214 1.32410 Y(18) -1.07251 -0.01602 0.00077 -1.07174 Z(18) 0.04851 0.00100 0.00006 0.04856 X(19) 3.38096 0.04145 0.00084 3.38179 Y(19) 0.04690 -0.04082 -0.00243 0.04447 Z(19) 0.03854 0.00375 0.00018 0.03873 X(20) 5.23475 0.03831 0.00157 5.23632 Y(20) 1.06849 -0.00428 0.00011 1.06860 Z(20) -0.09982 0.00020 0.00001 -0.09981 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 21 -494.62962113 1.78e-04 8.63e-03 2.80e-03 o 1.51e-02 4.01e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7216474787 -2.0680377823 -0.1041546573 H -3.8350361749 -2.1401392264 -0.3136353442 H -0.1055898472 -1.1494671625 -0.0268495619 C -4.2144774879 -1.1303534716 -0.1480505594 C -1.9333901847 -0.0775490880 0.0236054664 H -3.8681357414 0.9142698515 0.1767092194 N -1.3164681744 1.0933092412 0.1148770791 H -1.8897020443 1.9275342487 0.1697712271 H -0.2248282432 1.1591172323 0.0816837064 C -3.4176931923 -0.0711843313 0.0257564775 N -1.2270468987 -1.1876828345 -0.0676653517 H -5.2996453326 -1.0158311809 -0.1340846326 H 3.6845537743 2.1200264054 -0.1992138635 O 1.2844113518 1.1815070128 0.0167678686 C 4.1423393413 1.1338608685 -0.0919520462 C 1.8844347292 0.0718267095 0.0358313905 H 3.8210140169 -0.9521345087 0.1393903398 O 1.3240965773 -1.0717408102 0.0485626743 C 3.3817945079 0.0444701515 0.0387272859 H 5.2363208050 1.0686002647 -0.0998099493 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.721551344981 -2.067685178850 -0.104157903114 H -3.834940041121 -2.139786623007 -0.313638590086 H -0.105493713416 -1.149114559050 -0.026852807812 C -4.214381354126 -1.130000868226 -0.148053805269 C -1.933294050956 -0.077196484581 0.023602220584 H -3.868039607638 0.914622454897 0.176705973518 N -1.316372040690 1.093661844596 0.114873833198 H -1.889605910568 1.927886852063 0.169767981227 H -0.224732109443 1.159469835724 0.081680460542 C -3.417597058534 -0.070831727933 0.025753231607 N -1.226950764971 -1.187330231062 -0.067668597526 H -5.299549198882 -1.015478577449 -0.134087878418 H 3.684649907989 2.120379008824 -0.199217109412 O 1.284507485585 1.181859616185 0.016764622697 C 4.142435475007 1.134213471864 -0.091955292107 C 1.884530862904 0.072179312891 0.035828144684 H 3.821110150599 -0.951781905343 0.139387093888 O 1.324192711059 -1.071388206749 0.048559428387 C 3.381890641655 0.044822754897 0.038724040071 H 5.236416938730 1.068952868058 -0.099813195121 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:33:10 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.721551344981 -2.067685178850 -0.104157903114 1.007825032230 H -3.834940041121 -2.139786623007 -0.313638590086 1.007825032230 H -0.105493713416 -1.149114559050 -0.026852807812 1.007825032230 C -4.214381354126 -1.130000868226 -0.148053805269 12.000000000000 C -1.933294050956 -0.077196484581 0.023602220584 12.000000000000 H -3.868039607638 0.914622454897 0.176705973518 1.007825032230 N -1.316372040690 1.093661844596 0.114873833198 14.003074004430 H -1.889605910568 1.927886852063 0.169767981227 1.007825032230 H -0.224732109443 1.159469835724 0.081680460542 1.007825032230 C -3.417597058534 -0.070831727933 0.025753231607 12.000000000000 N -1.226950764971 -1.187330231062 -0.067668597526 14.003074004430 H -5.299549198882 -1.015478577449 -0.134087878418 1.007825032230 H 3.684649907989 2.120379008824 -0.199217109412 1.007825032230 O 1.284507485585 1.181859616185 0.016764622697 15.994914619570 C 4.142435475007 1.134213471864 -0.091955292107 12.000000000000 C 1.884530862904 0.072179312891 0.035828144684 12.000000000000 H 3.821110150599 -0.951781905343 0.139387093888 1.007825032230 O 1.324192711059 -1.071388206749 0.048559428387 15.994914619570 C 3.381890641655 0.044822754897 0.038724040071 12.000000000000 H 5.236416938730 1.068952868058 -0.099813195121 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15321 B = 0.01639 C = 0.01483 [cm^-1] Rotational constants: A = 4593.11083 B = 491.43399 C = 444.59198 [MHz] Nuclear repulsion = 496.975750051910552 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421763 Total Blocks = 3096 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.521 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48661 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5789 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.373 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8784411317E-03. Reciprocal condition number of the overlap matrix is 3.5758052209E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63126248504176 -4.94631e+02 2.17935e-04 @DF-RKS iter 1: -494.62976050252797 1.50198e-03 6.07509e-05 DIIS @DF-RKS iter 2: -494.62959158811611 1.68914e-04 1.22658e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62982419991414 -2.32612e-04 1.19184e-05 DIIS @DF-RKS iter 4: -494.62982593956787 -1.73965e-06 5.78454e-06 DIIS @DF-RKS iter 5: -494.62982642591277 -4.86345e-07 1.45422e-06 DIIS @DF-RKS iter 6: -494.62982645862428 -3.27115e-08 4.03735e-07 DIIS @DF-RKS iter 7: -494.62982646085652 -2.23224e-09 1.60869e-07 DIIS @DF-RKS iter 8: -494.62982646130035 -4.43833e-10 4.91826e-08 DIIS @DF-RKS iter 9: -494.62982646134213 -4.17799e-11 1.21161e-08 DIIS @DF-RKS iter 10: -494.62982646134753 -5.40012e-12 4.30387e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999177723 ; deviation = -8.223e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.076416 2A -19.075326 3A -14.356778 4A -14.349236 5A -10.308611 6A -10.262250 7A -10.240886 8A -10.238695 9A -10.170763 10A -10.165865 11A -1.021514 12A -0.986555 13A -0.932350 14A -0.886793 15A -0.816320 16A -0.749323 17A -0.676235 18A -0.613594 19A -0.599222 20A -0.558396 21A -0.544820 22A -0.502977 23A -0.490627 24A -0.479452 25A -0.449123 26A -0.432905 27A -0.428614 28A -0.416348 29A -0.401390 30A -0.385710 31A -0.379274 32A -0.345791 33A -0.311866 34A -0.275471 35A -0.250342 36A -0.241529 37A -0.239859 38A -0.231366 Virtual: 39A -0.073454 40A -0.004035 41A 0.032000 42A 0.042664 43A 0.057862 44A 0.075168 45A 0.106661 46A 0.126672 47A 0.131976 48A 0.136194 49A 0.142525 50A 0.169974 51A 0.213332 52A 0.223418 53A 0.246939 54A 0.276469 55A 0.302247 56A 0.326331 57A 0.331742 58A 0.350720 59A 0.374362 60A 0.387825 61A 0.412906 62A 0.430247 63A 0.443688 64A 0.457139 65A 0.478924 66A 0.482218 67A 0.489503 68A 0.497857 69A 0.512613 70A 0.513277 71A 0.526763 72A 0.543985 73A 0.548588 74A 0.572061 75A 0.599826 76A 0.610247 77A 0.611683 78A 0.634500 79A 0.647135 80A 0.654528 81A 0.671125 82A 0.684962 83A 0.716487 84A 0.723545 85A 0.737200 86A 0.743690 87A 0.766572 88A 0.780993 89A 0.787667 90A 0.840608 91A 0.867482 92A 0.882853 93A 0.924518 94A 0.928587 95A 0.936290 96A 0.949301 97A 0.971200 98A 0.974915 99A 0.986639 100A 1.010654 101A 1.023303 102A 1.024477 103A 1.043607 104A 1.060128 105A 1.077025 106A 1.081018 107A 1.107578 108A 1.115187 109A 1.163487 110A 1.185562 111A 1.226504 112A 1.258413 113A 1.293088 114A 1.324547 115A 1.332454 116A 1.355545 117A 1.417648 118A 1.434243 119A 1.437471 120A 1.450643 121A 1.467751 122A 1.479534 123A 1.486053 124A 1.513473 125A 1.522368 126A 1.532557 127A 1.544867 128A 1.578486 129A 1.589478 130A 1.615098 131A 1.627894 132A 1.633537 133A 1.654839 134A 1.661033 135A 1.673764 136A 1.677277 137A 1.703026 138A 1.717168 139A 1.723229 140A 1.738795 141A 1.765707 142A 1.838012 143A 1.855548 144A 1.879594 145A 1.886141 146A 1.895607 147A 1.930274 148A 1.963019 149A 1.967116 150A 1.975853 151A 2.037704 152A 2.052396 153A 2.061562 154A 2.103811 155A 2.128808 156A 2.139573 157A 2.157295 158A 2.185498 159A 2.196204 160A 2.239104 161A 2.262943 162A 2.271257 163A 2.315136 164A 2.332039 165A 2.386021 166A 2.406303 167A 2.413198 168A 2.439671 169A 2.443147 170A 2.482686 171A 2.602177 172A 2.643217 173A 2.667483 174A 2.692433 175A 2.698273 176A 2.734467 177A 2.787129 178A 2.837398 179A 2.861000 180A 2.929744 181A 2.982961 182A 3.056502 183A 3.173942 184A 3.202982 185A 3.248014 186A 3.394277 187A 3.404426 188A 3.514621 189A 3.648460 190A 3.697868 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62982646134753 => Energetics <= Nuclear Repulsion Energy = 496.9757500519105520 One-Electron Energy = -1658.2986699138434687 Two-Electron Energy = 721.1432025184178656 DFT Exchange-Correlation Energy = -54.4501091178324685 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6298264613474771 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 : 1.2725454 -3.9190764 -2.6465310 Dipole Y : -0.0252604 -0.1234454 -0.1487058 Dipole Z : 0.2699993 -0.2906506 -0.0206513 Magnitude : 2.6507860 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:33:52 2023 Module time: user time = 41.98 seconds = 0.70 minutes system time = 0.21 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1298.32 seconds = 21.64 minutes system time = 7.86 seconds = 0.13 minutes total time = 1314 seconds = 21.90 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:33:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.721551344981 -2.067685178850 -0.104157903114 1.007825032230 H -3.834940041121 -2.139786623007 -0.313638590086 1.007825032230 H -0.105493713416 -1.149114559050 -0.026852807812 1.007825032230 C -4.214381354126 -1.130000868226 -0.148053805269 12.000000000000 C -1.933294050956 -0.077196484581 0.023602220584 12.000000000000 H -3.868039607638 0.914622454897 0.176705973518 1.007825032230 N -1.316372040690 1.093661844596 0.114873833198 14.003074004430 H -1.889605910568 1.927886852063 0.169767981227 1.007825032230 H -0.224732109443 1.159469835724 0.081680460542 1.007825032230 C -3.417597058534 -0.070831727933 0.025753231607 12.000000000000 N -1.226950764971 -1.187330231062 -0.067668597526 14.003074004430 H -5.299549198882 -1.015478577449 -0.134087878418 1.007825032230 H 3.684649907989 2.120379008824 -0.199217109412 1.007825032230 O 1.284507485585 1.181859616185 0.016764622697 15.994914619570 C 4.142435475007 1.134213471864 -0.091955292107 12.000000000000 C 1.884530862904 0.072179312891 0.035828144684 12.000000000000 H 3.821110150599 -0.951781905343 0.139387093888 1.007825032230 O 1.324192711059 -1.071388206749 0.048559428387 15.994914619570 C 3.381890641655 0.044822754897 0.038724040071 12.000000000000 H 5.236416938730 1.068952868058 -0.099813195121 1.007825032230 Nuclear repulsion = 496.975750051910552 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421763 Total Blocks = 3096 Max Points = 256 Max Functions = 165 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001097490787 0.001095103793 -0.000104768733 2 -0.000888607719 0.001244410443 0.000287430454 3 -0.000287462656 -0.000291610014 -0.000110360171 4 -0.000512896038 -0.001426244438 -0.000226723948 5 -0.000935002130 0.000066120091 0.000120468745 6 0.000205356647 -0.000190430230 -0.000128422525 7 0.001609440000 -0.000953916629 0.000027452441 8 -0.001048780118 0.000911051711 0.000239385540 9 -0.000642447303 0.000277569169 0.000128854489 10 0.000912422629 -0.000414301819 -0.000084884868 11 -0.000794202016 -0.001240819825 -0.000111136218 12 0.000264530230 0.000165851370 -0.000000731115 13 0.000869183903 -0.000031497428 -0.000258393226 14 0.000192716041 -0.005126027303 0.000123096231 15 -0.002560036366 -0.001055210921 0.000028894602 16 0.003287274733 0.004493084489 0.000009124871 17 -0.000010959441 0.000029135353 0.000246676864 18 -0.001036467979 0.001771761585 -0.000073390555 19 -0.001413270953 0.001016851301 -0.000049461963 20 0.001683117618 -0.000408394418 -0.000010293263 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:34:07 2023 Module time: user time = 14.93 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1313.25 seconds = 21.89 minutes system time = 7.97 seconds = 0.13 minutes total time = 1329 seconds = 22.15 minutes ----------------------------------------- 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 1.000000 1.007825 -3.25326055 -3.90735870 -0.19682991 1.000000 1.007825 -7.24698639 -4.04361068 -0.59269104 1.000000 1.007825 -0.19935423 -2.17151180 -0.05074445 6.000000 12.000000 -7.96402655 -2.13539216 -0.27978114 6.000000 12.000000 -3.65339628 -0.14588021 0.04460173 1.000000 1.007825 -7.30953550 1.72838595 0.33392589 7.000000 14.003074 -2.48758264 2.06672136 0.21708008 1.000000 1.007825 -3.57083766 3.64317815 0.32081499 1.000000 1.007825 -0.42468214 2.19108044 0.15435370 6.000000 12.000000 -6.45832245 -0.13385257 0.04866655 7.000000 14.003074 -2.31860092 -2.24372896 -0.12787512 1.000000 1.007825 -10.01469657 -1.91897640 -0.25338937 1.000000 1.007825 6.96297919 4.00693561 -0.37646578 8.000000 15.994915 2.42736735 2.23339099 0.03168055 6.000000 12.000000 7.82806854 2.14335283 -0.17377032 6.000000 12.000000 3.56124721 0.13639913 0.06770538 1.000000 1.007825 7.22085168 -1.79860713 0.26340343 8.000000 15.994915 2.50236156 -2.02463028 0.09176402 6.000000 12.000000 6.39084710 0.08470273 0.07317783 1.000000 1.007825 9.89539389 2.02002816 -0.18861960 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.253261 -1.721551 Y(1) = -3.907359 -2.067685 Z(1) = -0.196830 -0.104158 X(2) = -7.246986 -3.834940 Y(2) = -4.043611 -2.139787 Z(2) = -0.592691 -0.313639 X(3) = -0.199354 -0.105494 Y(3) = -2.171512 -1.149115 Z(3) = -0.050744 -0.026853 X(4) = -7.964027 -4.214381 Y(4) = -2.135392 -1.130001 Z(4) = -0.279781 -0.148054 X(5) = -3.653396 -1.933294 Y(5) = -0.145880 -0.077196 Z(5) = 0.044602 0.023602 X(6) = -7.309536 -3.868040 Y(6) = 1.728386 0.914622 Z(6) = 0.333926 0.176706 X(7) = -2.487583 -1.316372 Y(7) = 2.066721 1.093662 Z(7) = 0.217080 0.114874 X(8) = -3.570838 -1.889606 Y(8) = 3.643178 1.927887 Z(8) = 0.320815 0.169768 X(9) = -0.424682 -0.224732 Y(9) = 2.191080 1.159470 Z(9) = 0.154354 0.081680 X(10) = -6.458322 -3.417597 Y(10) = -0.133853 -0.070832 Z(10) = 0.048667 0.025753 X(11) = -2.318601 -1.226951 Y(11) = -2.243729 -1.187330 Z(11) = -0.127875 -0.067669 X(12) = -10.014697 -5.299549 Y(12) = -1.918976 -1.015479 Z(12) = -0.253389 -0.134088 X(13) = 6.962979 3.684650 Y(13) = 4.006936 2.120379 Z(13) = -0.376466 -0.199217 X(14) = 2.427367 1.284507 Y(14) = 2.233391 1.181860 Z(14) = 0.031681 0.016765 X(15) = 7.828069 4.142435 Y(15) = 2.143353 1.134213 Z(15) = -0.173770 -0.091955 X(16) = 3.561247 1.884531 Y(16) = 0.136399 0.072179 Z(16) = 0.067705 0.035828 X(17) = 7.220852 3.821110 Y(17) = -1.798607 -0.951782 Z(17) = 0.263403 0.139387 X(18) = 2.502362 1.324193 Y(18) = -2.024630 -1.071388 Z(18) = 0.091764 0.048559 X(19) = 6.390847 3.381891 Y(19) = 0.084703 0.044823 Z(19) = 0.073178 0.038724 X(20) = 9.895394 5.236417 Y(20) = 2.020028 1.068953 Z(20) = -0.188620 -0.099813 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72155 -0.00904 -0.00068 -1.72223 Y(1) -2.06769 -0.00902 -0.00025 -2.06793 Z(1) -0.10416 0.00086 0.00269 -0.10147 X(2) -3.83494 0.00732 0.00798 -3.82696 Y(2) -2.13979 -0.01025 -0.00016 -2.13994 Z(2) -0.31364 -0.00237 -0.00030 -0.31394 X(3) -0.10549 0.00237 0.00394 -0.10155 Y(3) -1.14911 0.00240 -0.00199 -1.15111 Z(3) -0.02685 0.00091 -0.00007 -0.02692 X(4) -4.21438 0.00423 0.00424 -4.21014 Y(4) -1.13000 0.01175 0.00047 -1.12953 Z(4) -0.14805 0.00187 0.00029 -0.14776 X(5) -1.93329 0.00770 0.00246 -1.93083 Y(5) -0.07720 -0.00054 0.00088 -0.07632 Z(5) 0.02360 -0.00099 0.00029 0.02389 X(6) -3.86804 -0.00169 0.00248 -3.86556 Y(6) 0.91462 0.00157 0.00393 0.91855 Z(6) 0.17671 0.00106 0.00122 0.17793 X(7) -1.31637 -0.01326 0.00339 -1.31298 Y(7) 1.09366 0.00786 -0.00040 1.09327 Z(7) 0.11487 -0.00023 0.00002 0.11490 X(8) -1.88961 0.00864 0.00456 -1.88505 Y(8) 1.92789 -0.00751 -0.00103 1.92686 Z(8) 0.16977 -0.00197 -0.00203 0.16773 X(9) -0.22473 0.00529 0.00508 -0.21965 Y(9) 1.15947 -0.00229 0.00079 1.16026 Z(9) 0.08168 -0.00106 -0.00053 0.08115 X(10) -3.41760 -0.00752 0.00197 -3.41563 Y(10) -0.07083 0.00341 0.00220 -0.06863 Z(10) 0.02575 0.00070 0.00033 0.02609 X(11) -1.22695 0.00654 0.00135 -1.22560 Y(11) -1.18733 0.01022 0.00057 -1.18676 Z(11) -0.06767 0.00092 -0.00115 -0.06882 X(12) -5.29955 -0.00218 0.00363 -5.29592 Y(12) -1.01548 -0.00137 -0.00134 -1.01682 Z(12) -0.13409 0.00001 0.00015 -0.13394 X(13) 3.68465 -0.00716 -0.00812 3.67653 Y(13) 2.12038 0.00026 -0.00147 2.11891 Z(13) -0.19922 0.00213 0.00270 -0.19652 X(14) 1.28451 -0.00159 -0.00064 1.28386 Y(14) 1.18186 0.04223 0.00386 1.18572 Z(14) 0.01676 -0.00101 -0.00035 0.01642 X(15) 4.14244 0.02109 -0.00331 4.13913 Y(15) 1.13421 0.00869 0.00000 1.13422 Z(15) -0.09196 -0.00024 0.00097 -0.09098 X(16) 1.88453 -0.02708 -0.00583 1.87870 Y(16) 0.07218 -0.03702 -0.00232 0.06986 Z(16) 0.03583 -0.00008 -0.00029 0.03554 X(17) 3.82111 0.00009 -0.00463 3.81648 Y(17) -0.95178 -0.00024 -0.00182 -0.95360 Z(17) 0.13939 -0.00203 -0.00179 0.13760 X(18) 1.32419 0.00854 -0.00299 1.32120 Y(18) -1.07139 -0.01460 -0.00366 -1.07505 Z(18) 0.04856 0.00060 0.00030 0.04886 X(19) 3.38189 0.01164 -0.00203 3.37986 Y(19) 0.04482 -0.00838 -0.00183 0.04299 Z(19) 0.03872 0.00041 -0.00026 0.03847 X(20) 5.23642 -0.01387 -0.00479 5.23163 Y(20) 1.06895 0.00336 0.00188 1.07084 Z(20) -0.09981 0.00008 -0.00003 -0.09985 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 22 -494.62982646 -2.05e-04 5.13e-03 1.25e-03 o 1.54e-02 5.22e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7222332591 -2.0679311587 -0.1014709708 H -3.8269612475 -2.1399425453 -0.3139431936 H -0.1015510844 -1.1511051987 -0.0269204023 C -4.2101383442 -1.1295343086 -0.1477611010 C -1.9308296925 -0.0763172009 0.0238949633 H -3.8655640417 0.9185526820 0.1779281065 N -1.3129810114 1.0932654320 0.1148954742 H -1.8850461720 1.9268599409 0.1677330955 H -0.2196546214 1.1602618326 0.0811473044 C -3.4156294020 -0.0686342332 0.0260869918 N -1.2256027337 -1.1867634755 -0.0688223667 H -5.2959201769 -1.0168194661 -0.1339404203 H 3.6765258406 2.1189133087 -0.1965207280 O 1.2838641671 1.1857179449 0.0164183525 C 4.1391283497 1.1342182625 -0.0909845856 C 1.8786985497 0.0698563533 0.0355380947 H 3.8164793016 -0.9536038464 0.1375999639 O 1.3211988988 -1.0750499914 0.0488635099 C 3.3798597762 0.0429912319 0.0384677735 H 5.2316311326 1.0708370279 -0.0998477819 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.722147085430 -2.067908634607 -0.101482243845 H -3.826875073829 -2.139920021167 -0.313954466661 H -0.101464910731 -1.151082674577 -0.026931675419 C -4.210052170514 -1.129511784448 -0.147772374104 C -1.930743518815 -0.076294676784 0.023883690227 H -3.865477868064 0.918575206123 0.177916833380 N -1.312894837737 1.093287956093 0.114884201112 H -1.884959998394 1.926882464998 0.167721822461 H -0.219568447733 1.160284356701 0.081136031306 C -3.415543228350 -0.068611709111 0.026075718721 N -1.225516560007 -1.186740951412 -0.068833639766 H -5.295834003283 -1.016796941959 -0.133951693332 H 3.676612014263 2.118935832847 -0.196532001087 O 1.283950340735 1.185740469024 0.016407079427 C 4.139214523322 1.134240786576 -0.090995858724 C 1.878784723302 0.069878877454 0.035526821586 H 3.816565475281 -0.953581322280 0.137588690820 O 1.321285072421 -1.075027467283 0.048852236857 C 3.379945949871 0.043013756006 0.038456500457 H 5.231717306226 1.070859551998 -0.099859055017 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:34:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.722147085430 -2.067908634607 -0.101482243845 1.007825032230 H -3.826875073829 -2.139920021167 -0.313954466661 1.007825032230 H -0.101464910731 -1.151082674577 -0.026931675419 1.007825032230 C -4.210052170514 -1.129511784448 -0.147772374104 12.000000000000 C -1.930743518815 -0.076294676784 0.023883690227 12.000000000000 H -3.865477868064 0.918575206123 0.177916833380 1.007825032230 N -1.312894837737 1.093287956093 0.114884201112 14.003074004430 H -1.884959998394 1.926882464998 0.167721822461 1.007825032230 H -0.219568447733 1.160284356701 0.081136031306 1.007825032230 C -3.415543228350 -0.068611709111 0.026075718721 12.000000000000 N -1.225516560007 -1.186740951412 -0.068833639766 14.003074004430 H -5.295834003283 -1.016796941959 -0.133951693332 1.007825032230 H 3.676612014263 2.118935832847 -0.196532001087 1.007825032230 O 1.283950340735 1.185740469024 0.016407079427 15.994914619570 C 4.139214523322 1.134240786576 -0.090995858724 12.000000000000 C 1.878784723302 0.069878877454 0.035526821586 12.000000000000 H 3.816565475281 -0.953581322280 0.137588690820 1.007825032230 O 1.321285072421 -1.075027467283 0.048852236857 15.994914619570 C 3.379945949871 0.043013756006 0.038456500457 12.000000000000 H 5.231717306226 1.070859551998 -0.099859055017 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15282 B = 0.01643 C = 0.01485 [cm^-1] Rotational constants: A = 4581.56231 B = 492.44966 C = 445.31150 [MHz] Nuclear repulsion = 497.050208474485657 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421749 Total Blocks = 3104 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.520 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48660 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5568 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.375 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8798251984E-03. Reciprocal condition number of the overlap matrix is 3.5782668714E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62544197022356 -4.94625e+02 9.96252e-05 @DF-RKS iter 1: -494.62988523128581 -4.44326e-03 4.39180e-05 DIIS @DF-RKS iter 2: -494.62980209383062 8.31375e-05 8.92320e-05 DIIS @DF-RKS iter 3: -494.62991402251072 -1.11929e-04 9.94585e-06 DIIS @DF-RKS iter 4: -494.62991524386177 -1.22135e-06 3.95075e-06 DIIS @DF-RKS iter 5: -494.62991545804925 -2.14187e-07 9.12797e-07 DIIS @DF-RKS iter 6: -494.62991547022210 -1.21728e-08 3.18321e-07 DIIS @DF-RKS iter 7: -494.62991547167701 -1.45491e-09 1.22924e-07 DIIS @DF-RKS iter 8: -494.62991547192217 -2.45166e-10 3.06171e-08 DIIS @DF-RKS iter 9: -494.62991547193536 -1.31877e-11 1.36418e-08 DIIS @DF-RKS iter 10: -494.62991547193917 -3.80851e-12 2.27154e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999142091 ; deviation = -8.579e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078543 2A -19.076695 3A -14.355837 4A -14.348444 5A -10.307841 6A -10.263898 7A -10.240625 8A -10.238481 9A -10.170953 10A -10.166272 11A -1.021936 12A -0.985971 13A -0.933896 14A -0.886100 15A -0.815727 16A -0.749220 17A -0.675446 18A -0.612904 19A -0.599384 20A -0.557739 21A -0.544397 22A -0.503062 23A -0.490290 24A -0.479171 25A -0.448759 26A -0.433238 27A -0.428121 28A -0.416547 29A -0.400973 30A -0.386211 31A -0.379995 32A -0.346216 33A -0.311438 34A -0.274939 35A -0.250656 36A -0.242480 37A -0.240490 38A -0.233343 Virtual: 39A -0.072864 40A -0.004520 41A 0.032376 42A 0.042673 43A 0.058398 44A 0.075560 45A 0.106833 46A 0.126835 47A 0.130283 48A 0.136036 49A 0.142772 50A 0.169584 51A 0.213546 52A 0.223825 53A 0.247221 54A 0.276619 55A 0.300512 56A 0.326719 57A 0.331374 58A 0.350381 59A 0.373122 60A 0.387787 61A 0.412497 62A 0.430641 63A 0.443477 64A 0.457090 65A 0.478649 66A 0.482482 67A 0.489297 68A 0.497956 69A 0.512700 70A 0.513555 71A 0.527076 72A 0.543678 73A 0.548386 74A 0.571873 75A 0.599571 76A 0.609766 77A 0.611377 78A 0.633886 79A 0.645723 80A 0.654786 81A 0.671140 82A 0.685191 83A 0.715720 84A 0.723792 85A 0.736753 86A 0.743763 87A 0.766449 88A 0.780807 89A 0.787879 90A 0.840601 91A 0.868166 92A 0.883401 93A 0.924564 94A 0.928674 95A 0.935852 96A 0.948566 97A 0.971388 98A 0.974698 99A 0.986534 100A 1.010783 101A 1.022717 102A 1.024042 103A 1.043733 104A 1.059595 105A 1.076952 106A 1.080492 107A 1.107960 108A 1.114650 109A 1.163503 110A 1.184614 111A 1.225998 112A 1.258972 113A 1.292227 114A 1.323758 115A 1.331812 116A 1.356015 117A 1.418576 118A 1.434042 119A 1.436767 120A 1.451112 121A 1.467843 122A 1.480420 123A 1.484734 124A 1.513801 125A 1.521476 126A 1.532248 127A 1.545586 128A 1.577679 129A 1.588702 130A 1.615588 131A 1.627872 132A 1.632477 133A 1.653520 134A 1.660050 135A 1.672844 136A 1.677317 137A 1.701600 138A 1.716377 139A 1.723527 140A 1.739065 141A 1.764957 142A 1.837891 143A 1.856579 144A 1.879394 145A 1.885424 146A 1.895192 147A 1.929895 148A 1.961353 149A 1.966536 150A 1.975487 151A 2.037537 152A 2.052924 153A 2.062101 154A 2.103607 155A 2.127330 156A 2.138021 157A 2.155048 158A 2.184791 159A 2.195153 160A 2.236404 161A 2.261815 162A 2.269587 163A 2.312237 164A 2.331680 165A 2.384932 166A 2.403881 167A 2.412568 168A 2.439963 169A 2.443315 170A 2.480718 171A 2.602399 172A 2.644592 173A 2.667901 174A 2.693218 175A 2.699035 176A 2.735013 177A 2.787512 178A 2.835627 179A 2.861286 180A 2.929559 181A 2.977209 182A 3.058638 183A 3.175002 184A 3.202213 185A 3.249564 186A 3.390440 187A 3.400377 188A 3.516560 189A 3.644925 190A 3.702215 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62991547193917 => Energetics <= Nuclear Repulsion Energy = 497.0502084744856575 One-Electron Energy = -1658.4428168294030002 Two-Electron Energy = 721.2094304200112447 DFT Exchange-Correlation Energy = -54.4467375370331865 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6299154719391709 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 : 1.2897488 -3.9094492 -2.6197004 Dipole Y : -0.0263848 -0.1245852 -0.1509700 Dipole Z : 0.2695054 -0.2888868 -0.0193814 Magnitude : 2.6241185 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:34:49 2023 Module time: user time = 41.71 seconds = 0.70 minutes system time = 0.18 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1355.10 seconds = 22.58 minutes system time = 8.15 seconds = 0.14 minutes total time = 1371 seconds = 22.85 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:34:49 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.722147085430 -2.067908634607 -0.101482243845 1.007825032230 H -3.826875073829 -2.139920021167 -0.313954466661 1.007825032230 H -0.101464910731 -1.151082674577 -0.026931675419 1.007825032230 C -4.210052170514 -1.129511784448 -0.147772374104 12.000000000000 C -1.930743518815 -0.076294676784 0.023883690227 12.000000000000 H -3.865477868064 0.918575206123 0.177916833380 1.007825032230 N -1.312894837737 1.093287956093 0.114884201112 14.003074004430 H -1.884959998394 1.926882464998 0.167721822461 1.007825032230 H -0.219568447733 1.160284356701 0.081136031306 1.007825032230 C -3.415543228350 -0.068611709111 0.026075718721 12.000000000000 N -1.225516560007 -1.186740951412 -0.068833639766 14.003074004430 H -5.295834003283 -1.016796941959 -0.133951693332 1.007825032230 H 3.676612014263 2.118935832847 -0.196532001087 1.007825032230 O 1.283950340735 1.185740469024 0.016407079427 15.994914619570 C 4.139214523322 1.134240786576 -0.090995858724 12.000000000000 C 1.878784723302 0.069878877454 0.035526821586 12.000000000000 H 3.816565475281 -0.953581322280 0.137588690820 1.007825032230 O 1.321285072421 -1.075027467283 0.048852236857 15.994914619570 C 3.379945949871 0.043013756006 0.038456500457 12.000000000000 H 5.231717306226 1.070859551998 -0.099859055017 1.007825032230 Nuclear repulsion = 497.050208474485657 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421749 Total Blocks = 3104 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000475661112 -0.000121731246 -0.000125308265 2 -0.000307555123 -0.000014139222 0.000079201450 3 0.000459047065 -0.000384887525 -0.000084891359 4 -0.000456613058 -0.000717763838 -0.000053671121 5 -0.000518517498 0.000313385455 0.000301419833 6 -0.000019372420 0.000817088002 0.000039611224 7 0.000598776074 -0.000909032467 0.000029429141 8 -0.000345227467 -0.000055459258 0.000147150964 9 -0.000209840227 0.000319802059 0.000126438936 10 0.000771115458 -0.000835113573 -0.000273165925 11 -0.000456130194 0.000439454238 -0.000158862939 12 -0.000003244194 0.000344621579 0.000021254094 13 0.000489000017 0.000225592657 -0.000280034656 14 -0.000376063437 -0.000591731360 0.000079293575 15 -0.000705749696 -0.000518293205 -0.000014084844 16 0.000644336203 0.001338846919 -0.000040360919 17 -0.000604340694 0.000662797715 0.000181407554 18 -0.000686889429 0.000153119299 -0.000029851667 19 0.000572483640 -0.000093747602 0.000135086762 20 0.000669370193 -0.000440926077 -0.000029745503 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:35:04 2023 Module time: user time = 14.82 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1369.92 seconds = 22.83 minutes system time = 8.26 seconds = 0.14 minutes total time = 1386 seconds = 23.10 minutes ----------------------------------------- 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 1.000000 1.007825 -3.25438634 -3.90778097 -0.19177365 1.000000 1.007825 -7.23174581 -4.04386277 -0.59328796 1.000000 1.007825 -0.19174089 -2.17523100 -0.05089349 6.000000 12.000000 -7.95584558 -2.13446793 -0.27924932 6.000000 12.000000 -3.64857647 -0.14417604 0.04513363 1.000000 1.007825 -7.30469451 1.73585557 0.33621409 7.000000 14.003074 -2.48101167 2.06601481 0.21709968 1.000000 1.007825 -3.56205815 3.64128013 0.31694831 1.000000 1.007825 -0.41492423 2.19261966 0.15332488 6.000000 12.000000 -6.45444127 -0.12965734 0.04927597 7.000000 14.003074 -2.31589066 -2.24261538 -0.13007673 1.000000 1.007825 -10.00767587 -1.92146775 -0.25313201 1.000000 1.007825 6.94778978 4.00420840 -0.37139166 8.000000 15.994915 2.42631450 2.24072474 0.03100489 6.000000 12.000000 7.82198182 2.14340445 -0.17195725 6.000000 12.000000 3.55038858 0.13205194 0.06713596 1.000000 1.007825 7.21226349 -1.80200754 0.26000494 8.000000 15.994915 2.49686692 -2.03150749 0.09231735 6.000000 12.000000 6.38717216 0.08128422 0.07267225 1.000000 1.007825 9.88651287 2.02363127 -0.18870627 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.254386 -1.722147 Y(1) = -3.907781 -2.067909 Z(1) = -0.191774 -0.101482 X(2) = -7.231746 -3.826875 Y(2) = -4.043863 -2.139920 Z(2) = -0.593288 -0.313954 X(3) = -0.191741 -0.101465 Y(3) = -2.175231 -1.151083 Z(3) = -0.050893 -0.026932 X(4) = -7.955846 -4.210052 Y(4) = -2.134468 -1.129512 Z(4) = -0.279249 -0.147772 X(5) = -3.648576 -1.930744 Y(5) = -0.144176 -0.076295 Z(5) = 0.045134 0.023884 X(6) = -7.304695 -3.865478 Y(6) = 1.735856 0.918575 Z(6) = 0.336214 0.177917 X(7) = -2.481012 -1.312895 Y(7) = 2.066015 1.093288 Z(7) = 0.217100 0.114884 X(8) = -3.562058 -1.884960 Y(8) = 3.641280 1.926882 Z(8) = 0.316948 0.167722 X(9) = -0.414924 -0.219568 Y(9) = 2.192620 1.160284 Z(9) = 0.153325 0.081136 X(10) = -6.454441 -3.415543 Y(10) = -0.129657 -0.068612 Z(10) = 0.049276 0.026076 X(11) = -2.315891 -1.225517 Y(11) = -2.242615 -1.186741 Z(11) = -0.130077 -0.068834 X(12) = -10.007676 -5.295834 Y(12) = -1.921468 -1.016797 Z(12) = -0.253132 -0.133952 X(13) = 6.947790 3.676612 Y(13) = 4.004208 2.118936 Z(13) = -0.371392 -0.196532 X(14) = 2.426315 1.283950 Y(14) = 2.240725 1.185740 Z(14) = 0.031005 0.016407 X(15) = 7.821982 4.139215 Y(15) = 2.143404 1.134241 Z(15) = -0.171957 -0.090996 X(16) = 3.550389 1.878785 Y(16) = 0.132052 0.069879 Z(16) = 0.067136 0.035527 X(17) = 7.212263 3.816565 Y(17) = -1.802008 -0.953581 Z(17) = 0.260005 0.137589 X(18) = 2.496867 1.321285 Y(18) = -2.031507 -1.075027 Z(18) = 0.092317 0.048852 X(19) = 6.387172 3.379946 Y(19) = 0.081284 0.043014 Z(19) = 0.072672 0.038457 X(20) = 9.886513 5.231717 Y(20) = 2.023631 1.070860 Z(20) = -0.188706 -0.099859 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72215 -0.00392 -0.00570 -1.72785 Y(1) -2.06791 0.00100 0.00362 -2.06429 Z(1) -0.10148 0.00103 0.00598 -0.09550 X(2) -3.82688 0.00253 0.02581 -3.80106 Y(2) -2.13992 0.00012 0.00781 -2.13211 Z(2) -0.31395 -0.00065 -0.00193 -0.31589 X(3) -0.10146 -0.00378 -0.00297 -0.10443 Y(3) -1.15108 0.00317 -0.00262 -1.15371 Z(3) -0.02693 0.00070 0.00165 -0.02529 X(4) -4.21005 0.00376 0.01334 -4.19671 Y(4) -1.12951 0.00591 0.00340 -1.12611 Z(4) -0.14777 0.00044 0.00025 -0.14752 X(5) -1.93074 0.00427 0.00347 -1.92727 Y(5) -0.07629 -0.00258 0.00434 -0.07195 Z(5) 0.02388 -0.00248 -0.00029 0.02359 X(6) -3.86548 0.00016 0.00500 -3.86048 Y(6) 0.91858 -0.00673 0.00633 0.92490 Z(6) 0.17792 -0.00033 0.00392 0.18184 X(7) -1.31289 -0.00493 0.00984 -1.30305 Y(7) 1.09329 0.00749 0.00366 1.09695 Z(7) 0.11488 -0.00024 -0.00342 0.11146 X(8) -1.88496 0.00284 0.01066 -1.87430 Y(8) 1.92688 0.00046 0.00571 1.93259 Z(8) 0.16772 -0.00121 -0.00782 0.15990 X(9) -0.21957 0.00173 0.01180 -0.20776 Y(9) 1.16028 -0.00263 -0.00033 1.15996 Z(9) 0.08114 -0.00104 -0.00465 0.07648 X(10) -3.41554 -0.00635 -0.00276 -3.41831 Y(10) -0.06861 0.00688 0.01234 -0.05627 Z(10) 0.02608 0.00225 0.00298 0.02906 X(11) -1.22552 0.00376 0.00165 -1.22387 Y(11) -1.18674 -0.00362 -0.00246 -1.18920 Z(11) -0.06883 0.00131 0.00138 -0.06745 X(12) -5.29583 0.00003 0.01146 -5.28437 Y(12) -1.01680 -0.00284 -0.01061 -1.02741 Z(12) -0.13395 -0.00018 -0.00009 -0.13404 X(13) 3.67661 -0.00403 -0.03130 3.64531 Y(13) 2.11894 -0.00186 -0.00973 2.10920 Z(13) -0.19653 0.00231 0.01166 -0.18487 X(14) 1.28395 0.00310 0.00192 1.28587 Y(14) 1.18574 0.00488 -0.00377 1.18197 Z(14) 0.01641 -0.00065 -0.00197 0.01444 X(15) 4.13921 0.00581 -0.01183 4.12738 Y(15) 1.13424 0.00427 -0.00132 1.13292 Z(15) -0.09100 0.00012 0.00361 -0.08738 X(16) 1.87878 -0.00531 -0.00077 1.87801 Y(16) 0.06988 -0.01103 -0.00890 0.06098 Z(16) 0.03553 0.00033 -0.00071 0.03481 X(17) 3.81657 0.00498 -0.00194 3.81462 Y(17) -0.95358 -0.00546 -0.00903 -0.96261 Z(17) 0.13759 -0.00149 -0.00941 0.12818 X(18) 1.32129 0.00566 -0.00655 1.31474 Y(18) -1.07503 -0.00126 -0.00063 -1.07566 Z(18) 0.04885 0.00025 0.00109 0.04994 X(19) 3.37995 -0.00472 -0.00527 3.37468 Y(19) 0.04301 0.00077 -0.00522 0.03780 Z(19) 0.03846 -0.00111 -0.00294 0.03552 X(20) 5.23172 -0.00551 -0.01290 5.21882 Y(20) 1.07086 0.00363 0.01777 1.08863 Z(20) -0.09986 0.00025 0.00015 -0.09971 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 23 -494.62991547 -8.90e-05 1.34e-03 4.50e-04 o 5.91e-02 1.60e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7278464532 -2.0642887169 -0.0954973821 H -3.8010630985 -2.1321051390 -0.3158887456 H -0.1044319919 -1.1537074448 -0.0252861531 C -4.1967080864 -1.1261126954 -0.1475185506 C -1.9272725075 -0.0719545917 0.0235940468 H -3.8604789641 0.9249015909 0.1818367068 N -1.3030509457 1.0969476062 0.1114638234 H -1.8742991230 1.9325910959 0.1599015113 H -0.2077649239 1.1599580665 0.0764835898 C -3.4183060091 -0.0562690725 0.0290602258 N -1.2238680183 -1.1892026852 -0.0674512158 H -5.2843749605 -1.0274059279 -0.1340424511 H 3.6453138960 2.1092042334 -0.1848709511 O 1.2858680698 1.1819674209 0.0144387587 C 4.1273844959 1.1329229734 -0.0873824608 C 1.8780138110 0.0609828413 0.0348142737 H 3.8146220469 -0.9626069245 0.1281795165 O 1.3147372063 -1.0756618547 0.0499425212 C 3.3746799800 0.0377958433 0.0355211274 H 5.2188165438 1.0886275701 -0.0997138743 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.728206116246 -2.064366626408 -0.095439901267 H -3.801422761475 -2.132183048429 -0.315831264796 H -0.104791654901 -1.153785354288 -0.025228672243 C -4.197067749402 -1.126190604886 -0.147461069791 C -1.927632170497 -0.072032501159 0.023651527612 H -3.860838627086 0.924823681463 0.181894187657 N -1.303410608684 1.096869696727 0.111521304250 H -1.874658785993 1.932513186475 0.159958992108 H -0.208124586901 1.159880157008 0.076541070609 C -3.418665672133 -0.056346981997 0.029117706660 N -1.224227681269 -1.189280594708 -0.067393734897 H -5.284734623470 -1.027483837349 -0.133984970261 H 3.644954232972 2.109126323907 -0.184813470291 O 1.285508406768 1.181889511464 0.014496239595 C 4.127024832846 1.132845063913 -0.087324979945 C 1.877654147957 0.060904931796 0.034871754513 H 3.814262383877 -0.962684833940 0.128236997377 O 1.314377543266 -1.075739764205 0.050000002027 C 3.374320316953 0.037717933803 0.035578608283 H 5.218456880768 1.088549660597 -0.099656393450 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:35:04 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.728206116246 -2.064366626408 -0.095439901267 1.007825032230 H -3.801422761475 -2.132183048429 -0.315831264796 1.007825032230 H -0.104791654901 -1.153785354288 -0.025228672243 1.007825032230 C -4.197067749402 -1.126190604886 -0.147461069791 12.000000000000 C -1.927632170497 -0.072032501159 0.023651527612 12.000000000000 H -3.860838627086 0.924823681463 0.181894187657 1.007825032230 N -1.303410608684 1.096869696727 0.111521304250 14.003074004430 H -1.874658785993 1.932513186475 0.159958992108 1.007825032230 H -0.208124586901 1.159880157008 0.076541070609 1.007825032230 C -3.418665672133 -0.056346981997 0.029117706660 12.000000000000 N -1.224227681269 -1.189280594708 -0.067393734897 14.003074004430 H -5.284734623470 -1.027483837349 -0.133984970261 1.007825032230 H 3.644954232972 2.109126323907 -0.184813470291 1.007825032230 O 1.285508406768 1.181889511464 0.014496239595 15.994914619570 C 4.127024832846 1.132845063913 -0.087324979945 12.000000000000 C 1.877654147957 0.060904931796 0.034871754513 12.000000000000 H 3.814262383877 -0.962684833940 0.128236997377 1.007825032230 O 1.314377543266 -1.075739764205 0.050000002027 15.994914619570 C 3.374320316953 0.037717933803 0.035578608283 12.000000000000 H 5.218456880768 1.088549660597 -0.099656393450 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15246 B = 0.01650 C = 0.01491 [cm^-1] Rotational constants: A = 4570.51559 B = 494.71250 C = 447.03450 [MHz] Nuclear repulsion = 497.558088068497455 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421731 Total Blocks = 3101 Max Points = 256 Max Functions = 164 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5125 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8922948550E-03. Reciprocal condition number of the overlap matrix is 3.5995061025E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63310839028424 -4.94633e+02 2.21378e-04 @DF-RKS iter 1: -494.62973114719165 3.37724e-03 7.09509e-05 DIIS @DF-RKS iter 2: -494.62947485951594 2.56288e-04 1.50880e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62981367742236 -3.38818e-04 1.78067e-05 DIIS @DF-RKS iter 4: -494.62981857977843 -4.90236e-06 4.53444e-06 DIIS @DF-RKS iter 5: -494.62981882981347 -2.50035e-07 2.18788e-06 DIIS @DF-RKS iter 6: -494.62981890894520 -7.91317e-08 4.43734e-07 DIIS @DF-RKS iter 7: -494.62981891229606 -3.35086e-09 1.16317e-07 DIIS @DF-RKS iter 8: -494.62981891246937 -1.73316e-10 6.04601e-08 DIIS @DF-RKS iter 9: -494.62981891253776 -6.83826e-11 1.45724e-08 DIIS @DF-RKS iter 10: -494.62981891254174 -3.97904e-12 5.23302e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999049818 ; deviation = -9.502e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.079111 2A -19.075886 3A -14.355248 4A -14.347851 5A -10.307916 6A -10.263748 7A -10.240142 8A -10.238068 9A -10.170800 10A -10.166406 11A -1.022913 12A -0.983984 13A -0.934313 14A -0.884959 15A -0.815971 16A -0.750007 17A -0.674066 18A -0.612053 19A -0.600387 20A -0.558614 21A -0.543572 22A -0.502754 23A -0.490579 24A -0.478989 25A -0.449094 26A -0.433890 27A -0.426468 28A -0.417045 29A -0.400901 30A -0.386915 31A -0.380390 32A -0.345431 33A -0.311504 34A -0.274362 35A -0.251178 36A -0.242539 37A -0.240881 38A -0.233369 Virtual: 39A -0.072177 40A -0.004908 41A 0.033366 42A 0.042825 43A 0.056886 44A 0.075978 45A 0.107055 46A 0.127111 47A 0.130920 48A 0.136183 49A 0.143885 50A 0.169363 51A 0.213201 52A 0.224681 53A 0.247602 54A 0.276530 55A 0.301844 56A 0.327434 57A 0.331653 58A 0.351604 59A 0.373565 60A 0.387206 61A 0.411451 62A 0.430894 63A 0.442957 64A 0.457452 65A 0.478188 66A 0.482797 67A 0.489009 68A 0.498302 69A 0.513471 70A 0.514215 71A 0.526841 72A 0.545061 73A 0.547999 74A 0.571385 75A 0.600336 76A 0.610780 77A 0.610870 78A 0.632944 79A 0.645848 80A 0.655611 81A 0.672719 82A 0.686080 83A 0.714758 84A 0.724622 85A 0.736024 86A 0.745541 87A 0.767264 88A 0.780881 89A 0.789168 90A 0.842400 91A 0.869131 92A 0.884303 93A 0.924531 94A 0.929212 95A 0.936304 96A 0.947652 97A 0.972830 98A 0.975515 99A 0.986273 100A 1.010090 101A 1.022576 102A 1.024042 103A 1.042637 104A 1.059196 105A 1.077088 106A 1.080664 107A 1.107203 108A 1.112856 109A 1.163948 110A 1.185220 111A 1.226602 112A 1.260386 113A 1.292351 114A 1.325755 115A 1.332606 116A 1.355397 117A 1.422442 118A 1.433106 119A 1.438011 120A 1.452405 121A 1.467989 122A 1.481851 123A 1.483511 124A 1.517215 125A 1.521997 126A 1.530939 127A 1.550122 128A 1.575159 129A 1.590131 130A 1.614651 131A 1.629330 132A 1.634535 133A 1.653660 134A 1.660549 135A 1.673795 136A 1.677663 137A 1.698205 138A 1.715495 139A 1.723102 140A 1.739292 141A 1.765682 142A 1.838878 143A 1.857445 144A 1.880655 145A 1.885349 146A 1.897209 147A 1.931679 148A 1.959443 149A 1.966650 150A 1.977909 151A 2.037328 152A 2.054766 153A 2.063993 154A 2.104014 155A 2.127869 156A 2.136247 157A 2.157895 158A 2.185496 159A 2.195287 160A 2.236194 161A 2.263664 162A 2.270253 163A 2.312433 164A 2.332111 165A 2.392014 166A 2.404282 167A 2.411375 168A 2.436381 169A 2.442233 170A 2.480036 171A 2.602229 172A 2.641579 173A 2.665634 174A 2.694125 175A 2.700726 176A 2.736595 177A 2.793216 178A 2.834273 179A 2.861958 180A 2.934407 181A 2.979297 182A 3.062814 183A 3.174665 184A 3.202305 185A 3.251764 186A 3.395382 187A 3.398657 188A 3.516450 189A 3.651802 190A 3.710568 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62981891254174 => Energetics <= Nuclear Repulsion Energy = 497.5580880684974545 One-Electron Energy = -1659.4643072220583235 Two-Electron Energy = 721.7259951169460237 DFT Exchange-Correlation Energy = -54.4495948759268700 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6298189125417366 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 : 1.3032355 -3.9035730 -2.6003375 Dipole Y : -0.0314503 -0.1169777 -0.1484280 Dipole Z : 0.2694585 -0.2888621 -0.0194035 Magnitude : 2.6046425 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:35:46 2023 Module time: user time = 41.69 seconds = 0.69 minutes system time = 0.19 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1411.75 seconds = 23.53 minutes system time = 8.45 seconds = 0.14 minutes total time = 1428 seconds = 23.80 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:35:46 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.728206116246 -2.064366626408 -0.095439901267 1.007825032230 H -3.801422761475 -2.132183048429 -0.315831264796 1.007825032230 H -0.104791654901 -1.153785354288 -0.025228672243 1.007825032230 C -4.197067749402 -1.126190604886 -0.147461069791 12.000000000000 C -1.927632170497 -0.072032501159 0.023651527612 12.000000000000 H -3.860838627086 0.924823681463 0.181894187657 1.007825032230 N -1.303410608684 1.096869696727 0.111521304250 14.003074004430 H -1.874658785993 1.932513186475 0.159958992108 1.007825032230 H -0.208124586901 1.159880157008 0.076541070609 1.007825032230 C -3.418665672133 -0.056346981997 0.029117706660 12.000000000000 N -1.224227681269 -1.189280594708 -0.067393734897 14.003074004430 H -5.284734623470 -1.027483837349 -0.133984970261 1.007825032230 H 3.644954232972 2.109126323907 -0.184813470291 1.007825032230 O 1.285508406768 1.181889511464 0.014496239595 15.994914619570 C 4.127024832846 1.132845063913 -0.087324979945 12.000000000000 C 1.877654147957 0.060904931796 0.034871754513 12.000000000000 H 3.814262383877 -0.962684833940 0.128236997377 1.007825032230 O 1.314377543266 -1.075739764205 0.050000002027 15.994914619570 C 3.374320316953 0.037717933803 0.035578608283 12.000000000000 H 5.218456880768 1.088549660597 -0.099656393450 1.007825032230 Nuclear repulsion = 497.558088068497455 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421731 Total Blocks = 3101 Max Points = 256 Max Functions = 164 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000678215784 0.001466350591 -0.000153553012 2 -0.000138545929 -0.000723934079 -0.000025669642 3 -0.000064847839 -0.000136527306 -0.000030371673 4 0.002955563393 0.000111564811 0.000077936005 5 -0.001692442664 -0.000042142459 0.000060279495 6 0.002839048887 -0.003746116015 -0.000696645935 7 0.003328598306 0.001434617211 0.000292260672 8 -0.000826903838 0.000523885788 0.000131024359 9 -0.000841239816 0.000272967142 0.000069226138 10 -0.008539754139 0.005030918591 0.000725270900 11 0.004165758089 -0.005505583530 -0.000462015382 12 -0.000152162955 0.000585592919 0.000082614753 13 -0.000189295236 -0.000185796665 -0.000228784776 14 -0.001272652055 0.001023271227 0.000018819762 15 0.000858627581 -0.002361285660 0.000215526830 16 0.002652331267 -0.005438835375 0.000195885347 17 0.000227583742 -0.001888560776 0.000393596297 18 -0.000848611341 0.004529019699 -0.000192355989 19 -0.002736219615 0.004742656987 -0.000312045879 20 -0.000418281948 0.000241638072 -0.000113870423 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:36:01 2023 Module time: user time = 14.70 seconds = 0.24 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1426.45 seconds = 23.77 minutes system time = 8.56 seconds = 0.14 minutes total time = 1443 seconds = 24.05 minutes ----------------------------------------- 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 1.000000 1.007825 -3.26583625 -3.90108755 -0.18035527 1.000000 1.007825 -7.18364791 -4.02924201 -0.59683459 1.000000 1.007825 -0.19802753 -2.18033833 -0.04767528 6.000000 12.000000 -7.93130858 -2.12819181 -0.27866104 6.000000 12.000000 -3.64269687 -0.13612170 0.04469491 1.000000 1.007825 -7.29592762 1.74766347 0.34373020 7.000000 14.003074 -2.46308908 2.07278332 0.21074472 1.000000 1.007825 -3.54259168 3.65192066 0.30227869 1.000000 1.007825 -0.39329847 2.19185584 0.14464166 6.000000 12.000000 -6.46034183 -0.10648036 0.05502449 7.000000 14.003074 -2.31345503 -2.24741461 -0.12735570 1.000000 1.007825 -9.98670108 -1.94166305 -0.25319490 1.000000 1.007825 6.88796524 3.98567112 -0.34924684 8.000000 15.994915 2.42925882 2.23344749 0.02739392 6.000000 12.000000 7.79894665 2.14076691 -0.16502030 6.000000 12.000000 3.54825210 0.11509364 0.06589807 1.000000 1.007825 7.20791128 -1.81921068 0.24233280 8.000000 15.994915 2.48381358 -2.03285354 0.09448631 6.000000 12.000000 6.37654126 0.07127656 0.06723383 1.000000 1.007825 9.86145430 2.05706073 -0.18832329 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.265836 -1.728206 Y(1) = -3.901088 -2.064367 Z(1) = -0.180355 -0.095440 X(2) = -7.183648 -3.801423 Y(2) = -4.029242 -2.132183 Z(2) = -0.596835 -0.315831 X(3) = -0.198028 -0.104792 Y(3) = -2.180338 -1.153785 Z(3) = -0.047675 -0.025229 X(4) = -7.931309 -4.197068 Y(4) = -2.128192 -1.126191 Z(4) = -0.278661 -0.147461 X(5) = -3.642697 -1.927632 Y(5) = -0.136122 -0.072033 Z(5) = 0.044695 0.023652 X(6) = -7.295928 -3.860839 Y(6) = 1.747663 0.924824 Z(6) = 0.343730 0.181894 X(7) = -2.463089 -1.303411 Y(7) = 2.072783 1.096870 Z(7) = 0.210745 0.111521 X(8) = -3.542592 -1.874659 Y(8) = 3.651921 1.932513 Z(8) = 0.302279 0.159959 X(9) = -0.393298 -0.208125 Y(9) = 2.191856 1.159880 Z(9) = 0.144642 0.076541 X(10) = -6.460342 -3.418666 Y(10) = -0.106480 -0.056347 Z(10) = 0.055024 0.029118 X(11) = -2.313455 -1.224228 Y(11) = -2.247415 -1.189281 Z(11) = -0.127356 -0.067394 X(12) = -9.986701 -5.284735 Y(12) = -1.941663 -1.027484 Z(12) = -0.253195 -0.133985 X(13) = 6.887965 3.644954 Y(13) = 3.985671 2.109126 Z(13) = -0.349247 -0.184813 X(14) = 2.429259 1.285508 Y(14) = 2.233447 1.181890 Z(14) = 0.027394 0.014496 X(15) = 7.798947 4.127025 Y(15) = 2.140767 1.132845 Z(15) = -0.165020 -0.087325 X(16) = 3.548252 1.877654 Y(16) = 0.115094 0.060905 Z(16) = 0.065898 0.034872 X(17) = 7.207911 3.814262 Y(17) = -1.819211 -0.962685 Z(17) = 0.242333 0.128237 X(18) = 2.483814 1.314378 Y(18) = -2.032854 -1.075740 Z(18) = 0.094486 0.050000 X(19) = 6.376541 3.374320 Y(19) = 0.071277 0.037718 Z(19) = 0.067234 0.035579 X(20) = 9.861454 5.218457 Y(20) = 2.057061 1.088550 Z(20) = -0.188323 -0.099656 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.72821 -0.00559 -0.00627 -1.73448 Y(1) -2.06437 -0.01208 0.00165 -2.06272 Z(1) -0.09544 0.00127 0.00179 -0.09365 X(2) -3.80142 0.00114 0.00919 -3.79223 Y(2) -2.13218 0.00596 0.00586 -2.12633 Z(2) -0.31583 0.00021 -0.00134 -0.31717 X(3) -0.10479 0.00053 -0.00702 -0.11181 Y(3) -1.15379 0.00112 0.00140 -1.15238 Z(3) -0.02523 0.00025 0.00162 -0.02360 X(4) -4.19707 -0.02435 -0.00058 -4.19765 Y(4) -1.12619 -0.00092 0.00390 -1.12229 Z(4) -0.14746 -0.00064 -0.00002 -0.14748 X(5) -1.92763 0.01394 0.00039 -1.92724 Y(5) -0.07203 0.00035 0.00263 -0.06941 Z(5) 0.02365 -0.00050 -0.00143 0.02222 X(6) -3.86084 -0.02339 -0.00582 -3.86666 Y(6) 0.92482 0.03086 0.00412 0.92895 Z(6) 0.18189 0.00574 0.00254 0.18444 X(7) -1.30341 -0.02742 -0.00184 -1.30525 Y(7) 1.09687 -0.01182 0.00135 1.09822 Z(7) 0.11152 -0.00241 -0.00343 0.10809 X(8) -1.87466 0.00681 0.00342 -1.87124 Y(8) 1.93251 -0.00432 0.00467 1.93718 Z(8) 0.15996 -0.00108 -0.00338 0.15658 X(9) -0.20812 0.00693 0.00204 -0.20609 Y(9) 1.15988 -0.00225 -0.00239 1.15749 Z(9) 0.07654 -0.00057 -0.00301 0.07353 X(10) -3.41867 0.07036 0.00762 -3.41105 Y(10) -0.05635 -0.04145 -0.00096 -0.05731 Z(10) 0.02912 -0.00598 0.00113 0.03025 X(11) -1.22423 -0.03432 -0.00610 -1.23032 Y(11) -1.18928 0.04536 0.00318 -1.18610 Z(11) -0.06739 0.00381 0.00342 -0.06397 X(12) -5.28473 0.00125 0.00268 -5.28206 Y(12) -1.02748 -0.00482 -0.00839 -1.03588 Z(12) -0.13398 -0.00068 -0.00046 -0.13444 X(13) 3.64495 0.00156 -0.01389 3.63107 Y(13) 2.10913 0.00153 -0.00413 2.10500 Z(13) -0.18481 0.00188 0.00589 -0.17892 X(14) 1.28551 0.01049 0.00341 1.28891 Y(14) 1.18189 -0.00843 -0.00221 1.17968 Z(14) 0.01450 -0.00016 -0.00121 0.01329 X(15) 4.12702 -0.00707 -0.00596 4.12106 Y(15) 1.13285 0.01945 0.00065 1.13350 Z(15) -0.08732 -0.00178 0.00160 -0.08572 X(16) 1.87765 -0.02185 0.00158 1.87923 Y(16) 0.06090 0.04481 -0.00354 0.05737 Z(16) 0.03487 -0.00161 -0.00037 0.03450 X(17) 3.81426 -0.00187 0.00493 3.81919 Y(17) -0.96268 0.01556 -0.00214 -0.96483 Z(17) 0.12824 -0.00324 -0.00570 0.12254 X(18) 1.31438 0.00699 0.00212 1.31650 Y(18) -1.07574 -0.03731 -0.00632 -1.08206 Z(18) 0.05000 0.00158 0.00094 0.05094 X(19) 3.37432 0.02254 0.00421 3.37854 Y(19) 0.03772 -0.03907 -0.00756 0.03016 Z(19) 0.03558 0.00257 -0.00189 0.03369 X(20) 5.21846 0.00345 -0.00355 5.21490 Y(20) 1.08855 -0.00199 0.01106 1.09961 Z(20) -0.09966 0.00094 0.00045 -0.09921 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 24 -494.62981891 9.66e-05 8.54e-03 2.24e-03 o 2.62e-02 8.51e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7344798627 -2.0627173232 -0.0936463363 H -3.7922342856 -2.1263255889 -0.3171744869 H -0.1118138020 -1.1523839914 -0.0236039962 C -4.1976493131 -1.1222928650 -0.1474795052 C -1.9272449093 -0.0694074015 0.0222183761 H -3.8666575673 0.9289452375 0.1844382006 N -1.3052545974 1.0982196261 0.1080865081 H -1.8712414403 1.9371781982 0.1565798640 H -0.2060867409 1.1574943085 0.0735316545 C -3.4110484213 -0.0573113431 0.0302520996 N -1.2303242853 -1.1860992068 -0.0639745395 H -5.2820581331 -1.0358785283 -0.1344403531 H 3.6310680373 2.1049960588 -0.1789196662 O 1.2889134951 1.1796785412 0.0132850097 C 4.1210633276 1.1334958582 -0.0857244419 C 1.8792300854 0.0573685528 0.0345011323 H 3.8191912390 -0.9648297190 0.1225395216 O 1.3164975584 -1.0820637565 0.0509387360 C 3.3785352197 0.0301588362 0.0336931224 H 5.2149027115 1.0996093730 -0.0992063320 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.734830314114 -2.061873343095 -0.093520760897 H -3.792584737040 -2.125481608858 -0.317048911510 H -0.112164253459 -1.151540011359 -0.023478420723 C -4.197999764534 -1.121448884973 -0.147353929797 C -1.927595360774 -0.068563421412 0.022343951568 H -3.867008018765 0.929789217553 0.184563776013 N -1.305605048875 1.099063606127 0.108212083546 H -1.871591891707 1.938022178271 0.156705439433 H -0.206437192293 1.158338288550 0.073657229958 C -3.411398872706 -0.056467363082 0.030377675071 N -1.230674736777 -1.185255226754 -0.063848964047 H -5.282408584562 -1.035034548264 -0.134314777701 H 3.630717585876 2.105840038855 -0.178794090781 O 1.288563043645 1.180522521209 0.013410585118 C 4.120712876123 1.134339838224 -0.085598866453 C 1.878879633999 0.058212532894 0.034626707773 H 3.818840787589 -0.963985738918 0.122665097001 O 1.316147106983 -1.081219776409 0.051064311414 C 3.378184768319 0.031002816271 0.033818697792 H 5.214552260067 1.100453353018 -0.099080756516 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:36:01 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.734830314114 -2.061873343095 -0.093520760897 1.007825032230 H -3.792584737040 -2.125481608858 -0.317048911510 1.007825032230 H -0.112164253459 -1.151540011359 -0.023478420723 1.007825032230 C -4.197999764534 -1.121448884973 -0.147353929797 12.000000000000 C -1.927595360774 -0.068563421412 0.022343951568 12.000000000000 H -3.867008018765 0.929789217553 0.184563776013 1.007825032230 N -1.305605048875 1.099063606127 0.108212083546 14.003074004430 H -1.871591891707 1.938022178271 0.156705439433 1.007825032230 H -0.206437192293 1.158338288550 0.073657229958 1.007825032230 C -3.411398872706 -0.056467363082 0.030377675071 12.000000000000 N -1.230674736777 -1.185255226754 -0.063848964047 14.003074004430 H -5.282408584562 -1.035034548264 -0.134314777701 1.007825032230 H 3.630717585876 2.105840038855 -0.178794090781 1.007825032230 O 1.288563043645 1.180522521209 0.013410585118 15.994914619570 C 4.120712876123 1.134339838224 -0.085598866453 12.000000000000 C 1.878879633999 0.058212532894 0.034626707773 12.000000000000 H 3.818840787589 -0.963985738918 0.122665097001 1.007825032230 O 1.316147106983 -1.081219776409 0.051064311414 15.994914619570 C 3.378184768319 0.031002816271 0.033818697792 12.000000000000 H 5.214552260067 1.100453353018 -0.099080756516 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15218 B = 0.01651 C = 0.01492 [cm^-1] Rotational constants: A = 4562.29892 B = 495.03142 C = 447.20303 [MHz] Nuclear repulsion = 497.610739106535902 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421717 Total Blocks = 3084 Max Points = 256 Max Functions = 164 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48658 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4848 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8527916870E-03. Reciprocal condition number of the overlap matrix is 3.5192336742E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62895673896276 -4.94629e+02 1.85091e-04 @DF-RKS iter 1: -494.62992780165757 -9.71063e-04 5.30437e-05 DIIS @DF-RKS iter 2: -494.62983591237617 9.18893e-05 9.75537e-05 DIIS @DF-RKS iter 3: -494.62997291199804 -1.37000e-04 1.79368e-05 DIIS @DF-RKS iter 4: -494.62997769171903 -4.77972e-06 3.68929e-06 DIIS @DF-RKS iter 5: -494.62997784826575 -1.56547e-07 1.89225e-06 DIIS @DF-RKS iter 6: -494.62997790732180 -5.90560e-08 3.05526e-07 DIIS @DF-RKS iter 7: -494.62997790849261 -1.17080e-09 1.63657e-07 DIIS @DF-RKS iter 8: -494.62997790894542 -4.52815e-10 4.64380e-08 DIIS @DF-RKS iter 9: -494.62997790898453 -3.91083e-11 1.12086e-08 DIIS @DF-RKS iter 10: -494.62997790898675 -2.21689e-12 4.25358e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999067899 ; deviation = -9.321e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078811 2A -19.076490 3A -14.355506 4A -14.348646 5A -10.307719 6A -10.263776 7A -10.240375 8A -10.238055 9A -10.170549 10A -10.166024 11A -1.021863 12A -0.985793 13A -0.933825 14A -0.886182 15A -0.815861 16A -0.749600 17A -0.675009 18A -0.612519 19A -0.599318 20A -0.558478 21A -0.543861 22A -0.503153 23A -0.490752 24A -0.479817 25A -0.448371 26A -0.432887 27A -0.428080 28A -0.416634 29A -0.401194 30A -0.386196 31A -0.379855 32A -0.346119 33A -0.311341 34A -0.275003 35A -0.250676 36A -0.242361 37A -0.240572 38A -0.233569 Virtual: 39A -0.072557 40A -0.004585 41A 0.033156 42A 0.042320 43A 0.058262 44A 0.075735 45A 0.107546 46A 0.125897 47A 0.130161 48A 0.136821 49A 0.144830 50A 0.169115 51A 0.214601 52A 0.224628 53A 0.247242 54A 0.277055 55A 0.300595 56A 0.327607 57A 0.331877 58A 0.350110 59A 0.372805 60A 0.388302 61A 0.412080 62A 0.430735 63A 0.444080 64A 0.458198 65A 0.478380 66A 0.482018 67A 0.489351 68A 0.497883 69A 0.513223 70A 0.513964 71A 0.526614 72A 0.545273 73A 0.548091 74A 0.571747 75A 0.600189 76A 0.610084 77A 0.610443 78A 0.632829 79A 0.644317 80A 0.655070 81A 0.672146 82A 0.686337 83A 0.714759 84A 0.723676 85A 0.737215 86A 0.744918 87A 0.766352 88A 0.781264 89A 0.788779 90A 0.841794 91A 0.868783 92A 0.883684 93A 0.924313 94A 0.929785 95A 0.936504 96A 0.947892 97A 0.972905 98A 0.975300 99A 0.986937 100A 1.009909 101A 1.022715 102A 1.023747 103A 1.042960 104A 1.059095 105A 1.077688 106A 1.080850 107A 1.107199 108A 1.113240 109A 1.163446 110A 1.183539 111A 1.226524 112A 1.260030 113A 1.291976 114A 1.324805 115A 1.334444 116A 1.357914 117A 1.421654 118A 1.433196 119A 1.436934 120A 1.451522 121A 1.468639 122A 1.482711 123A 1.483944 124A 1.516001 125A 1.522542 126A 1.531855 127A 1.549844 128A 1.578148 129A 1.588972 130A 1.614917 131A 1.627608 132A 1.635093 133A 1.654794 134A 1.660275 135A 1.673326 136A 1.677810 137A 1.697612 138A 1.712968 139A 1.723658 140A 1.736797 141A 1.765366 142A 1.839375 143A 1.856826 144A 1.880185 145A 1.884221 146A 1.897822 147A 1.930783 148A 1.958244 149A 1.966792 150A 1.976503 151A 2.040103 152A 2.053860 153A 2.065568 154A 2.102897 155A 2.128705 156A 2.137707 157A 2.155972 158A 2.185469 159A 2.196284 160A 2.237648 161A 2.262887 162A 2.270593 163A 2.310625 164A 2.332212 165A 2.386305 166A 2.402259 167A 2.413857 168A 2.438515 169A 2.445510 170A 2.478624 171A 2.603067 172A 2.643695 173A 2.665934 174A 2.694522 175A 2.699772 176A 2.734534 177A 2.787516 178A 2.834156 179A 2.860650 180A 2.930979 181A 2.976720 182A 3.064151 183A 3.178584 184A 3.202878 185A 3.254229 186A 3.393157 187A 3.397120 188A 3.516764 189A 3.646414 190A 3.702074 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62997790898675 => Energetics <= Nuclear Repulsion Energy = 497.6107391065359025 One-Electron Energy = -1659.5654844182963643 Two-Electron Energy = 721.7735211643981756 DFT Exchange-Correlation Energy = -54.4487537616243955 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6299779089866888 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 : 1.3083416 -3.9202217 -2.6118801 Dipole Y : -0.0458384 -0.0981495 -0.1439879 Dipole Z : 0.2678469 -0.2891654 -0.0213185 Magnitude : 2.6159328 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:36:43 2023 Module time: user time = 41.64 seconds = 0.69 minutes system time = 0.18 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1468.24 seconds = 24.47 minutes system time = 8.74 seconds = 0.15 minutes total time = 1485 seconds = 24.75 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:36:43 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.734830314114 -2.061873343095 -0.093520760897 1.007825032230 H -3.792584737040 -2.125481608858 -0.317048911510 1.007825032230 H -0.112164253459 -1.151540011359 -0.023478420723 1.007825032230 C -4.197999764534 -1.121448884973 -0.147353929797 12.000000000000 C -1.927595360774 -0.068563421412 0.022343951568 12.000000000000 H -3.867008018765 0.929789217553 0.184563776013 1.007825032230 N -1.305605048875 1.099063606127 0.108212083546 14.003074004430 H -1.871591891707 1.938022178271 0.156705439433 1.007825032230 H -0.206437192293 1.158338288550 0.073657229958 1.007825032230 C -3.411398872706 -0.056467363082 0.030377675071 12.000000000000 N -1.230674736777 -1.185255226754 -0.063848964047 14.003074004430 H -5.282408584562 -1.035034548264 -0.134314777701 1.007825032230 H 3.630717585876 2.105840038855 -0.178794090781 1.007825032230 O 1.288563043645 1.180522521209 0.013410585118 15.994914619570 C 4.120712876123 1.134339838224 -0.085598866453 12.000000000000 C 1.878879633999 0.058212532894 0.034626707773 12.000000000000 H 3.818840787589 -0.963985738918 0.122665097001 1.007825032230 O 1.316147106983 -1.081219776409 0.051064311414 15.994914619570 C 3.378184768319 0.031002816271 0.033818697792 12.000000000000 H 5.214552260067 1.100453353018 -0.099080756516 1.007825032230 Nuclear repulsion = 497.610739106535902 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421717 Total Blocks = 3084 Max Points = 256 Max Functions = 164 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000031092984 0.000079021106 -0.000276165034 2 0.001024284300 -0.001238212705 -0.000055331990 3 -0.000102655932 0.000487138572 -0.000021277840 4 -0.003624636617 0.002852663290 0.000360080379 5 0.000204839485 -0.001193983631 -0.000657722992 6 -0.001002656201 0.001778702654 0.000109970695 7 -0.001323617585 -0.000314499478 0.000357253185 8 -0.000282583847 0.000838211877 0.000169345006 9 0.000581238850 0.000023483429 -0.000011515278 10 0.002424951122 -0.002143508733 0.000071212785 11 0.000096868502 -0.000978048133 0.000107227604 12 0.002355129549 -0.000795010639 -0.000133879784 13 0.000236805262 -0.000675992825 -0.000198336420 14 -0.000752122453 0.002131466146 -0.000056360986 15 -0.001479066883 -0.000547165501 0.000090503052 16 0.001954173817 -0.002075925082 0.000209949942 17 -0.000997494905 0.000887601252 0.000148867770 18 -0.000477923382 0.001330379390 -0.000105333391 19 0.000288101298 -0.000725531772 0.000039909815 20 0.000828931904 0.000213652043 -0.000102782570 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:36:58 2023 Module time: user time = 14.72 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1482.96 seconds = 24.72 minutes system time = 8.86 seconds = 0.15 minutes total time = 1500 seconds = 25.00 minutes ----------------------------------------- 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 1.000000 1.007825 -3.27835417 -3.89637592 -0.17672863 1.000000 1.007825 -7.16694646 -4.01657813 -0.59913561 1.000000 1.007825 -0.21195972 -2.17609524 -0.04436779 6.000000 12.000000 -7.93306983 -2.11923126 -0.27845857 6.000000 12.000000 -3.64262731 -0.12956609 0.04222395 1.000000 1.007825 -7.30758608 1.75704698 0.34877499 7.000000 14.003074 -2.46723597 2.07692921 0.20449120 1.000000 1.007825 -3.53679609 3.66233114 0.29613036 1.000000 1.007825 -0.39010976 2.18894213 0.13919199 6.000000 12.000000 -6.44660957 -0.10670785 0.05740549 7.000000 14.003074 -2.32563820 -2.23980777 -0.12065706 1.000000 1.007825 -9.98230551 -1.95593183 -0.25381814 1.000000 1.007825 6.86106188 3.97946094 -0.33787186 8.000000 15.994915 2.43503125 2.23086425 0.02534233 6.000000 12.000000 7.78701878 2.14359163 -0.16175841 6.000000 12.000000 3.55056793 0.11000574 0.06543499 1.000000 1.007825 7.21656321 -1.82166904 0.23180344 8.000000 15.994915 2.48715757 -2.04320926 0.09649756 6.000000 12.000000 6.38384401 0.05858683 0.06390808 1.000000 1.007825 9.85407564 2.07955545 -0.18723549 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.278354 -1.734830 Y(1) = -3.896376 -2.061873 Z(1) = -0.176729 -0.093521 X(2) = -7.166946 -3.792585 Y(2) = -4.016578 -2.125482 Z(2) = -0.599136 -0.317049 X(3) = -0.211960 -0.112164 Y(3) = -2.176095 -1.151540 Z(3) = -0.044368 -0.023478 X(4) = -7.933070 -4.198000 Y(4) = -2.119231 -1.121449 Z(4) = -0.278459 -0.147354 X(5) = -3.642627 -1.927595 Y(5) = -0.129566 -0.068563 Z(5) = 0.042224 0.022344 X(6) = -7.307586 -3.867008 Y(6) = 1.757047 0.929789 Z(6) = 0.348775 0.184564 X(7) = -2.467236 -1.305605 Y(7) = 2.076929 1.099064 Z(7) = 0.204491 0.108212 X(8) = -3.536796 -1.871592 Y(8) = 3.662331 1.938022 Z(8) = 0.296130 0.156705 X(9) = -0.390110 -0.206437 Y(9) = 2.188942 1.158338 Z(9) = 0.139192 0.073657 X(10) = -6.446610 -3.411399 Y(10) = -0.106708 -0.056467 Z(10) = 0.057405 0.030378 X(11) = -2.325638 -1.230675 Y(11) = -2.239808 -1.185255 Z(11) = -0.120657 -0.063849 X(12) = -9.982306 -5.282409 Y(12) = -1.955932 -1.035035 Z(12) = -0.253818 -0.134315 X(13) = 6.861062 3.630718 Y(13) = 3.979461 2.105840 Z(13) = -0.337872 -0.178794 X(14) = 2.435031 1.288563 Y(14) = 2.230864 1.180523 Z(14) = 0.025342 0.013411 X(15) = 7.787019 4.120713 Y(15) = 2.143592 1.134340 Z(15) = -0.161758 -0.085599 X(16) = 3.550568 1.878880 Y(16) = 0.110006 0.058213 Z(16) = 0.065435 0.034627 X(17) = 7.216563 3.818841 Y(17) = -1.821669 -0.963986 Z(17) = 0.231803 0.122665 X(18) = 2.487158 1.316147 Y(18) = -2.043209 -1.081220 Z(18) = 0.096498 0.051064 X(19) = 6.383844 3.378185 Y(19) = 0.058587 0.031003 Z(19) = 0.063908 0.033819 X(20) = 9.854076 5.214552 Y(20) = 2.079555 1.100453 Z(20) = -0.187235 -0.099081 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73483 -0.00026 -0.00930 -1.74413 Y(1) -2.06187 -0.00065 0.00310 -2.05878 Z(1) -0.09352 0.00228 0.00363 -0.08989 X(2) -3.79258 -0.00844 0.01238 -3.78020 Y(2) -2.12548 0.01020 0.01175 -2.11373 Z(2) -0.31705 0.00046 -0.00216 -0.31921 X(3) -0.11216 0.00085 -0.00939 -0.12155 Y(3) -1.15154 -0.00401 0.00005 -1.15149 Z(3) -0.02348 0.00018 0.00293 -0.02055 X(4) -4.19800 0.02986 0.01305 -4.18495 Y(4) -1.12145 -0.02350 -0.00283 -1.12427 Z(4) -0.14735 -0.00297 -0.00095 -0.14830 X(5) -1.92760 -0.00169 -0.00296 -1.93056 Y(5) -0.06856 0.00984 0.00917 -0.05939 Z(5) 0.02234 0.00542 0.00083 0.02318 X(6) -3.86701 0.00826 -0.00524 -3.87224 Y(6) 0.92979 -0.01465 0.00329 0.93308 Z(6) 0.18456 -0.00091 0.00402 0.18859 X(7) -1.30561 0.01090 0.00401 -1.30159 Y(7) 1.09906 0.00259 0.00428 1.10334 Z(7) 0.10821 -0.00294 -0.00627 0.10195 X(8) -1.87159 0.00233 0.00579 -1.86580 Y(8) 1.93802 -0.00691 0.00559 1.94361 Z(8) 0.15671 -0.00140 -0.00592 0.15078 X(9) -0.20644 -0.00479 0.00161 -0.20483 Y(9) 1.15834 -0.00019 -0.00222 1.15612 Z(9) 0.07366 0.00009 -0.00470 0.06896 X(10) -3.41140 -0.01998 0.00148 -3.40992 Y(10) -0.05647 0.01766 0.00747 -0.04900 Z(10) 0.03038 -0.00059 0.00146 0.03184 X(11) -1.23067 -0.00080 -0.00863 -1.23931 Y(11) -1.18526 0.00806 0.00666 -1.17859 Z(11) -0.06385 -0.00088 0.00453 -0.05932 X(12) -5.28241 -0.01940 -0.00479 -5.28720 Y(12) -1.03503 0.00655 -0.00915 -1.04418 Z(12) -0.13431 0.00110 -0.00003 -0.13434 X(13) 3.63072 -0.00195 -0.02414 3.60658 Y(13) 2.10584 0.00557 -0.00290 2.10294 Z(13) -0.17879 0.00163 0.00992 -0.16887 X(14) 1.28856 0.00620 0.00392 1.29248 Y(14) 1.18052 -0.01756 -0.00673 1.17380 Z(14) 0.01341 0.00046 -0.00155 0.01186 X(15) 4.12071 0.01219 -0.00369 4.11702 Y(15) 1.13434 0.00451 0.00032 1.13466 Z(15) -0.08560 -0.00075 0.00270 -0.08290 X(16) 1.87888 -0.01610 -0.00005 1.87883 Y(16) 0.05821 0.01710 -0.00474 0.05348 Z(16) 0.03463 -0.00173 -0.00117 0.03346 X(17) 3.81884 0.00822 0.00912 3.82796 Y(17) -0.96399 -0.00731 -0.00401 -0.96800 Z(17) 0.12267 -0.00123 -0.00947 0.11319 X(18) 1.31615 0.00394 0.00188 1.31803 Y(18) -1.08122 -0.01096 -0.00922 -1.09044 Z(18) 0.05106 0.00087 0.00174 0.05280 X(19) 3.37818 -0.00237 0.00620 3.38438 Y(19) 0.03100 0.00598 -0.00840 0.02260 Z(19) 0.03382 -0.00033 -0.00277 0.03105 X(20) 5.21455 -0.00683 -0.00937 5.20518 Y(20) 1.10045 -0.00176 0.01806 1.11851 Z(20) -0.09908 0.00085 0.00100 -0.09808 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 25 -494.62997791 -1.59e-04 3.62e-03 1.10e-03 o 4.56e-02 1.32e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7441304057 -2.0587766411 -0.0898863180 H -3.7802035644 -2.1137344643 -0.3192051304 H -0.1215524470 -1.1514883782 -0.0205484683 C -4.1849456752 -1.1242742013 -0.1483039693 C -1.9305597194 -0.0593949157 0.0231785869 H -3.8722434906 0.9330793551 0.1885867098 N -1.3015930668 1.1033426138 0.1019452755 H -1.8657979039 1.9436129626 0.1507808386 H -0.2048263106 1.1561224163 0.0689577141 C -3.4099169223 -0.0490007704 0.0318373229 N -1.2393053778 -1.1785903258 -0.0593154785 H -5.2872023779 -1.0441814556 -0.1343444029 H 3.6065816728 2.1029411597 -0.1688741638 O 1.2924784271 1.1737969977 0.0118644959 C 4.1170246960 1.1346552984 -0.0828963562 C 1.8788289156 0.0534771345 0.0334557082 H 3.8279633034 -0.9680003669 0.1131904723 O 1.3180295184 -1.0904354854 0.0528018179 C 3.3843845570 0.0226017862 0.0310456253 H 5.2051838480 1.1185134776 -0.0980809673 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.745276825203 -2.058311251072 -0.089740186058 H -3.781349983939 -2.113269074253 -0.319058998501 H -0.122698866590 -1.151022988203 -0.020402336339 C -4.186092094703 -1.123808811269 -0.148157837353 C -1.931706138947 -0.058929525743 0.023324718848 H -3.873389910165 0.933544745132 0.188732841741 N -1.302739486325 1.103808003816 0.102091407427 H -1.866944323409 1.944078352644 0.150926970552 H -0.205972730121 1.156587806348 0.069103846047 C -3.411063341814 -0.048535380401 0.031983454836 N -1.240451797395 -1.178124935773 -0.059169346577 H -5.288348797409 -1.043716065634 -0.134198270922 H 3.605435253205 2.103406549675 -0.168728031894 O 1.291332007577 1.174262387736 0.012010627797 C 4.115878276490 1.135120688449 -0.082750224212 C 1.877682496044 0.053942524505 0.033601840139 H 3.826816883897 -0.967534976925 0.113336604284 O 1.316883098817 -1.089970095438 0.052947949883 C 3.383238137441 0.023067176203 0.031191757227 H 5.204037428480 1.118978867549 -0.097934835357 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:36:58 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.745276825203 -2.058311251072 -0.089740186058 1.007825032230 H -3.781349983939 -2.113269074253 -0.319058998501 1.007825032230 H -0.122698866590 -1.151022988203 -0.020402336339 1.007825032230 C -4.186092094703 -1.123808811269 -0.148157837353 12.000000000000 C -1.931706138947 -0.058929525743 0.023324718848 12.000000000000 H -3.873389910165 0.933544745132 0.188732841741 1.007825032230 N -1.302739486325 1.103808003816 0.102091407427 14.003074004430 H -1.866944323409 1.944078352644 0.150926970552 1.007825032230 H -0.205972730121 1.156587806348 0.069103846047 1.007825032230 C -3.411063341814 -0.048535380401 0.031983454836 12.000000000000 N -1.240451797395 -1.178124935773 -0.059169346577 14.003074004430 H -5.288348797409 -1.043716065634 -0.134198270922 1.007825032230 H 3.605435253205 2.103406549675 -0.168728031894 1.007825032230 O 1.291332007577 1.174262387736 0.012010627797 15.994914619570 C 4.115878276490 1.135120688449 -0.082750224212 12.000000000000 C 1.877682496044 0.053942524505 0.033601840139 12.000000000000 H 3.826816883897 -0.967534976925 0.113336604284 1.007825032230 O 1.316883098817 -1.089970095438 0.052947949883 15.994914619570 C 3.383238137441 0.023067176203 0.031191757227 12.000000000000 H 5.204037428480 1.118978867549 -0.097934835357 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15165 B = 0.01653 C = 0.01493 [cm^-1] Rotational constants: A = 4546.27188 B = 495.69583 C = 447.57155 [MHz] Nuclear repulsion = 497.653744577828434 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421676 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48658 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4903 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8378265298E-03. Reciprocal condition number of the overlap matrix is 3.4840132834E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62772555344992 -4.94628e+02 2.71597e-04 @DF-RKS iter 1: -494.62958391401031 -1.85836e-03 8.14867e-05 DIIS @DF-RKS iter 2: -494.62921598109915 3.67933e-04 1.79987e-04 ADIIS/DIIS @DF-RKS iter 3: -494.62969743533574 -4.81454e-04 1.58779e-05 DIIS @DF-RKS iter 4: -494.62970122857888 -3.79324e-06 6.85568e-06 DIIS @DF-RKS iter 5: -494.62970194062177 -7.12043e-07 1.98335e-06 DIIS @DF-RKS iter 6: -494.62970200713539 -6.65136e-08 6.14599e-07 DIIS @DF-RKS iter 7: -494.62970201244286 -5.30747e-09 2.79878e-07 DIIS @DF-RKS iter 8: -494.62970201352806 -1.08520e-09 7.02912e-08 DIIS @DF-RKS iter 9: -494.62970201360559 -7.75344e-11 2.08958e-08 DIIS @DF-RKS iter 10: -494.62970201361327 -7.67386e-12 7.04901e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999064267 ; deviation = -9.357e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077606 2A -19.076934 3A -14.356241 4A -14.349466 5A -10.307836 6A -10.263387 7A -10.240927 8A -10.239258 9A -10.169514 10A -10.165332 11A -1.021044 12A -0.987203 13A -0.933482 14A -0.886975 15A -0.816410 16A -0.748167 17A -0.675842 18A -0.612999 19A -0.597385 20A -0.559656 21A -0.545084 22A -0.503036 23A -0.490144 24A -0.478320 25A -0.448779 26A -0.433907 27A -0.429298 28A -0.415706 29A -0.401981 30A -0.385339 31A -0.379773 32A -0.345588 33A -0.311672 34A -0.275542 35A -0.249445 36A -0.241973 37A -0.239797 38A -0.233383 Virtual: 39A -0.073620 40A -0.003365 41A 0.032093 42A 0.042601 43A 0.058020 44A 0.073938 45A 0.109287 46A 0.124693 47A 0.129917 48A 0.137162 49A 0.146118 50A 0.169034 51A 0.214980 52A 0.223924 53A 0.246766 54A 0.276982 55A 0.299325 56A 0.327699 57A 0.332299 58A 0.350346 59A 0.371806 60A 0.389620 61A 0.410347 62A 0.430389 63A 0.444705 64A 0.458386 65A 0.478261 66A 0.481879 67A 0.490143 68A 0.497534 69A 0.512498 70A 0.513314 71A 0.525635 72A 0.545636 73A 0.547649 74A 0.571840 75A 0.598677 76A 0.608882 77A 0.610463 78A 0.632957 79A 0.644866 80A 0.655106 81A 0.671968 82A 0.685940 83A 0.714558 84A 0.722952 85A 0.738243 86A 0.745538 87A 0.766294 88A 0.781726 89A 0.788772 90A 0.841961 91A 0.868215 92A 0.883903 93A 0.923134 94A 0.928499 95A 0.937166 96A 0.946855 97A 0.973641 98A 0.976089 99A 0.986179 100A 1.009838 101A 1.022968 102A 1.023874 103A 1.041598 104A 1.058783 105A 1.077267 106A 1.080942 107A 1.105924 108A 1.112378 109A 1.163279 110A 1.181670 111A 1.226013 112A 1.259608 113A 1.292505 114A 1.324045 115A 1.336392 116A 1.357772 117A 1.421281 118A 1.429613 119A 1.436331 120A 1.451256 121A 1.466915 122A 1.482648 123A 1.484357 124A 1.517391 125A 1.522735 126A 1.532020 127A 1.551555 128A 1.579284 129A 1.586104 130A 1.613601 131A 1.625952 132A 1.636491 133A 1.655367 134A 1.660200 135A 1.671242 136A 1.675307 137A 1.695568 138A 1.711337 139A 1.727071 140A 1.735027 141A 1.765526 142A 1.840343 143A 1.857643 144A 1.878063 145A 1.884210 146A 1.894595 147A 1.928693 148A 1.953445 149A 1.968417 150A 1.974353 151A 2.041176 152A 2.052934 153A 2.069359 154A 2.104412 155A 2.128948 156A 2.139225 157A 2.154751 158A 2.184790 159A 2.196617 160A 2.234662 161A 2.262581 162A 2.269127 163A 2.309809 164A 2.332856 165A 2.380043 166A 2.399051 167A 2.413630 168A 2.439883 169A 2.446770 170A 2.480251 171A 2.603594 172A 2.644771 173A 2.667867 174A 2.693587 175A 2.698841 176A 2.732753 177A 2.784676 178A 2.831403 179A 2.860464 180A 2.928740 181A 2.975124 182A 3.066652 183A 3.181365 184A 3.204677 185A 3.255274 186A 3.390861 187A 3.398716 188A 3.518860 189A 3.643930 190A 3.691156 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.62970201361327 => Energetics <= Nuclear Repulsion Energy = 497.6537445778284336 One-Electron Energy = -1659.6529269555260271 Two-Electron Energy = 721.8165575215533636 DFT Exchange-Correlation Energy = -54.4470771574689181 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6297020136132687 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 : 1.3050825 -3.9621623 -2.6570798 Dipole Y : -0.0592210 -0.0718062 -0.1310272 Dipole Z : 0.2663897 -0.2885179 -0.0221282 Magnitude : 2.6604005 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:37:40 2023 Module time: user time = 41.64 seconds = 0.69 minutes system time = 0.23 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1524.75 seconds = 25.41 minutes system time = 9.09 seconds = 0.15 minutes total time = 1542 seconds = 25.70 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:37:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.745276825203 -2.058311251072 -0.089740186058 1.007825032230 H -3.781349983939 -2.113269074253 -0.319058998501 1.007825032230 H -0.122698866590 -1.151022988203 -0.020402336339 1.007825032230 C -4.186092094703 -1.123808811269 -0.148157837353 12.000000000000 C -1.931706138947 -0.058929525743 0.023324718848 12.000000000000 H -3.873389910165 0.933544745132 0.188732841741 1.007825032230 N -1.302739486325 1.103808003816 0.102091407427 14.003074004430 H -1.866944323409 1.944078352644 0.150926970552 1.007825032230 H -0.205972730121 1.156587806348 0.069103846047 1.007825032230 C -3.411063341814 -0.048535380401 0.031983454836 12.000000000000 N -1.240451797395 -1.178124935773 -0.059169346577 14.003074004430 H -5.288348797409 -1.043716065634 -0.134198270922 1.007825032230 H 3.605435253205 2.103406549675 -0.168728031894 1.007825032230 O 1.291332007577 1.174262387736 0.012010627797 15.994914619570 C 4.115878276490 1.135120688449 -0.082750224212 12.000000000000 C 1.877682496044 0.053942524505 0.033601840139 12.000000000000 H 3.826816883897 -0.967534976925 0.113336604284 1.007825032230 O 1.316883098817 -1.089970095438 0.052947949883 15.994914619570 C 3.383238137441 0.023067176203 0.031191757227 12.000000000000 H 5.204037428480 1.118978867549 -0.097934835357 1.007825032230 Nuclear repulsion = 497.653744577828434 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421676 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001334448570 -0.002930318994 -0.000551715202 2 -0.002576631628 0.006874368596 0.001326501549 3 -0.000147820293 0.000537181445 -0.000007250218 4 0.011516928318 -0.008470822790 -0.001470507364 5 -0.001369805706 0.000058283759 -0.000342002100 6 -0.000804969848 0.001653253156 0.000159273523 7 0.000190941960 -0.001898975229 0.000009687126 8 -0.000771625974 0.000548532008 0.000155097743 9 -0.000166132528 -0.000326159850 -0.000006869276 10 0.005200867321 0.000097644085 0.000301972512 11 -0.001169028151 0.003236692117 0.000338169837 12 -0.008995405937 0.000046395446 0.000017868865 13 -0.001910535513 0.002602136442 -0.000465324340 14 0.001083910041 -0.000184364142 0.000040379153 15 0.005086734587 -0.002646155696 0.000142881520 16 -0.002094598335 0.005198577066 -0.000119553616 17 -0.001647262825 0.002888101714 -0.000057318083 18 -0.000197176746 -0.002412803482 0.000105197659 19 0.003362834332 -0.005410461153 0.000496582742 20 -0.003269121777 0.000472605112 -0.000030131624 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:37:55 2023 Module time: user time = 14.73 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1539.48 seconds = 25.66 minutes system time = 9.20 seconds = 0.15 minutes total time = 1557 seconds = 25.95 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29809521 -3.88964455 -0.16958437 1.000000 1.007825 -7.14571585 -3.99349978 -0.60293413 1.000000 1.007825 -0.23186725 -2.17511821 -0.03855483 6.000000 12.000000 -7.91056759 -2.12369087 -0.27997774 6.000000 12.000000 -3.65039556 -0.11136066 0.04407733 1.000000 1.007825 -7.31964611 1.76414389 0.35665338 7.000000 14.003074 -2.46182084 2.08589482 0.19292480 1.000000 1.007825 -3.52801346 3.67377565 0.28521064 1.000000 1.007825 -0.38923205 2.18563419 0.13058734 6.000000 12.000000 -6.44597551 -0.09171858 0.06043997 7.000000 14.003074 -2.34411417 -2.22633347 -0.11181386 1.000000 1.007825 -9.99353088 -1.97233752 -0.25359798 1.000000 1.007825 6.81328519 3.97486231 -0.31884977 8.000000 15.994915 2.44026383 2.21903431 0.02269680 6.000000 12.000000 7.77788271 2.14506722 -0.15637526 6.000000 12.000000 3.54830567 0.10193660 0.06349828 1.000000 1.007825 7.23163584 -1.82837612 0.21417514 8.000000 15.994915 2.48854840 -2.05974497 0.10005712 6.000000 12.000000 6.39339350 0.04359065 0.05894388 1.000000 1.007825 9.83420549 2.11456360 -0.18507002 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.298095 -1.745277 Y(1) = -3.889645 -2.058311 Z(1) = -0.169584 -0.089740 X(2) = -7.145716 -3.781350 Y(2) = -3.993500 -2.113269 Z(2) = -0.602934 -0.319059 X(3) = -0.231867 -0.122699 Y(3) = -2.175118 -1.151023 Z(3) = -0.038555 -0.020402 X(4) = -7.910568 -4.186092 Y(4) = -2.123691 -1.123809 Z(4) = -0.279978 -0.148158 X(5) = -3.650396 -1.931706 Y(5) = -0.111361 -0.058930 Z(5) = 0.044077 0.023325 X(6) = -7.319646 -3.873390 Y(6) = 1.764144 0.933545 Z(6) = 0.356653 0.188733 X(7) = -2.461821 -1.302739 Y(7) = 2.085895 1.103808 Z(7) = 0.192925 0.102091 X(8) = -3.528013 -1.866944 Y(8) = 3.673776 1.944078 Z(8) = 0.285211 0.150927 X(9) = -0.389232 -0.205973 Y(9) = 2.185634 1.156588 Z(9) = 0.130587 0.069104 X(10) = -6.445976 -3.411063 Y(10) = -0.091719 -0.048535 Z(10) = 0.060440 0.031983 X(11) = -2.344114 -1.240452 Y(11) = -2.226333 -1.178125 Z(11) = -0.111814 -0.059169 X(12) = -9.993531 -5.288349 Y(12) = -1.972338 -1.043716 Z(12) = -0.253598 -0.134198 X(13) = 6.813285 3.605435 Y(13) = 3.974862 2.103407 Z(13) = -0.318850 -0.168728 X(14) = 2.440264 1.291332 Y(14) = 2.219034 1.174262 Z(14) = 0.022697 0.012011 X(15) = 7.777883 4.115878 Y(15) = 2.145067 1.135121 Z(15) = -0.156375 -0.082750 X(16) = 3.548306 1.877682 Y(16) = 0.101937 0.053943 Z(16) = 0.063498 0.033602 X(17) = 7.231636 3.826817 Y(17) = -1.828376 -0.967535 Z(17) = 0.214175 0.113337 X(18) = 2.488548 1.316883 Y(18) = -2.059745 -1.089970 Z(18) = 0.100057 0.052948 X(19) = 6.393393 3.383238 Y(19) = 0.043591 0.023067 Z(19) = 0.058944 0.031192 X(20) = 9.834205 5.204037 Y(20) = 2.114564 1.118979 Z(20) = -0.185070 -0.097935 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74528 0.01099 0.00589 -1.73939 Y(1) -2.05831 0.02414 -0.00102 -2.05933 Z(1) -0.08974 0.00455 -0.00207 -0.09181 X(2) -3.78135 0.02123 -0.00850 -3.78985 Y(2) -2.11327 -0.05664 -0.00951 -2.12278 Z(2) -0.31906 -0.01093 0.00006 -0.31900 X(3) -0.12270 0.00122 0.00533 -0.11737 Y(3) -1.15102 -0.00443 -0.00131 -1.15233 Z(3) -0.02040 0.00006 -0.00123 -0.02164 X(4) -4.18609 -0.09488 -0.00940 -4.19549 Y(4) -1.12381 0.06979 0.00080 -1.12301 Z(4) -0.14816 0.01212 0.00057 -0.14758 X(5) -1.93171 0.01129 0.00050 -1.93121 Y(5) -0.05893 -0.00048 -0.00242 -0.06135 Z(5) 0.02332 0.00282 0.00118 0.02451 X(6) -3.87339 0.00663 0.00212 -3.87127 Y(6) 0.93354 -0.01362 -0.00404 0.92950 Z(6) 0.18873 -0.00131 -0.00215 0.18658 X(7) -1.30274 -0.00157 -0.00130 -1.30404 Y(7) 1.10381 0.01565 -0.00126 1.10255 Z(7) 0.10209 -0.00008 0.00210 0.10419 X(8) -1.86694 0.00636 -0.00273 -1.86967 Y(8) 1.94408 -0.00452 -0.00484 1.93924 Z(8) 0.15093 -0.00128 0.00324 0.15416 X(9) -0.20597 0.00137 -0.00272 -0.20870 Y(9) 1.15659 0.00269 0.00090 1.15748 Z(9) 0.06910 0.00006 0.00238 0.07148 X(10) -3.41106 -0.04285 -0.00352 -3.41458 Y(10) -0.04854 -0.00080 -0.00410 -0.05264 Z(10) 0.03198 -0.00249 -0.00196 0.03002 X(11) -1.24045 0.00963 0.00302 -1.23743 Y(11) -1.17812 -0.02667 -0.00173 -1.17986 Z(11) -0.05917 -0.00279 -0.00228 -0.06145 X(12) -5.28835 0.07411 0.00143 -5.28692 Y(12) -1.04372 -0.00038 0.00624 -1.03747 Z(12) -0.13420 -0.00015 0.00012 -0.13407 X(13) 3.60544 0.01574 0.01640 3.62184 Y(13) 2.10341 -0.02144 0.00268 2.10609 Z(13) -0.16873 0.00383 -0.00547 -0.17420 X(14) 1.29133 -0.00893 -0.00201 1.28933 Y(14) 1.17426 0.00152 0.00072 1.17499 Z(14) 0.01201 -0.00033 0.00093 0.01294 X(15) 4.11588 -0.04191 0.00425 4.12013 Y(15) 1.13512 0.02180 0.00166 1.13678 Z(15) -0.08275 -0.00118 -0.00197 -0.08472 X(16) 1.87768 0.01726 0.00136 1.87904 Y(16) 0.05394 -0.04283 0.00117 0.05512 Z(16) 0.03360 0.00098 0.00013 0.03373 X(17) 3.82682 0.01357 0.00004 3.82686 Y(17) -0.96753 -0.02379 0.00190 -0.96563 Z(17) 0.11334 0.00047 0.00469 0.11802 X(18) 1.31688 0.00162 0.00158 1.31846 Y(18) -1.08997 0.01988 0.00303 -1.08694 Z(18) 0.05295 -0.00087 -0.00086 0.05208 X(19) 3.38324 -0.02771 -0.00082 3.38242 Y(19) 0.02307 0.04458 0.00594 0.02900 Z(19) 0.03119 -0.00409 0.00135 0.03254 X(20) 5.20404 0.02693 0.00741 5.21145 Y(20) 1.11898 -0.00389 -0.01063 1.10835 Z(20) -0.09793 0.00025 -0.00031 -0.09825 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 26 -494.62970201 2.76e-04 1.15e-02 3.02e-03 o 3.10e-02 8.07e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7393904177 -2.0593321683 -0.0918106810 H -3.7898507128 -2.1227755844 -0.3189990706 H -0.1173724565 -1.1523300082 -0.0216357799 C -4.1954876901 -1.1230112983 -0.1475845861 C -1.9312073826 -0.0613527549 0.0245055305 H -3.8712714770 0.9295041413 0.1865779143 N -1.3040428403 1.1025460586 0.1041877957 H -1.8696703099 1.9392376859 0.1541640304 H -0.2086975264 1.1574828108 0.0714830330 C -3.4145801333 -0.0526401357 0.0300212179 N -1.2374340330 -1.1798572630 -0.0614501258 H -5.2869167231 -1.0374735867 -0.1340747200 H 3.6218351160 2.1060908137 -0.1742016927 O 1.2893267330 1.1749873114 0.0129427338 C 4.1201262513 1.1367788478 -0.0847226258 C 1.8790388739 0.0551163669 0.0337286408 H 3.8268552313 -0.9656336298 0.1180223000 O 1.3184632251 -1.0869370150 0.0520842347 C 3.3824161915 0.0290042613 0.0325372778 H 5.2114454297 1.1083524829 -0.0982473096 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.739041889308 -2.059577608965 -0.091734997302 H -3.789502184329 -2.123021025071 -0.318923386829 H -0.117023928071 -1.152575448874 -0.021560096133 C -4.195139161695 -1.123256738948 -0.147508902320 C -1.930858854135 -0.061598195582 0.024581214271 H -3.870922948586 0.929258700664 0.186653598023 N -1.303694311877 1.102300617962 0.104263479439 H -1.869321781484 1.938992245226 0.154239714148 H -0.208348997957 1.157237370102 0.071558716773 C -3.414231604913 -0.052885576366 0.030096901597 N -1.237085504527 -1.180102703673 -0.061374442031 H -5.286568194680 -1.037719027399 -0.133999036269 H 3.622183644406 2.105845373027 -0.174126008988 O 1.289675261391 1.174741870721 0.013018417563 C 4.120474779699 1.136533407142 -0.084646942071 C 1.879387402322 0.054870926214 0.033804324548 H 3.827203759735 -0.965879070464 0.118097983762 O 1.318811753503 -1.087182455670 0.052159918456 C 3.382764719907 0.028758820654 0.032612961584 H 5.211793958139 1.108107042218 -0.098171625853 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:37:55 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.739041889308 -2.059577608965 -0.091734997302 1.007825032230 H -3.789502184329 -2.123021025071 -0.318923386829 1.007825032230 H -0.117023928071 -1.152575448874 -0.021560096133 1.007825032230 C -4.195139161695 -1.123256738948 -0.147508902320 12.000000000000 C -1.930858854135 -0.061598195582 0.024581214271 12.000000000000 H -3.870922948586 0.929258700664 0.186653598023 1.007825032230 N -1.303694311877 1.102300617962 0.104263479439 14.003074004430 H -1.869321781484 1.938992245226 0.154239714148 1.007825032230 H -0.208348997957 1.157237370102 0.071558716773 1.007825032230 C -3.414231604913 -0.052885576366 0.030096901597 12.000000000000 N -1.237085504527 -1.180102703673 -0.061374442031 14.003074004430 H -5.286568194680 -1.037719027399 -0.133999036269 1.007825032230 H 3.622183644406 2.105845373027 -0.174126008988 1.007825032230 O 1.289675261391 1.174741870721 0.013018417563 15.994914619570 C 4.120474779699 1.136533407142 -0.084646942071 12.000000000000 C 1.879387402322 0.054870926214 0.033804324548 12.000000000000 H 3.827203759735 -0.965879070464 0.118097983762 1.007825032230 O 1.318811753503 -1.087182455670 0.052159918456 15.994914619570 C 3.382764719907 0.028758820654 0.032612961584 12.000000000000 H 5.211793958139 1.108107042218 -0.098171625853 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15192 B = 0.01650 C = 0.01491 [cm^-1] Rotational constants: A = 4554.39609 B = 494.74136 C = 446.88054 [MHz] Nuclear repulsion = 497.474110035618139 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421724 Total Blocks = 3090 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5125 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8535335897E-03. Reciprocal condition number of the overlap matrix is 3.5187281784E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63132322579889 -4.94631e+02 1.68906e-04 @DF-RKS iter 1: -494.62998366801276 1.33956e-03 4.55442e-05 DIIS @DF-RKS iter 2: -494.62989892351760 8.47445e-05 9.13822e-05 DIIS @DF-RKS iter 3: -494.63001774966989 -1.18826e-04 1.12888e-05 DIIS @DF-RKS iter 4: -494.63001955072758 -1.80106e-06 4.69841e-06 DIIS @DF-RKS iter 5: -494.63001989106448 -3.40337e-07 1.09546e-06 DIIS @DF-RKS iter 6: -494.63001990828809 -1.72236e-08 4.05699e-07 DIIS @DF-RKS iter 7: -494.63001991063709 -2.34900e-09 1.58722e-07 DIIS @DF-RKS iter 8: -494.63001991103363 -3.96540e-10 4.53083e-08 DIIS @DF-RKS iter 9: -494.63001991106955 -3.59250e-11 1.39341e-08 DIIS @DF-RKS iter 10: -494.63001991107132 -1.76215e-12 4.32210e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999058218 ; deviation = -9.418e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078033 2A -19.076378 3A -14.356062 4A -14.349182 5A -10.308096 6A -10.263385 7A -10.240772 8A -10.238990 9A -10.169862 10A -10.165827 11A -1.021363 12A -0.986760 13A -0.933488 14A -0.886910 15A -0.816204 16A -0.748585 17A -0.675614 18A -0.613233 19A -0.598074 20A -0.558873 21A -0.544960 22A -0.502936 23A -0.490483 24A -0.479224 25A -0.448797 26A -0.433424 27A -0.428772 28A -0.415917 29A -0.401604 30A -0.385632 31A -0.379855 32A -0.345782 33A -0.311749 34A -0.275411 35A -0.249920 36A -0.241964 37A -0.240018 38A -0.233206 Virtual: 39A -0.073239 40A -0.003768 41A 0.032778 42A 0.042304 43A 0.057826 44A 0.075074 45A 0.108267 46A 0.125625 47A 0.130300 48A 0.136998 49A 0.144780 50A 0.169216 51A 0.214272 52A 0.223888 53A 0.246930 54A 0.276650 55A 0.299915 56A 0.327278 57A 0.331904 58A 0.350111 59A 0.372650 60A 0.388946 61A 0.411440 62A 0.430450 63A 0.444349 64A 0.457900 65A 0.478057 66A 0.482266 67A 0.489866 68A 0.498014 69A 0.512452 70A 0.513355 71A 0.525866 72A 0.545477 73A 0.547939 74A 0.571860 75A 0.599404 76A 0.609658 77A 0.610683 78A 0.633221 79A 0.645087 80A 0.655334 81A 0.672154 82A 0.686153 83A 0.714794 84A 0.723060 85A 0.737290 86A 0.745083 87A 0.766241 88A 0.781470 89A 0.788870 90A 0.841756 91A 0.868039 92A 0.883995 93A 0.923432 94A 0.928516 95A 0.936843 96A 0.947541 97A 0.972731 98A 0.975669 99A 0.986450 100A 1.009685 101A 1.022679 102A 1.023635 103A 1.042655 104A 1.058955 105A 1.077534 106A 1.080820 107A 1.106633 108A 1.112652 109A 1.163482 110A 1.182541 111A 1.226093 112A 1.259246 113A 1.292475 114A 1.324422 115A 1.335176 116A 1.356750 117A 1.421577 118A 1.430986 119A 1.435735 120A 1.450979 121A 1.467301 122A 1.481497 123A 1.483429 124A 1.516683 125A 1.522494 126A 1.531697 127A 1.550468 128A 1.577769 129A 1.586810 130A 1.614287 131A 1.627944 132A 1.635795 133A 1.655363 134A 1.660280 135A 1.672535 136A 1.677133 137A 1.696703 138A 1.712154 139A 1.724563 140A 1.735605 141A 1.766069 142A 1.839920 143A 1.857743 144A 1.879290 145A 1.884352 146A 1.896196 147A 1.929764 148A 1.956263 149A 1.967074 150A 1.975253 151A 2.040212 152A 2.053537 153A 2.066492 154A 2.104716 155A 2.127838 156A 2.138591 157A 2.155404 158A 2.185743 159A 2.195692 160A 2.234451 161A 2.262625 162A 2.269805 163A 2.311574 164A 2.332785 165A 2.384923 166A 2.399735 167A 2.413188 168A 2.439778 169A 2.444350 170A 2.478931 171A 2.602201 172A 2.644342 173A 2.667189 174A 2.695404 175A 2.699324 176A 2.733142 177A 2.785809 178A 2.833850 179A 2.860076 180A 2.930008 181A 2.976644 182A 3.063112 183A 3.178967 184A 3.203379 185A 3.253230 186A 3.392696 187A 3.398902 188A 3.517890 189A 3.646149 190A 3.693216 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63001991107132 => Energetics <= Nuclear Repulsion Energy = 497.4741100356181391 One-Electron Energy = -1659.2920044538896036 Two-Electron Energy = 721.6355775396679064 DFT Exchange-Correlation Energy = -54.4477030324678211 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6300199110713152 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 : 1.2903468 -3.9357845 -2.6454377 Dipole Y : -0.0427633 -0.0924735 -0.1352368 Dipole Z : 0.2682743 -0.2885193 -0.0202450 Magnitude : 2.6489695 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:38:37 2023 Module time: user time = 41.57 seconds = 0.69 minutes system time = 0.23 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1581.19 seconds = 26.35 minutes system time = 9.43 seconds = 0.16 minutes total time = 1599 seconds = 26.65 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:38:37 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.739041889308 -2.059577608965 -0.091734997302 1.007825032230 H -3.789502184329 -2.123021025071 -0.318923386829 1.007825032230 H -0.117023928071 -1.152575448874 -0.021560096133 1.007825032230 C -4.195139161695 -1.123256738948 -0.147508902320 12.000000000000 C -1.930858854135 -0.061598195582 0.024581214271 12.000000000000 H -3.870922948586 0.929258700664 0.186653598023 1.007825032230 N -1.303694311877 1.102300617962 0.104263479439 14.003074004430 H -1.869321781484 1.938992245226 0.154239714148 1.007825032230 H -0.208348997957 1.157237370102 0.071558716773 1.007825032230 C -3.414231604913 -0.052885576366 0.030096901597 12.000000000000 N -1.237085504527 -1.180102703673 -0.061374442031 14.003074004430 H -5.286568194680 -1.037719027399 -0.133999036269 1.007825032230 H 3.622183644406 2.105845373027 -0.174126008988 1.007825032230 O 1.289675261391 1.174741870721 0.013018417563 15.994914619570 C 4.120474779699 1.136533407142 -0.084646942071 12.000000000000 C 1.879387402322 0.054870926214 0.033804324548 12.000000000000 H 3.827203759735 -0.965879070464 0.118097983762 1.007825032230 O 1.318811753503 -1.087182455670 0.052159918456 15.994914619570 C 3.382764719907 0.028758820654 0.032612961584 12.000000000000 H 5.211793958139 1.108107042218 -0.098171625853 1.007825032230 Nuclear repulsion = 497.474110035618139 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421724 Total Blocks = 3090 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000158113726 -0.001373515689 -0.000432601652 2 0.000081713534 0.000748961388 0.000209439006 3 0.000520797426 0.000084774027 0.000005816006 4 0.001916814242 -0.001075817286 -0.000046036023 5 -0.000274154033 0.001535835573 0.000458654261 6 0.000089409886 0.000187665824 -0.000016578619 7 0.000425499941 -0.000090454992 -0.000071663590 8 0.000155451887 -0.001111137552 0.000056463473 9 -0.000738659340 -0.000171158572 0.000045160568 10 0.001792198830 -0.000095366747 -0.000151557146 11 -0.001866516208 0.000924337918 -0.000047138063 12 -0.002303218109 -0.000232025698 -0.000046421337 13 -0.000414676086 0.000135884201 -0.000234169605 14 0.000195076791 0.000266374502 0.000070305835 15 0.001288593364 -0.000370331503 -0.000079840081 16 -0.000579819107 0.001613557911 -0.000154887194 17 -0.000599069208 0.000298898020 0.000152607184 18 -0.000066291636 -0.000094127342 0.000072912554 19 0.001482691309 -0.001367501880 0.000287559627 20 -0.000959663890 0.000119648441 -0.000033051807 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:38:52 2023 Module time: user time = 14.78 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1595.97 seconds = 26.60 minutes system time = 9.54 seconds = 0.16 minutes total time = 1614 seconds = 26.90 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28631289 -3.89203762 -0.17335402 1.000000 1.007825 -7.16112128 -4.01192830 -0.60267786 1.000000 1.007825 -0.22114317 -2.17805194 -0.04074268 6.000000 12.000000 -7.92766407 -2.12264761 -0.27875143 6.000000 12.000000 -3.64879442 -0.11640372 0.04645176 1.000000 1.007825 -7.31498423 1.75604444 0.35272418 7.000000 14.003074 -2.46362520 2.08304628 0.19702942 1.000000 1.007825 -3.53250621 3.66416430 0.29147082 1.000000 1.007825 -0.39372254 2.18686169 0.13522638 6.000000 12.000000 -6.45196266 -0.09993926 0.05687490 7.000000 14.003074 -2.33775280 -2.23007091 -0.11598089 1.000000 1.007825 -9.99016603 -1.96100476 -0.25322148 1.000000 1.007825 6.84493506 3.97947102 -0.32905047 8.000000 15.994915 2.43713303 2.21994040 0.02460124 6.000000 12.000000 7.78656884 2.14773687 -0.15995954 6.000000 12.000000 3.55152747 0.10369102 0.06388092 1.000000 1.007825 7.23236693 -1.82524691 0.22317285 8.000000 15.994915 2.49219303 -2.05447709 0.09856796 6.000000 12.000000 6.39249887 0.05434629 0.06162957 1.000000 1.007825 9.84886320 2.09401883 -0.18551749 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.286313 -1.739042 Y(1) = -3.892038 -2.059578 Z(1) = -0.173354 -0.091735 X(2) = -7.161121 -3.789502 Y(2) = -4.011928 -2.123021 Z(2) = -0.602678 -0.318923 X(3) = -0.221143 -0.117024 Y(3) = -2.178052 -1.152575 Z(3) = -0.040743 -0.021560 X(4) = -7.927664 -4.195139 Y(4) = -2.122648 -1.123257 Z(4) = -0.278751 -0.147509 X(5) = -3.648794 -1.930859 Y(5) = -0.116404 -0.061598 Z(5) = 0.046452 0.024581 X(6) = -7.314984 -3.870923 Y(6) = 1.756044 0.929259 Z(6) = 0.352724 0.186654 X(7) = -2.463625 -1.303694 Y(7) = 2.083046 1.102301 Z(7) = 0.197029 0.104263 X(8) = -3.532506 -1.869322 Y(8) = 3.664164 1.938992 Z(8) = 0.291471 0.154240 X(9) = -0.393723 -0.208349 Y(9) = 2.186862 1.157237 Z(9) = 0.135226 0.071559 X(10) = -6.451963 -3.414232 Y(10) = -0.099939 -0.052886 Z(10) = 0.056875 0.030097 X(11) = -2.337753 -1.237086 Y(11) = -2.230071 -1.180103 Z(11) = -0.115981 -0.061374 X(12) = -9.990166 -5.286568 Y(12) = -1.961005 -1.037719 Z(12) = -0.253221 -0.133999 X(13) = 6.844935 3.622184 Y(13) = 3.979471 2.105845 Z(13) = -0.329050 -0.174126 X(14) = 2.437133 1.289675 Y(14) = 2.219940 1.174742 Z(14) = 0.024601 0.013018 X(15) = 7.786569 4.120475 Y(15) = 2.147737 1.136533 Z(15) = -0.159960 -0.084647 X(16) = 3.551527 1.879387 Y(16) = 0.103691 0.054871 Z(16) = 0.063881 0.033804 X(17) = 7.232367 3.827204 Y(17) = -1.825247 -0.965879 Z(17) = 0.223173 0.118098 X(18) = 2.492193 1.318812 Y(18) = -2.054477 -1.087182 Z(18) = 0.098568 0.052160 X(19) = 6.392499 3.382765 Y(19) = 0.054346 0.028759 Z(19) = 0.061630 0.032613 X(20) = 9.848863 5.211794 Y(20) = 2.094019 1.108107 Z(20) = -0.185517 -0.098172 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73904 0.00130 0.00024 -1.73881 Y(1) -2.05958 0.01132 0.00345 -2.05613 Z(1) -0.09173 0.00356 0.00125 -0.09048 X(2) -3.78950 -0.00067 -0.00257 -3.79207 Y(2) -2.12302 -0.00617 -0.00132 -2.12434 Z(2) -0.31892 -0.00173 -0.00082 -0.31974 X(3) -0.11702 -0.00429 -0.00132 -0.11835 Y(3) -1.15258 -0.00070 -0.00094 -1.15352 Z(3) -0.02156 -0.00005 0.00039 -0.02118 X(4) -4.19514 -0.01579 -0.00135 -4.19649 Y(4) -1.12326 0.00886 -0.00127 -1.12452 Z(4) -0.14751 0.00038 -0.00047 -0.14797 X(5) -1.93086 0.00226 -0.00096 -1.93182 Y(5) -0.06160 -0.01265 -0.00166 -0.06325 Z(5) 0.02458 -0.00378 -0.00018 0.02440 X(6) -3.87092 -0.00074 -0.00225 -3.87317 Y(6) 0.92926 -0.00155 0.00028 0.92954 Z(6) 0.18665 0.00014 0.00054 0.18719 X(7) -1.30369 -0.00351 -0.00194 -1.30563 Y(7) 1.10230 0.00075 -0.00045 1.10185 Z(7) 0.10426 0.00059 -0.00074 0.10352 X(8) -1.86932 -0.00128 -0.00035 -1.86967 Y(8) 1.93899 0.00915 0.00225 1.94125 Z(8) 0.15424 -0.00047 -0.00021 0.15403 X(9) -0.20835 0.00609 0.00124 -0.20711 Y(9) 1.15724 0.00141 0.00039 1.15762 Z(9) 0.07156 -0.00037 -0.00028 0.07128 X(10) -3.41423 -0.01477 -0.00276 -3.41699 Y(10) -0.05289 0.00079 -0.00059 -0.05347 Z(10) 0.03010 0.00125 -0.00036 0.02974 X(11) -1.23709 0.01538 0.00247 -1.23461 Y(11) -1.18010 -0.00762 0.00055 -1.17955 Z(11) -0.06137 0.00039 0.00043 -0.06094 X(12) -5.28657 0.01898 0.00047 -5.28610 Y(12) -1.03772 0.00191 0.00170 -1.03602 Z(12) -0.13400 0.00038 0.00031 -0.13369 X(13) 3.62218 0.00342 0.00156 3.62375 Y(13) 2.10585 -0.00112 0.00244 2.10829 Z(13) -0.17413 0.00193 0.00065 -0.17348 X(14) 1.28968 -0.00161 -0.00016 1.28952 Y(14) 1.17474 -0.00219 -0.00258 1.17217 Z(14) 0.01302 -0.00058 -0.00009 0.01293 X(15) 4.12047 -0.01062 0.00042 4.12090 Y(15) 1.13653 0.00305 0.00107 1.13761 Z(15) -0.08465 0.00066 0.00011 -0.08454 X(16) 1.87939 0.00478 -0.00002 1.87936 Y(16) 0.05487 -0.01329 -0.00275 0.05212 Z(16) 0.03380 0.00128 0.00003 0.03384 X(17) 3.82720 0.00494 0.00392 3.83113 Y(17) -0.96588 -0.00246 0.00129 -0.96459 Z(17) 0.11810 -0.00126 -0.00102 0.11707 X(18) 1.31881 0.00055 0.00163 1.32044 Y(18) -1.08718 0.00078 -0.00325 -1.09044 Z(18) 0.05216 -0.00060 0.00000 0.05216 X(19) 3.38276 -0.01222 -0.00038 3.38239 Y(19) 0.02876 0.01127 0.00093 0.02969 Z(19) 0.03261 -0.00237 -0.00057 0.03205 X(20) 5.21179 0.00791 0.00216 5.21395 Y(20) 1.10811 -0.00099 -0.00035 1.10776 Z(20) -0.09817 0.00027 0.00033 -0.09784 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 27 -494.63001991 -3.18e-04 2.30e-03 7.77e-04 o 7.42e-03 2.78e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7388067525 -2.0561250029 -0.0904832038 H -3.7920697377 -2.1243403955 -0.3197385924 H -0.1183480520 -1.1535166541 -0.0211750673 C -4.1964890293 -1.1245224827 -0.1479740697 C -1.9318180297 -0.0632537513 0.0244023264 H -3.8731688860 0.9295380820 0.1871917017 N -1.3056336498 1.1018483840 0.1035223586 H -1.8696685144 1.9412461325 0.1540256604 H -0.2071087290 1.1576234013 0.0712804299 C -3.4169942852 -0.0534736136 0.0297364242 N -1.2346126912 -1.1795537164 -0.0609422330 H -5.2861015533 -1.0360240218 -0.1336939128 H 3.6237466670 2.1082862689 -0.1734783538 O 1.2895178957 1.1721663756 0.0129324513 C 4.1208989874 1.1376052631 -0.0845355454 C 1.8793640482 0.0521247056 0.0338352580 H 3.8311282736 -0.9645895377 0.1170730525 O 1.3204394224 -1.0904362637 0.0521619364 C 3.3823880845 0.0296850133 0.0320459992 H 5.2139506391 1.1077564135 -0.0978427525 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.738620538531 -2.055183829791 -0.090330568528 H -3.791883523750 -2.123399222342 -0.319585957106 H -0.118161838006 -1.152575480979 -0.021022431994 C -4.196302815305 -1.123581309545 -0.147821434404 C -1.931631815696 -0.062312578123 0.024554961742 H -3.872982671998 0.930479255166 0.187344336976 N -1.305447435826 1.102789557124 0.103674993879 H -1.869482300476 1.942187305676 0.154178295722 H -0.206922514990 1.158564574481 0.071433065203 C -3.416808071248 -0.052532440434 0.029889059470 N -1.234426477268 -1.178612543207 -0.060789597663 H -5.285915339336 -1.035082848654 -0.133541277494 H 3.623932881002 2.109227442021 -0.173325718452 O 1.289704109627 1.173107548702 0.013085086620 C 4.121085201326 1.138546436293 -0.084382910074 C 1.879550262125 0.053065878750 0.033987893289 H 3.831314487595 -0.963648364510 0.117225687798 O 1.320625636328 -1.089495090519 0.052314571725 C 3.382574298505 0.030626186453 0.032198634481 H 5.214136853104 1.108697586692 -0.097690117233 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:38:52 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.738620538531 -2.055183829791 -0.090330568528 1.007825032230 H -3.791883523750 -2.123399222342 -0.319585957106 1.007825032230 H -0.118161838006 -1.152575480979 -0.021022431994 1.007825032230 C -4.196302815305 -1.123581309545 -0.147821434404 12.000000000000 C -1.931631815696 -0.062312578123 0.024554961742 12.000000000000 H -3.872982671998 0.930479255166 0.187344336976 1.007825032230 N -1.305447435826 1.102789557124 0.103674993879 14.003074004430 H -1.869482300476 1.942187305676 0.154178295722 1.007825032230 H -0.206922514990 1.158564574481 0.071433065203 1.007825032230 C -3.416808071248 -0.052532440434 0.029889059470 12.000000000000 N -1.234426477268 -1.178612543207 -0.060789597663 14.003074004430 H -5.285915339336 -1.035082848654 -0.133541277494 1.007825032230 H 3.623932881002 2.109227442021 -0.173325718452 1.007825032230 O 1.289704109627 1.173107548702 0.013085086620 15.994914619570 C 4.121085201326 1.138546436293 -0.084382910074 12.000000000000 C 1.879550262125 0.053065878750 0.033987893289 12.000000000000 H 3.831314487595 -0.963648364510 0.117225687798 1.007825032230 O 1.320625636328 -1.089495090519 0.052314571725 15.994914619570 C 3.382574298505 0.030626186453 0.032198634481 12.000000000000 H 5.214136853104 1.108697586692 -0.097690117233 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15181 B = 0.01649 C = 0.01490 [cm^-1] Rotational constants: A = 4551.21880 B = 494.48221 C = 446.63724 [MHz] Nuclear repulsion = 497.356393343167895 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421730 Total Blocks = 3089 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5180 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.375 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8636592946E-03. Reciprocal condition number of the overlap matrix is 3.5391141244E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62833193736765 -4.94628e+02 6.20397e-05 @DF-RKS iter 1: -494.63003009269875 -1.69816e-03 3.73020e-05 DIIS @DF-RKS iter 2: -494.62993798513827 9.21076e-05 8.32268e-05 DIIS @DF-RKS iter 3: -494.63005706944193 -1.19084e-04 3.30593e-06 DIIS @DF-RKS iter 4: -494.63005724934499 -1.79903e-07 1.55430e-06 DIIS @DF-RKS iter 5: -494.63005728324782 -3.39028e-08 6.64529e-07 DIIS @DF-RKS iter 6: -494.63005728917108 -5.92325e-09 1.72084e-07 DIIS @DF-RKS iter 7: -494.63005728957432 -4.03247e-10 6.73477e-08 DIIS @DF-RKS iter 8: -494.63005728964686 -7.25322e-11 1.96332e-08 DIIS @DF-RKS iter 9: -494.63005728965277 -5.91172e-12 5.89563e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999071342 ; deviation = -9.287e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077889 2A -19.076469 3A -14.356088 4A -14.349399 5A -10.308320 6A -10.263376 7A -10.241096 8A -10.238913 9A -10.170073 10A -10.165872 11A -1.021278 12A -0.986710 13A -0.933503 14A -0.886885 15A -0.816415 16A -0.748274 17A -0.675463 18A -0.613292 19A -0.597960 20A -0.559239 21A -0.544544 22A -0.502919 23A -0.490286 24A -0.479324 25A -0.448513 26A -0.433751 27A -0.428693 28A -0.415706 29A -0.401868 30A -0.385594 31A -0.379873 32A -0.345454 33A -0.311946 34A -0.275469 35A -0.249749 36A -0.241930 37A -0.239967 38A -0.233219 Virtual: 39A -0.073205 40A -0.003797 41A 0.032716 42A 0.042272 43A 0.057396 44A 0.075019 45A 0.107965 46A 0.125501 47A 0.130440 48A 0.136858 49A 0.144588 50A 0.169167 51A 0.213689 52A 0.223464 53A 0.246959 54A 0.276536 55A 0.300292 56A 0.326769 57A 0.331933 58A 0.350163 59A 0.372499 60A 0.388906 61A 0.411141 62A 0.430307 63A 0.444195 64A 0.457488 65A 0.478126 66A 0.481840 67A 0.489943 68A 0.497380 69A 0.512480 70A 0.513389 71A 0.526163 72A 0.545060 73A 0.547738 74A 0.571715 75A 0.599576 76A 0.610114 77A 0.610884 78A 0.633274 79A 0.644831 80A 0.655255 81A 0.671726 82A 0.685996 83A 0.714632 84A 0.723087 85A 0.736882 86A 0.745059 87A 0.765967 88A 0.781152 89A 0.788682 90A 0.841291 91A 0.867967 92A 0.884100 93A 0.923372 94A 0.928503 95A 0.936849 96A 0.947394 97A 0.972593 98A 0.975613 99A 0.986104 100A 1.009699 101A 1.022462 102A 1.023625 103A 1.042340 104A 1.058913 105A 1.077346 106A 1.080775 107A 1.106501 108A 1.112771 109A 1.163615 110A 1.182798 111A 1.225813 112A 1.259163 113A 1.292434 114A 1.324925 115A 1.334395 116A 1.355294 117A 1.421625 118A 1.430351 119A 1.435709 120A 1.450936 121A 1.466994 122A 1.481148 123A 1.482548 124A 1.516412 125A 1.522141 126A 1.530826 127A 1.549968 128A 1.577007 129A 1.586189 130A 1.614066 131A 1.627726 132A 1.635574 133A 1.655288 134A 1.660403 135A 1.672828 136A 1.676853 137A 1.697280 138A 1.712561 139A 1.723849 140A 1.736450 141A 1.764145 142A 1.840247 143A 1.856961 144A 1.879345 145A 1.884113 146A 1.896192 147A 1.931140 148A 1.956156 149A 1.966393 150A 1.975584 151A 2.038247 152A 2.053791 153A 2.064922 154A 2.105005 155A 2.127825 156A 2.137203 157A 2.155694 158A 2.185052 159A 2.194770 160A 2.234862 161A 2.261698 162A 2.268229 163A 2.310591 164A 2.332429 165A 2.385081 166A 2.399082 167A 2.413224 168A 2.438349 169A 2.441834 170A 2.478112 171A 2.603630 172A 2.644444 173A 2.666999 174A 2.693774 175A 2.698989 176A 2.733021 177A 2.786476 178A 2.832353 179A 2.858207 180A 2.929756 181A 2.976383 182A 3.062113 183A 3.178972 184A 3.203585 185A 3.250671 186A 3.392545 187A 3.398372 188A 3.518050 189A 3.646312 190A 3.691902 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63005728965277 => Energetics <= Nuclear Repulsion Energy = 497.3563933431678947 One-Electron Energy = -1659.0578428524227093 Two-Electron Energy = 721.5174049066721409 DFT Exchange-Correlation Energy = -54.4460126870700876 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6300572896528251 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 : 1.2778598 -3.9311246 -2.6532648 Dipole Y : -0.0571613 -0.0750633 -0.1322245 Dipole Z : 0.2665647 -0.2860335 -0.0194688 Magnitude : 2.6566288 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:39:31 2023 Module time: user time = 38.69 seconds = 0.64 minutes system time = 0.20 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 1634.81 seconds = 27.25 minutes system time = 9.75 seconds = 0.16 minutes total time = 1653 seconds = 27.55 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:39:31 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.738620538531 -2.055183829791 -0.090330568528 1.007825032230 H -3.791883523750 -2.123399222342 -0.319585957106 1.007825032230 H -0.118161838006 -1.152575480979 -0.021022431994 1.007825032230 C -4.196302815305 -1.123581309545 -0.147821434404 12.000000000000 C -1.931631815696 -0.062312578123 0.024554961742 12.000000000000 H -3.872982671998 0.930479255166 0.187344336976 1.007825032230 N -1.305447435826 1.102789557124 0.103674993879 14.003074004430 H -1.869482300476 1.942187305676 0.154178295722 1.007825032230 H -0.206922514990 1.158564574481 0.071433065203 1.007825032230 C -3.416808071247 -0.052532440434 0.029889059470 12.000000000000 N -1.234426477268 -1.178612543207 -0.060789597663 14.003074004430 H -5.285915339336 -1.035082848654 -0.133541277494 1.007825032230 H 3.623932881002 2.109227442021 -0.173325718452 1.007825032230 O 1.289704109627 1.173107548702 0.013085086620 15.994914619570 C 4.121085201326 1.138546436293 -0.084382910074 12.000000000000 C 1.879550262125 0.053065878750 0.033987893289 12.000000000000 H 3.831314487595 -0.963648364510 0.117225687798 1.007825032230 O 1.320625636328 -1.089495090519 0.052314571725 15.994914619570 C 3.382574298505 0.030626186453 0.032198634481 12.000000000000 H 5.214136853104 1.108697586692 -0.097690117233 1.007825032230 Nuclear repulsion = 497.356393343167895 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421730 Total Blocks = 3089 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000016658326 0.000140446665 -0.000355885289 2 -0.000064891693 0.000885334614 0.000228434258 3 -0.000436118229 0.000016764054 -0.000025358514 4 0.001555150437 -0.001478241907 -0.000100725681 5 -0.000304540741 -0.000846574678 0.000339599892 6 -0.000140398410 0.000702175968 0.000092461579 7 -0.000365780394 -0.000881913873 -0.000104570760 8 -0.000149054632 0.000145525168 0.000142791440 9 0.000269361269 0.000196535463 0.000043547095 10 0.000184114802 0.000117532885 -0.000246489388 11 0.000227942209 0.000501227669 -0.000017829869 12 -0.001170841761 0.000026947219 0.000007922614 13 -0.000603797404 0.000531165805 -0.000258606555 14 0.000796191012 0.000192856933 0.000016912090 15 0.000867587300 -0.000407167771 -0.000077122849 16 -0.000813986171 0.001491393754 -0.000059145325 17 -0.000018005112 -0.000399728902 0.000218205496 18 -0.000221986890 -0.000407636087 0.000032989753 19 0.000142412603 -0.000665352778 0.000210022736 20 0.000252759152 0.000072347104 -0.000041726088 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:39:46 2023 Module time: user time = 14.82 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1649.63 seconds = 27.49 minutes system time = 9.85 seconds = 0.16 minutes total time = 1668 seconds = 27.80 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28551665 -3.88373458 -0.17070004 1.000000 1.007825 -7.16562136 -4.01264299 -0.60392993 1.000000 1.007825 -0.22329351 -2.17805200 -0.03972664 6.000000 12.000000 -7.92986306 -2.12326095 -0.27934203 6.000000 12.000000 -3.65025511 -0.11775371 0.04640215 1.000000 1.007825 -7.31887654 1.75835096 0.35402949 7.000000 14.003074 -2.46693812 2.08397024 0.19591734 1.000000 1.007825 -3.53280954 3.67020209 0.29135475 1.000000 1.007825 -0.39102688 2.18936974 0.13498893 6.000000 12.000000 -6.45683148 -0.09927193 0.05648214 7.000000 14.003074 -2.33272796 -2.22725491 -0.11487569 1.000000 1.007825 -9.98893231 -1.95602310 -0.25235644 1.000000 1.007825 6.84824064 3.98586220 -0.32753814 8.000000 15.994915 2.43718755 2.21685198 0.02472723 6.000000 12.000000 7.78772237 2.15154095 -0.15946059 6.000000 12.000000 3.55183523 0.10027998 0.06422781 1.000000 1.007825 7.24013508 -1.82103149 0.22152444 8.000000 15.994915 2.49562077 -2.05884734 0.09886021 6.000000 12.000000 6.39213902 0.05787510 0.06084660 1.000000 1.007825 9.85329063 2.09513479 -0.18460757 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.285517 -1.738621 Y(1) = -3.883735 -2.055184 Z(1) = -0.170700 -0.090331 X(2) = -7.165621 -3.791884 Y(2) = -4.012643 -2.123399 Z(2) = -0.603930 -0.319586 X(3) = -0.223294 -0.118162 Y(3) = -2.178052 -1.152575 Z(3) = -0.039727 -0.021022 X(4) = -7.929863 -4.196303 Y(4) = -2.123261 -1.123581 Z(4) = -0.279342 -0.147821 X(5) = -3.650255 -1.931632 Y(5) = -0.117754 -0.062313 Z(5) = 0.046402 0.024555 X(6) = -7.318877 -3.872983 Y(6) = 1.758351 0.930479 Z(6) = 0.354029 0.187344 X(7) = -2.466938 -1.305447 Y(7) = 2.083970 1.102790 Z(7) = 0.195917 0.103675 X(8) = -3.532810 -1.869482 Y(8) = 3.670202 1.942187 Z(8) = 0.291355 0.154178 X(9) = -0.391027 -0.206923 Y(9) = 2.189370 1.158565 Z(9) = 0.134989 0.071433 X(10) = -6.456831 -3.416808 Y(10) = -0.099272 -0.052532 Z(10) = 0.056482 0.029889 X(11) = -2.332728 -1.234426 Y(11) = -2.227255 -1.178613 Z(11) = -0.114876 -0.060790 X(12) = -9.988932 -5.285915 Y(12) = -1.956023 -1.035083 Z(12) = -0.252356 -0.133541 X(13) = 6.848241 3.623933 Y(13) = 3.985862 2.109227 Z(13) = -0.327538 -0.173326 X(14) = 2.437188 1.289704 Y(14) = 2.216852 1.173108 Z(14) = 0.024727 0.013085 X(15) = 7.787722 4.121085 Y(15) = 2.151541 1.138546 Z(15) = -0.159461 -0.084383 X(16) = 3.551835 1.879550 Y(16) = 0.100280 0.053066 Z(16) = 0.064228 0.033988 X(17) = 7.240135 3.831314 Y(17) = -1.821031 -0.963648 Z(17) = 0.221524 0.117226 X(18) = 2.495621 1.320626 Y(18) = -2.058847 -1.089495 Z(18) = 0.098860 0.052315 X(19) = 6.392139 3.382574 Y(19) = 0.057875 0.030626 Z(19) = 0.060847 0.032199 X(20) = 9.853291 5.214137 Y(20) = 2.095135 1.108698 Z(20) = -0.184608 -0.097690 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73862 0.00014 -0.00189 -1.74051 Y(1) -2.05518 -0.00116 0.00333 -2.05185 Z(1) -0.09033 0.00293 0.00455 -0.08578 X(2) -3.79188 0.00053 -0.00023 -3.79211 Y(2) -2.12340 -0.00729 0.00102 -2.12238 Z(2) -0.31959 -0.00188 -0.00153 -0.32112 X(3) -0.11816 0.00359 -0.00041 -0.11857 Y(3) -1.15258 -0.00014 -0.00034 -1.15291 Z(3) -0.02102 0.00021 0.00103 -0.02000 X(4) -4.19630 -0.01281 0.00068 -4.19563 Y(4) -1.12358 0.01218 0.00150 -1.12208 Z(4) -0.14782 0.00083 -0.00079 -0.14862 X(5) -1.93163 0.00251 0.00058 -1.93106 Y(5) -0.06231 0.00697 0.00416 -0.05815 Z(5) 0.02455 -0.00280 -0.00175 0.02280 X(6) -3.87298 0.00116 -0.00214 -3.87512 Y(6) 0.93048 -0.00579 -0.00064 0.92984 Z(6) 0.18734 -0.00076 0.00131 0.18865 X(7) -1.30545 0.00301 0.00122 -1.30423 Y(7) 1.10279 0.00727 0.00363 1.10642 Z(7) 0.10367 0.00086 -0.00132 0.10235 X(8) -1.86948 0.00123 0.00189 -1.86759 Y(8) 1.94219 -0.00120 0.00396 1.94615 Z(8) 0.15418 -0.00118 -0.00220 0.15198 X(9) -0.20692 -0.00222 0.00177 -0.20515 Y(9) 1.15856 -0.00162 -0.00028 1.15828 Z(9) 0.07143 -0.00036 -0.00114 0.07029 X(10) -3.41681 -0.00152 0.00007 -3.41674 Y(10) -0.05253 -0.00097 0.00153 -0.05100 Z(10) 0.02989 0.00203 0.00149 0.03138 X(11) -1.23443 -0.00188 -0.00047 -1.23490 Y(11) -1.17861 -0.00413 0.00293 -1.17568 Z(11) -0.06079 0.00015 0.00154 -0.05925 X(12) -5.28592 0.00965 0.00191 -5.28400 Y(12) -1.03508 -0.00022 0.00097 -1.03412 Z(12) -0.13354 -0.00007 0.00055 -0.13300 X(13) 3.62393 0.00497 -0.00224 3.62169 Y(13) 2.10923 -0.00438 0.00182 2.11105 Z(13) -0.17333 0.00213 0.00434 -0.16899 X(14) 1.28970 -0.00656 -0.00174 1.28797 Y(14) 1.17311 -0.00159 -0.00585 1.16726 Z(14) 0.01309 -0.00014 -0.00036 0.01272 X(15) 4.12109 -0.00715 -0.00270 4.11839 Y(15) 1.13855 0.00335 0.00303 1.14157 Z(15) -0.08438 0.00064 0.00142 -0.08297 X(16) 1.87955 0.00671 0.00017 1.87972 Y(16) 0.05307 -0.01229 -0.00483 0.04823 Z(16) 0.03399 0.00049 0.00015 0.03414 X(17) 3.83131 0.00015 0.00489 3.83621 Y(17) -0.96365 0.00329 0.00348 -0.96017 Z(17) 0.11723 -0.00180 -0.00406 0.11317 X(18) 1.32063 0.00183 0.00281 1.32344 Y(18) -1.08950 0.00336 -0.00574 -1.09524 Z(18) 0.05231 -0.00027 0.00049 0.05281 X(19) 3.38257 -0.00117 -0.00040 3.38217 Y(19) 0.03063 0.00548 0.00118 0.03181 Z(19) 0.03220 -0.00173 -0.00188 0.03032 X(20) 5.21414 -0.00208 -0.00296 5.21117 Y(20) 1.10870 -0.00060 0.00345 1.11215 Z(20) -0.09769 0.00034 0.00093 -0.09676 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 28 -494.63005729 -3.74e-05 1.56e-03 5.22e-04 o 1.11e-02 4.65e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7405140839 -2.0518524852 -0.0857823885 H -3.7921106318 -2.1223820167 -0.3211172015 H -0.1185727314 -1.1529128558 -0.0199964730 C -4.1956276596 -1.1220792429 -0.1486151503 C -1.9310561137 -0.0581495859 0.0228010878 H -3.8751185047 0.9298399144 0.1886549505 N -1.3042263843 1.1064228975 0.1023531968 H -1.8675948357 1.9461514779 0.1519750969 H -0.2051510215 1.1582849238 0.0702912984 C -3.4167372608 -0.0510006946 0.0313795225 N -1.2348975898 -1.1756827719 -0.0592543354 H -5.2840007127 -1.0341175325 -0.1329960483 H 3.6216890065 2.1110474932 -0.1689876840 O 1.2879677560 1.1672576921 0.0127240019 C 4.1183864649 1.1415733223 -0.0829671472 C 1.8797225799 0.0482311375 0.0341404268 H 3.8362066567 -0.9601668942 0.1131674676 O 1.3234368947 -1.0952387632 0.0528078668 C 3.3821706285 0.0318103823 0.0303155082 H 5.2111719232 1.1121473488 -0.0967579161 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.740577343815 -2.051868309194 -0.085729146184 H -3.792173891716 -2.122397840681 -0.321063959128 H -0.118635991255 -1.152928679773 -0.019943230700 C -4.195690919520 -1.122095066849 -0.148561907912 C -1.931119373607 -0.058165409835 0.022854330182 H -3.875181764526 0.929824090451 0.188708192847 N -1.304289644142 1.106407073555 0.102406439154 H -1.867658095622 1.946135653995 0.152028339286 H -0.205214281370 1.158269099901 0.070344540741 C -3.416800520684 -0.051016518574 0.031432764802 N -1.234960849684 -1.175698595883 -0.059201093050 H -5.284063972574 -1.034133356453 -0.132942806002 H 3.621625746589 2.111031669256 -0.168934441696 O 1.287904496111 1.167241868184 0.012777244198 C 4.118323205056 1.141557498339 -0.082913904818 C 1.879659320009 0.048215313558 0.034193669110 H 3.836143396875 -0.960182718101 0.113220709911 O 1.323373634824 -1.095254587194 0.052861109122 C 3.382107368661 0.031794558348 0.030368750491 H 5.211108663304 1.112131524854 -0.096704673734 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:39:46 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.740577343815 -2.051868309194 -0.085729146184 1.007825032230 H -3.792173891716 -2.122397840681 -0.321063959128 1.007825032230 H -0.118635991255 -1.152928679773 -0.019943230700 1.007825032230 C -4.195690919520 -1.122095066849 -0.148561907912 12.000000000000 C -1.931119373607 -0.058165409835 0.022854330182 12.000000000000 H -3.875181764526 0.929824090451 0.188708192847 1.007825032230 N -1.304289644142 1.106407073555 0.102406439154 14.003074004430 H -1.867658095622 1.946135653995 0.152028339286 1.007825032230 H -0.205214281370 1.158269099901 0.070344540741 1.007825032230 C -3.416800520684 -0.051016518574 0.031432764802 12.000000000000 N -1.234960849684 -1.175698595883 -0.059201093050 14.003074004430 H -5.284063972574 -1.034133356453 -0.132942806002 1.007825032230 H 3.621625746589 2.111031669256 -0.168934441696 1.007825032230 O 1.287904496111 1.167241868184 0.012777244198 15.994914619570 C 4.118323205056 1.141557498339 -0.082913904818 12.000000000000 C 1.879659320009 0.048215313558 0.034193669110 12.000000000000 H 3.836143396875 -0.960182718101 0.113220709911 1.007825032230 O 1.323373634824 -1.095254587194 0.052861109122 15.994914619570 C 3.382107368661 0.031794558348 0.030368750491 12.000000000000 H 5.211108663304 1.112131524854 -0.096704673734 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15155 B = 0.01650 C = 0.01490 [cm^-1] Rotational constants: A = 4543.35188 B = 494.75624 C = 446.77873 [MHz] Nuclear repulsion = 497.384360419509335 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421714 Total Blocks = 3093 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5235 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.375 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8651329028E-03. Reciprocal condition number of the overlap matrix is 3.5420813328E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63120353692506 -4.94631e+02 5.60581e-05 @DF-RKS iter 1: -494.63009030355272 1.11323e-03 7.33520e-06 DIIS @DF-RKS iter 2: -494.63008956231454 7.41238e-07 1.01196e-05 DIIS @DF-RKS iter 3: -494.63009149474942 -1.93243e-06 2.30315e-06 DIIS @DF-RKS iter 4: -494.63009158022101 -8.54716e-08 6.85149e-07 DIIS @DF-RKS iter 5: -494.63009158662925 -6.40824e-09 3.46914e-07 DIIS @DF-RKS iter 6: -494.63009158829612 -1.66688e-09 1.46830e-07 DIIS @DF-RKS iter 7: -494.63009158861411 -3.17982e-10 4.23582e-08 DIIS @DF-RKS iter 8: -494.63009158863861 -2.44995e-11 1.47040e-08 DIIS @DF-RKS iter 9: -494.63009158864213 -3.52429e-12 4.56448e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999078904 ; deviation = -9.211e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077974 2A -19.076474 3A -14.355967 4A -14.349519 5A -10.308352 6A -10.263383 7A -10.240996 8A -10.238781 9A -10.169938 10A -10.165797 11A -1.021413 12A -0.986622 13A -0.933640 14A -0.886849 15A -0.816388 16A -0.748362 17A -0.675425 18A -0.613248 19A -0.598089 20A -0.559340 21A -0.544616 22A -0.503009 23A -0.490169 24A -0.479454 25A -0.448648 26A -0.433827 27A -0.428600 28A -0.415663 29A -0.401865 30A -0.385697 31A -0.379992 32A -0.345560 33A -0.311935 34A -0.275448 35A -0.249756 36A -0.241972 37A -0.240025 38A -0.233321 Virtual: 39A -0.073167 40A -0.003883 41A 0.032868 42A 0.042410 43A 0.057357 44A 0.075050 45A 0.107922 46A 0.125579 47A 0.130602 48A 0.137044 49A 0.144459 50A 0.169360 51A 0.213713 52A 0.223389 53A 0.246903 54A 0.276784 55A 0.300596 56A 0.326691 57A 0.331987 58A 0.350110 59A 0.372478 60A 0.388833 61A 0.411407 62A 0.430362 63A 0.444092 64A 0.457640 65A 0.478471 66A 0.481825 67A 0.489914 68A 0.497622 69A 0.512340 70A 0.513324 71A 0.526275 72A 0.545242 73A 0.547875 74A 0.571728 75A 0.599754 76A 0.610584 77A 0.611042 78A 0.633343 79A 0.644786 80A 0.655691 81A 0.671782 82A 0.686023 83A 0.714312 84A 0.723020 85A 0.736959 86A 0.745130 87A 0.765682 88A 0.781369 89A 0.788821 90A 0.840895 91A 0.867844 92A 0.884024 93A 0.923089 94A 0.928909 95A 0.936937 96A 0.947777 97A 0.972984 98A 0.975675 99A 0.986033 100A 1.009660 101A 1.021871 102A 1.023450 103A 1.042542 104A 1.058865 105A 1.077352 106A 1.080704 107A 1.106488 108A 1.113775 109A 1.163606 110A 1.182939 111A 1.225769 112A 1.258725 113A 1.292410 114A 1.325058 115A 1.334329 116A 1.355017 117A 1.422451 118A 1.429803 119A 1.436357 120A 1.450886 121A 1.466997 122A 1.481115 123A 1.483198 124A 1.516362 125A 1.522242 126A 1.530958 127A 1.549620 128A 1.576986 129A 1.585601 130A 1.613745 131A 1.627961 132A 1.636396 133A 1.655931 134A 1.660321 135A 1.673268 136A 1.677240 137A 1.698818 138A 1.713440 139A 1.724084 140A 1.736221 141A 1.764273 142A 1.840400 143A 1.856775 144A 1.879922 145A 1.884523 146A 1.896662 147A 1.931489 148A 1.956563 149A 1.966727 150A 1.975981 151A 2.038077 152A 2.054079 153A 2.065031 154A 2.104339 155A 2.128004 156A 2.137919 157A 2.155367 158A 2.185132 159A 2.196329 160A 2.236410 161A 2.261990 162A 2.269623 163A 2.310984 164A 2.332810 165A 2.386146 166A 2.398749 167A 2.413197 168A 2.438001 169A 2.441576 170A 2.478761 171A 2.603631 172A 2.644318 173A 2.666704 174A 2.695449 175A 2.699339 176A 2.732772 177A 2.786256 178A 2.833764 179A 2.858999 180A 2.929668 181A 2.976469 182A 3.062819 183A 3.180219 184A 3.204212 185A 3.249764 186A 3.393222 187A 3.398161 188A 3.518450 189A 3.648249 190A 3.689990 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63009158864213 => Energetics <= Nuclear Repulsion Energy = 497.3843604195093349 One-Electron Energy = -1659.1114658661986141 Two-Electron Energy = 721.5441652704380431 DFT Exchange-Correlation Energy = -54.4471514123910296 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6300915886421308 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 : 1.2788809 -3.9311622 -2.6522813 Dipole Y : -0.0637441 -0.0595623 -0.1233065 Dipole Z : 0.2630448 -0.2820039 -0.0189590 Magnitude : 2.6552138 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:40:25 2023 Module time: user time = 38.64 seconds = 0.64 minutes system time = 0.20 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 1688.41 seconds = 28.14 minutes system time = 10.06 seconds = 0.17 minutes total time = 1707 seconds = 28.45 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:40:25 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.740577343815 -2.051868309194 -0.085729146184 1.007825032230 H -3.792173891716 -2.122397840681 -0.321063959128 1.007825032230 H -0.118635991255 -1.152928679773 -0.019943230700 1.007825032230 C -4.195690919520 -1.122095066849 -0.148561907912 12.000000000000 C -1.931119373607 -0.058165409835 0.022854330182 12.000000000000 H -3.875181764526 0.929824090451 0.188708192847 1.007825032230 N -1.304289644142 1.106407073555 0.102406439154 14.003074004430 H -1.867658095622 1.946135653995 0.152028339286 1.007825032230 H -0.205214281370 1.158269099901 0.070344540741 1.007825032230 C -3.416800520684 -0.051016518574 0.031432764802 12.000000000000 N -1.234960849684 -1.175698595883 -0.059201093050 14.003074004430 H -5.284063972574 -1.034133356453 -0.132942806002 1.007825032230 H 3.621625746589 2.111031669256 -0.168934441696 1.007825032230 O 1.287904496111 1.167241868184 0.012777244198 15.994914619570 C 4.118323205056 1.141557498339 -0.082913904818 12.000000000000 C 1.879659320009 0.048215313558 0.034193669110 12.000000000000 H 3.836143396875 -0.960182718101 0.113220709911 1.007825032230 O 1.323373634824 -1.095254587194 0.052861109122 15.994914619570 C 3.382107368661 0.031794558348 0.030368750491 12.000000000000 H 5.211108663304 1.112131524854 -0.096704673734 1.007825032230 Nuclear repulsion = 497.384360419509335 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421714 Total Blocks = 3093 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000160429407 -0.000087877342 -0.000330213449 2 -0.000134051047 0.000694028206 0.000295906497 3 -0.000183731179 0.000050735081 -0.000030627012 4 0.000703751325 -0.001064098486 -0.000275943301 5 0.000011800483 -0.000315481789 -0.000510078862 6 -0.000009600834 -0.000020992831 -0.000094834095 7 -0.000017024306 -0.000466848308 0.000144633610 8 -0.000095644326 0.000018147706 0.000173269307 9 0.000101818695 0.000036640220 0.000029558936 10 -0.000242275329 0.000370820178 0.000377759515 11 -0.000114687242 0.000544242783 0.000198393171 12 -0.000301298983 -0.000090896409 -0.000005796328 13 -0.000081255685 -0.000326885272 -0.000176204135 14 0.000964958213 -0.000102407429 -0.000058108721 15 0.000621671463 0.000346369131 -0.000077411153 16 -0.000921571538 0.001286986333 0.000214305780 17 0.000118146440 -0.000230786160 0.000243316480 18 0.000049731103 -0.000414280589 -0.000017724172 19 -0.000377400379 -0.000324026915 -0.000005251674 20 0.000058793505 0.000029014936 -0.000049231262 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:40:40 2023 Module time: user time = 14.79 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1703.20 seconds = 28.39 minutes system time = 10.17 seconds = 0.17 minutes total time = 1722 seconds = 28.70 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28921448 -3.87746915 -0.16200461 1.000000 1.007825 -7.16617008 -4.01075065 -0.60672295 1.000000 1.007825 -0.22418953 -2.17871945 -0.03768724 6.000000 12.000000 -7.92870674 -2.12045236 -0.28074132 6.000000 12.000000 -3.64928673 -0.10991669 0.04318842 1.000000 1.007825 -7.32303222 1.75711288 0.35660680 7.000000 14.003074 -2.46475022 2.09080635 0.19352012 1.000000 1.007825 -3.52936230 3.67766339 0.28729192 1.000000 1.007825 -0.38779879 2.18881138 0.13293192 6.000000 12.000000 -6.45681721 -0.09640725 0.05939932 7.000000 14.003074 -2.33373778 -2.22174835 -0.11187385 1.000000 1.007825 -9.98543374 -1.95422882 -0.25122549 1.000000 1.007825 6.84388079 3.98927170 -0.31923983 8.000000 15.994915 2.43378677 2.20576745 0.02414549 6.000000 12.000000 7.78250295 2.15723103 -0.15668457 6.000000 12.000000 3.55204132 0.09111374 0.06461667 1.000000 1.007825 7.24926040 -1.81448237 0.21395613 8.000000 15.994915 2.50081373 -2.06973121 0.09989302 6.000000 12.000000 6.39125665 0.06008301 0.05738862 1.000000 1.007825 9.84756818 2.10162400 -0.18274535 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.289214 -1.740577 Y(1) = -3.877469 -2.051868 Z(1) = -0.162005 -0.085729 X(2) = -7.166170 -3.792174 Y(2) = -4.010751 -2.122398 Z(2) = -0.606723 -0.321064 X(3) = -0.224190 -0.118636 Y(3) = -2.178719 -1.152929 Z(3) = -0.037687 -0.019943 X(4) = -7.928707 -4.195691 Y(4) = -2.120452 -1.122095 Z(4) = -0.280741 -0.148562 X(5) = -3.649287 -1.931119 Y(5) = -0.109917 -0.058165 Z(5) = 0.043188 0.022854 X(6) = -7.323032 -3.875182 Y(6) = 1.757113 0.929824 Z(6) = 0.356607 0.188708 X(7) = -2.464750 -1.304290 Y(7) = 2.090806 1.106407 Z(7) = 0.193520 0.102406 X(8) = -3.529362 -1.867658 Y(8) = 3.677663 1.946136 Z(8) = 0.287292 0.152028 X(9) = -0.387799 -0.205214 Y(9) = 2.188811 1.158269 Z(9) = 0.132932 0.070345 X(10) = -6.456817 -3.416801 Y(10) = -0.096407 -0.051017 Z(10) = 0.059399 0.031433 X(11) = -2.333738 -1.234961 Y(11) = -2.221748 -1.175699 Z(11) = -0.111874 -0.059201 X(12) = -9.985434 -5.284064 Y(12) = -1.954229 -1.034133 Z(12) = -0.251225 -0.132943 X(13) = 6.843881 3.621626 Y(13) = 3.989272 2.111032 Z(13) = -0.319240 -0.168934 X(14) = 2.433787 1.287904 Y(14) = 2.205767 1.167242 Z(14) = 0.024145 0.012777 X(15) = 7.782503 4.118323 Y(15) = 2.157231 1.141557 Z(15) = -0.156685 -0.082914 X(16) = 3.552041 1.879659 Y(16) = 0.091114 0.048215 Z(16) = 0.064617 0.034194 X(17) = 7.249260 3.836143 Y(17) = -1.814482 -0.960183 Z(17) = 0.213956 0.113221 X(18) = 2.500814 1.323374 Y(18) = -2.069731 -1.095255 Z(18) = 0.099893 0.052861 X(19) = 6.391257 3.382107 Y(19) = 0.060083 0.031795 Z(19) = 0.057389 0.030369 X(20) = 9.847568 5.211109 Y(20) = 2.101624 1.112132 Z(20) = -0.182745 -0.096705 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74058 0.00132 -0.00439 -1.74497 Y(1) -2.05187 0.00072 0.00723 -2.04464 Z(1) -0.08573 0.00272 0.01174 -0.07399 X(2) -3.79217 0.00110 0.00433 -3.78784 Y(2) -2.12240 -0.00572 0.00442 -2.11797 Z(2) -0.32106 -0.00244 -0.00435 -0.32542 X(3) -0.11864 0.00151 -0.00185 -0.12049 Y(3) -1.15293 -0.00042 -0.00095 -1.15388 Z(3) -0.01994 0.00025 0.00250 -0.01744 X(4) -4.19569 -0.00580 0.00370 -4.19199 Y(4) -1.12210 0.00877 0.00401 -1.11809 Z(4) -0.14856 0.00227 0.00009 -0.14847 X(5) -1.93112 -0.00010 0.00234 -1.92878 Y(5) -0.05817 0.00260 0.00801 -0.05016 Z(5) 0.02285 0.00420 0.00225 0.02510 X(6) -3.87518 0.00008 -0.00272 -3.87791 Y(6) 0.92982 0.00017 0.00082 0.93065 Z(6) 0.18871 0.00078 0.00428 0.19299 X(7) -1.30429 0.00014 0.00314 -1.30115 Y(7) 1.10641 0.00385 0.00778 1.11419 Z(7) 0.10241 -0.00119 -0.00484 0.09756 X(8) -1.86766 0.00079 0.00557 -1.86209 Y(8) 1.94614 -0.00015 0.00954 1.95567 Z(8) 0.15203 -0.00143 -0.00663 0.14540 X(9) -0.20521 -0.00084 0.00575 -0.19946 Y(9) 1.15827 -0.00030 -0.00038 1.15789 Z(9) 0.07034 -0.00024 -0.00307 0.06728 X(10) -3.41680 0.00200 0.00213 -3.41467 Y(10) -0.05102 -0.00306 0.00481 -0.04621 Z(10) 0.03143 -0.00311 -0.00025 0.03118 X(11) -1.23496 0.00094 -0.00026 -1.23522 Y(11) -1.17570 -0.00448 0.00552 -1.17018 Z(11) -0.05920 -0.00163 0.00170 -0.05750 X(12) -5.28406 0.00248 0.00462 -5.27944 Y(12) -1.03413 0.00075 0.00066 -1.03347 Z(12) -0.13294 0.00005 0.00121 -0.13173 X(13) 3.62163 0.00067 -0.01187 3.60976 Y(13) 2.11103 0.00269 0.00486 2.11589 Z(13) -0.16893 0.00145 0.01167 -0.15726 X(14) 1.28790 -0.00795 -0.00573 1.28218 Y(14) 1.16724 0.00084 -0.01278 1.15446 Z(14) 0.01278 0.00048 -0.00037 0.01241 X(15) 4.11832 -0.00512 -0.00868 4.10964 Y(15) 1.14156 -0.00285 0.00638 1.14794 Z(15) -0.08291 0.00064 0.00332 -0.07959 X(16) 1.87966 0.00759 0.00021 1.87987 Y(16) 0.04822 -0.01060 -0.01089 0.03732 Z(16) 0.03419 -0.00177 -0.00195 0.03225 X(17) 3.83614 -0.00097 0.00851 3.84465 Y(17) -0.96018 0.00190 0.00344 -0.95674 Z(17) 0.11322 -0.00200 -0.01068 0.10254 X(18) 1.32337 -0.00041 0.00434 1.32771 Y(18) -1.09525 0.00341 -0.01149 -1.10675 Z(18) 0.05286 0.00015 0.00170 0.05456 X(19) 3.38211 0.00311 -0.00031 3.38180 Y(19) 0.03179 0.00267 0.00021 0.03201 Z(19) 0.03037 0.00004 -0.00311 0.02726 X(20) 5.21111 -0.00048 -0.00882 5.20229 Y(20) 1.11213 -0.00024 0.00986 1.12200 Z(20) -0.09670 0.00041 0.00229 -0.09441 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 29 -494.63009159 -3.43e-05 1.29e-03 3.79e-04 o 2.42e-02 1.11e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7449705999 -2.0446424072 -0.0739891362 H -3.7878411904 -2.1179731544 -0.3254159382 H -0.1204882539 -1.1538768597 -0.0174389162 C -4.1919923468 -1.1180850078 -0.1484728574 C -1.9287782448 -0.0501566558 0.0251049603 H -3.8779059408 0.9306456364 0.1929903511 N -1.3011508601 1.1141853521 0.0975644433 H -1.8620866177 1.9556715271 0.1453954819 H -0.1994621511 1.1578906522 0.0672791138 C -3.4146699665 -0.0462083202 0.0311788459 N -1.2352191458 -1.1701804969 -0.0575040043 H -5.2794428898 -1.0334746434 -0.1317300627 H 3.6097586160 2.1158891471 -0.1572647466 O 1.2821759688 1.1544619840 0.0124066937 C 4.1096382870 1.1479422085 -0.0795922810 C 1.8798707271 0.0373219824 0.0322456123 H 3.8446529246 -0.9567406332 0.1025437512 O 1.3277113401 -1.1067489542 0.0545615475 C 3.3818005205 0.0320064891 0.0272590920 H 5.2022910723 1.1219961401 -0.0944147509 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.745040240083 -2.044558668097 -0.073922065202 H -3.787910830583 -2.117889415281 -0.325348867238 H -0.120557894108 -1.153793120608 -0.017371845228 C -4.192061986961 -1.118001268714 -0.148405786468 C -1.928847884988 -0.050072916705 0.025172031268 H -3.877975581019 0.930729375530 0.193057422112 N -1.301220500350 1.114269091177 0.097631514308 H -1.862156257863 1.955755266187 0.145462552914 H -0.199531791360 1.157974391294 0.067346184755 C -3.414739606686 -0.046124581067 0.031245916836 N -1.235288786055 -1.170096757808 -0.057436933322 H -5.279512530047 -1.033390904248 -0.131662991721 H 3.609688975810 2.115972886256 -0.157197675637 O 1.282106328556 1.154545723088 0.012473764635 C 4.109568646741 1.148025947661 -0.079525210043 C 1.879801086891 0.037405721519 0.032312683315 H 3.844583284358 -0.956656894050 0.102610822185 O 1.327641699879 -1.106665215112 0.054628618482 C 3.381730880308 0.032090228261 0.027326162947 H 5.202221432124 1.122079879246 -0.094347679970 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:40:40 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.745040240083 -2.044558668097 -0.073922065202 1.007825032230 H -3.787910830583 -2.117889415281 -0.325348867238 1.007825032230 H -0.120557894108 -1.153793120608 -0.017371845228 1.007825032230 C -4.192061986961 -1.118001268714 -0.148405786468 12.000000000000 C -1.928847884988 -0.050072916705 0.025172031268 12.000000000000 H -3.877975581019 0.930729375530 0.193057422112 1.007825032230 N -1.301220500350 1.114269091177 0.097631514308 14.003074004430 H -1.862156257863 1.955755266187 0.145462552914 1.007825032230 H -0.199531791360 1.157974391294 0.067346184755 1.007825032230 C -3.414739606686 -0.046124581067 0.031245916836 12.000000000000 N -1.235288786055 -1.170096757808 -0.057436933322 14.003074004430 H -5.279512530047 -1.033390904248 -0.131662991721 1.007825032230 H 3.609688975810 2.115972886256 -0.157197675637 1.007825032230 O 1.282106328556 1.154545723088 0.012473764635 15.994914619570 C 4.109568646741 1.148025947661 -0.079525210043 12.000000000000 C 1.879801086891 0.037405721519 0.032312683315 12.000000000000 H 3.844583284358 -0.956656894050 0.102610822185 1.007825032230 O 1.327641699879 -1.106665215112 0.054628618482 15.994914619570 C 3.381730880308 0.032090228261 0.027326162947 12.000000000000 H 5.202221432124 1.122079879246 -0.094347679970 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15093 B = 0.01654 C = 0.01493 [cm^-1] Rotational constants: A = 4524.80756 B = 495.88169 C = 447.49684 [MHz] Nuclear repulsion = 497.544280132590529 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421682 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5180 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.375 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8604399133E-03. Reciprocal condition number of the overlap matrix is 3.5321545289E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63076868031942 -4.94631e+02 1.23329e-04 @DF-RKS iter 1: -494.63011680169558 6.51879e-04 1.81030e-05 DIIS @DF-RKS iter 2: -494.63011069128885 6.11041e-06 2.76475e-05 DIIS @DF-RKS iter 3: -494.63012243016618 -1.17389e-05 6.84229e-06 DIIS @DF-RKS iter 4: -494.63012311522959 -6.85063e-07 2.25592e-06 DIIS @DF-RKS iter 5: -494.63012318232506 -6.70955e-08 1.01234e-06 DIIS @DF-RKS iter 6: -494.63012319717473 -1.48497e-08 3.65325e-07 DIIS @DF-RKS iter 7: -494.63012319922655 -2.05182e-09 9.37915e-08 DIIS @DF-RKS iter 8: -494.63012319935405 -1.27500e-10 3.14087e-08 DIIS @DF-RKS iter 9: -494.63012319937343 -1.93836e-11 1.12541e-08 DIIS @DF-RKS iter 10: -494.63012319937195 1.47793e-12 4.36873e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999082559 ; deviation = -9.174e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078156 2A -19.076492 3A -14.355386 4A -14.349583 5A -10.308191 6A -10.263551 7A -10.240628 8A -10.238425 9A -10.170142 10A -10.166043 11A -1.021721 12A -0.986203 13A -0.933790 14A -0.886582 15A -0.816197 16A -0.748688 17A -0.675140 18A -0.612864 19A -0.598314 20A -0.559494 21A -0.544535 22A -0.503202 23A -0.489908 24A -0.479562 25A -0.448752 26A -0.433741 27A -0.428272 28A -0.415609 29A -0.401648 30A -0.385875 31A -0.379994 32A -0.346017 33A -0.311737 34A -0.275281 35A -0.249973 36A -0.242089 37A -0.240229 38A -0.233452 Virtual: 39A -0.072933 40A -0.004215 41A 0.033261 42A 0.042761 43A 0.057434 44A 0.075236 45A 0.107724 46A 0.125589 47A 0.130553 48A 0.136780 49A 0.144590 50A 0.169468 51A 0.214181 52A 0.223574 53A 0.247150 54A 0.277425 55A 0.300555 56A 0.326816 57A 0.331764 58A 0.350031 59A 0.372423 60A 0.388593 61A 0.411995 62A 0.430703 63A 0.444153 64A 0.458088 65A 0.478862 66A 0.481783 67A 0.489733 68A 0.498005 69A 0.512142 70A 0.513442 71A 0.526516 72A 0.545017 73A 0.547974 74A 0.571741 75A 0.599847 76A 0.610859 77A 0.611282 78A 0.633256 79A 0.644414 80A 0.656567 81A 0.671633 82A 0.686097 83A 0.713652 84A 0.722607 85A 0.736822 86A 0.745507 87A 0.765245 88A 0.781432 89A 0.789239 90A 0.840419 91A 0.867691 92A 0.885346 93A 0.923029 94A 0.928553 95A 0.936987 96A 0.948814 97A 0.973461 98A 0.975913 99A 0.986402 100A 1.009809 101A 1.020482 102A 1.023106 103A 1.043096 104A 1.058564 105A 1.077496 106A 1.080713 107A 1.106458 108A 1.114293 109A 1.163572 110A 1.182656 111A 1.225889 112A 1.258409 113A 1.292281 114A 1.325555 115A 1.335284 116A 1.355457 117A 1.424475 118A 1.428523 119A 1.437469 120A 1.450918 121A 1.467236 122A 1.481819 123A 1.483274 124A 1.516212 125A 1.522485 126A 1.531396 127A 1.548095 128A 1.577213 129A 1.584933 130A 1.612379 131A 1.628860 132A 1.638246 133A 1.656452 134A 1.660334 135A 1.673434 136A 1.677742 137A 1.700248 138A 1.714549 139A 1.723945 140A 1.735505 141A 1.765165 142A 1.839944 143A 1.856052 144A 1.880602 145A 1.885211 146A 1.897389 147A 1.932868 148A 1.956561 149A 1.966455 150A 1.976369 151A 2.037155 152A 2.054887 153A 2.064520 154A 2.105789 155A 2.127267 156A 2.138858 157A 2.155057 158A 2.185126 159A 2.196232 160A 2.238682 161A 2.262425 162A 2.270814 163A 2.310531 164A 2.333505 165A 2.385931 166A 2.398040 167A 2.413948 168A 2.437640 169A 2.441092 170A 2.479239 171A 2.603723 172A 2.643487 173A 2.666006 174A 2.696907 175A 2.700226 176A 2.732836 177A 2.786366 178A 2.835683 179A 2.858096 180A 2.929726 181A 2.977024 182A 3.064374 183A 3.183219 184A 3.203771 185A 3.247480 186A 3.395574 187A 3.397196 188A 3.518975 189A 3.652668 190A 3.689011 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63012319937195 => Energetics <= Nuclear Repulsion Energy = 497.5442801325905293 One-Electron Energy = -1659.4320352544448269 Two-Electron Energy = 721.7057109677264179 DFT Exchange-Correlation Energy = -54.4480790452441283 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6301231993720080 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 : 1.2950173 -3.9326437 -2.6376263 Dipole Y : -0.0832207 -0.0218982 -0.1051189 Dipole Z : 0.2582991 -0.2729487 -0.0146496 Magnitude : 2.6397608 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:41:22 2023 Module time: user time = 41.65 seconds = 0.69 minutes system time = 0.17 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 1744.99 seconds = 29.08 minutes system time = 10.34 seconds = 0.17 minutes total time = 1764 seconds = 29.40 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:41:22 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.745040240083 -2.044558668097 -0.073922065202 1.007825032230 H -3.787910830583 -2.117889415281 -0.325348867238 1.007825032230 H -0.120557894108 -1.153793120608 -0.017371845228 1.007825032230 C -4.192061986961 -1.118001268714 -0.148405786468 12.000000000000 C -1.928847884988 -0.050072916705 0.025172031268 12.000000000000 H -3.877975581019 0.930729375530 0.193057422112 1.007825032230 N -1.301220500350 1.114269091177 0.097631514308 14.003074004430 H -1.862156257863 1.955755266187 0.145462552914 1.007825032230 H -0.199531791360 1.157974391294 0.067346184755 1.007825032230 C -3.414739606686 -0.046124581067 0.031245916836 12.000000000000 N -1.235288786055 -1.170096757808 -0.057436933322 14.003074004430 H -5.279512530047 -1.033390904248 -0.131662991721 1.007825032230 H 3.609688975810 2.115972886256 -0.157197675637 1.007825032230 O 1.282106328556 1.154545723088 0.012473764635 15.994914619570 C 4.109568646741 1.148025947661 -0.079525210043 12.000000000000 C 1.879801086891 0.037405721519 0.032312683315 12.000000000000 H 3.844583284358 -0.956656894050 0.102610822185 1.007825032230 O 1.327641699879 -1.106665215112 0.054628618482 15.994914619570 C 3.381730880308 0.032090228261 0.027326162947 12.000000000000 H 5.202221432124 1.122079879246 -0.094347679970 1.007825032230 Nuclear repulsion = 497.544280132590529 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421682 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000519784959 -0.000340909627 -0.000325715710 2 -0.000104997354 0.000368031602 0.000170168231 3 0.000025720905 0.000212707699 0.000018409378 4 -0.000091675418 -0.000005027540 0.000207531848 5 0.000441729619 -0.000143508689 0.000616108790 6 -0.000111942625 -0.000777152973 -0.000078457149 7 0.000185372387 0.000400132260 -0.000140934340 8 0.000099120154 0.000156762220 0.000183564123 9 -0.000002155022 -0.000115444321 0.000018595608 10 -0.000265520935 0.000315944560 -0.000434893603 11 -0.000137586331 0.000338986629 -0.000241741062 12 0.000487785598 -0.000349649629 -0.000043723577 13 0.000223864382 -0.000444323565 -0.000072091426 14 0.000075859188 -0.000139334051 0.000158278435 15 0.000130321969 0.000906608677 -0.000228329755 16 -0.000374296418 0.000226153407 -0.000444980549 17 0.000261801615 -0.000337035796 0.000212490931 18 0.000153794860 0.000069863149 0.000218739132 19 -0.000334613582 -0.000192650648 0.000310363388 20 -0.000148237947 -0.000217977125 -0.000055641224 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:41:37 2023 Module time: user time = 14.80 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1759.79 seconds = 29.33 minutes system time = 10.45 seconds = 0.17 minutes total time = 1779 seconds = 29.65 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29764813 -3.86365593 -0.13969246 1.000000 1.007825 -7.15811406 -4.00223096 -0.61482025 1.000000 1.007825 -0.22782140 -2.18035300 -0.03282803 6.000000 12.000000 -7.92184906 -2.11271621 -0.28044629 6.000000 12.000000 -3.64499424 -0.09462410 0.04756825 1.000000 1.007825 -7.32831177 1.75882362 0.36482565 7.000000 14.003074 -2.45895037 2.10566341 0.18449682 1.000000 1.007825 -3.51896533 3.69584182 0.27488439 1.000000 1.007825 -0.37706044 2.18825446 0.12726584 6.000000 12.000000 -6.45292265 -0.08716283 0.05904623 7.000000 14.003074 -2.33435749 -2.21116241 -0.10854007 1.000000 1.007825 -9.97683276 -1.95282579 -0.24880700 1.000000 1.007825 6.82132356 3.99860924 -0.29706055 8.000000 15.994915 2.42282982 2.18177522 0.02357200 6.000000 12.000000 7.76595924 2.16945463 -0.15028087 6.000000 12.000000 3.55230922 0.07068657 0.06106212 1.000000 1.007825 7.26520947 -1.80781953 0.19390635 8.000000 15.994915 2.50887921 -2.09129417 0.10323313 6.000000 12.000000 6.39054519 0.06064174 0.05163896 1.000000 1.007825 9.83077375 2.12042366 -0.17829128 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.297648 -1.745040 Y(1) = -3.863656 -2.044559 Z(1) = -0.139692 -0.073922 X(2) = -7.158114 -3.787911 Y(2) = -4.002231 -2.117889 Z(2) = -0.614820 -0.325349 X(3) = -0.227821 -0.120558 Y(3) = -2.180353 -1.153793 Z(3) = -0.032828 -0.017372 X(4) = -7.921849 -4.192062 Y(4) = -2.112716 -1.118001 Z(4) = -0.280446 -0.148406 X(5) = -3.644994 -1.928848 Y(5) = -0.094624 -0.050073 Z(5) = 0.047568 0.025172 X(6) = -7.328312 -3.877976 Y(6) = 1.758824 0.930729 Z(6) = 0.364826 0.193057 X(7) = -2.458950 -1.301221 Y(7) = 2.105663 1.114269 Z(7) = 0.184497 0.097632 X(8) = -3.518965 -1.862156 Y(8) = 3.695842 1.955755 Z(8) = 0.274884 0.145463 X(9) = -0.377060 -0.199532 Y(9) = 2.188254 1.157974 Z(9) = 0.127266 0.067346 X(10) = -6.452923 -3.414740 Y(10) = -0.087163 -0.046125 Z(10) = 0.059046 0.031246 X(11) = -2.334357 -1.235289 Y(11) = -2.211162 -1.170097 Z(11) = -0.108540 -0.057437 X(12) = -9.976833 -5.279513 Y(12) = -1.952826 -1.033391 Z(12) = -0.248807 -0.131663 X(13) = 6.821324 3.609689 Y(13) = 3.998609 2.115973 Z(13) = -0.297061 -0.157198 X(14) = 2.422830 1.282106 Y(14) = 2.181775 1.154546 Z(14) = 0.023572 0.012474 X(15) = 7.765959 4.109569 Y(15) = 2.169455 1.148026 Z(15) = -0.150281 -0.079525 X(16) = 3.552309 1.879801 Y(16) = 0.070687 0.037406 Z(16) = 0.061062 0.032313 X(17) = 7.265209 3.844583 Y(17) = -1.807820 -0.956657 Z(17) = 0.193906 0.102611 X(18) = 2.508879 1.327642 Y(18) = -2.091294 -1.106665 Z(18) = 0.103233 0.054629 X(19) = 6.390545 3.381731 Y(19) = 0.060642 0.032090 Z(19) = 0.051639 0.027326 X(20) = 9.830774 5.202221 Y(20) = 2.120424 1.122080 Z(20) = -0.178291 -0.094348 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74504 0.00428 0.00039 -1.74465 Y(1) -2.04456 0.00281 0.00267 -2.04189 Z(1) -0.07392 0.00268 0.00527 -0.06865 X(2) -3.78791 0.00087 0.00264 -3.78527 Y(2) -2.11789 -0.00303 0.00064 -2.11725 Z(2) -0.32535 -0.00140 -0.00221 -0.32756 X(3) -0.12056 -0.00021 -0.00108 -0.12164 Y(3) -1.15379 -0.00175 -0.00111 -1.15490 Z(3) -0.01737 -0.00015 0.00077 -0.01660 X(4) -4.19206 0.00076 0.00096 -4.19110 Y(4) -1.11800 0.00004 0.00100 -1.11700 Z(4) -0.14841 -0.00171 -0.00095 -0.14935 X(5) -1.92885 -0.00364 -0.00012 -1.92897 Y(5) -0.05007 0.00118 0.00259 -0.04748 Z(5) 0.02517 -0.00508 -0.00203 0.02314 X(6) -3.87798 0.00092 0.00071 -3.87726 Y(6) 0.93073 0.00640 0.00306 0.93379 Z(6) 0.19306 0.00065 0.00167 0.19472 X(7) -1.30122 -0.00153 0.00081 -1.30041 Y(7) 1.11427 -0.00330 0.00165 1.11592 Z(7) 0.09763 0.00116 -0.00099 0.09664 X(8) -1.86216 -0.00082 0.00149 -1.86066 Y(8) 1.95576 -0.00129 0.00197 1.95772 Z(8) 0.14546 -0.00151 -0.00324 0.14222 X(9) -0.19953 0.00002 0.00174 -0.19780 Y(9) 1.15797 0.00095 0.00023 1.15821 Z(9) 0.06735 -0.00015 -0.00122 0.06613 X(10) -3.41474 0.00219 0.00007 -3.41467 Y(10) -0.04612 -0.00260 0.00158 -0.04454 Z(10) 0.03125 0.00358 0.00215 0.03340 X(11) -1.23529 0.00113 0.00000 -1.23529 Y(11) -1.17010 -0.00279 0.00214 -1.16796 Z(11) -0.05744 0.00199 0.00188 -0.05556 X(12) -5.27951 -0.00402 0.00027 -5.27925 Y(12) -1.03339 0.00288 0.00159 -1.03180 Z(12) -0.13166 0.00036 0.00057 -0.13109 X(13) 3.60969 -0.00184 -0.00530 3.60439 Y(13) 2.11597 0.00366 0.00173 2.11770 Z(13) -0.15720 0.00059 0.00455 -0.15265 X(14) 1.28211 -0.00062 -0.00118 1.28093 Y(14) 1.15455 0.00115 -0.00383 1.15071 Z(14) 0.01247 -0.00130 -0.00091 0.01156 X(15) 4.10957 -0.00107 -0.00290 4.10667 Y(15) 1.14803 -0.00747 0.00172 1.14975 Z(15) -0.07953 0.00188 0.00173 -0.07779 X(16) 1.87980 0.00308 0.00041 1.88021 Y(16) 0.03741 -0.00186 -0.00348 0.03393 Z(16) 0.03231 0.00367 0.00145 0.03377 X(17) 3.84458 -0.00216 0.00181 3.84639 Y(17) -0.95666 0.00278 0.00099 -0.95567 Z(17) 0.10261 -0.00175 -0.00454 0.09808 X(18) 1.32764 -0.00127 0.00130 1.32894 Y(18) -1.10667 -0.00058 -0.00373 -1.11039 Z(18) 0.05463 -0.00180 -0.00047 0.05416 X(19) 3.38173 0.00276 -0.00000 3.38173 Y(19) 0.03209 0.00159 -0.00019 0.03190 Z(19) 0.02733 -0.00256 -0.00235 0.02498 X(20) 5.20222 0.00122 -0.00256 5.19966 Y(20) 1.12208 0.00180 0.00473 1.12681 Z(20) -0.09435 0.00046 0.00104 -0.09331 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 30 -494.63012320 -3.16e-05 9.07e-04 3.00e-04 o 1.00e-02 4.18e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7446531542 -2.0418916104 -0.0686480900 H -3.7852708335 -2.1172511298 -0.3275557064 H -0.1216404196 -1.1548996734 -0.0165999752 C -4.1911027420 -1.1169990856 -0.1493516885 C -1.9289722150 -0.0474813698 0.0231397414 H -3.8772627805 0.9337888143 0.1947236502 N -1.3004136727 1.1159152364 0.0966420632 H -1.8606630000 1.9577242066 0.1422231880 H -0.1977952599 1.1582081968 0.0661307478 C -3.4146735010 -0.0445448814 0.0333972423 N -1.2352854153 -1.1679590287 -0.0555582991 H -5.2792452494 -1.0318009752 -0.1310886386 H 3.6043892612 2.1176983564 -0.1526459922 O 1.2809272166 1.1507127114 0.0115592703 C 4.1066728223 1.1497474231 -0.0777938136 C 1.8802089750 0.0339286709 0.0337670388 H 3.8463889009 -0.9556715056 0.0980753526 O 1.3289428436 -1.1103905660 0.0541627907 C 3.3817294741 0.0319049219 0.0249752014 H 5.1996595494 1.1268138969 -0.0933072972 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.744613291351 -2.041803670046 -0.068600020849 H -3.785230970654 -2.117163189474 -0.327507637265 H -0.121600556677 -1.154811733077 -0.016551906020 C -4.191062879060 -1.116911145239 -0.149303619310 C -1.928932352142 -0.047393429476 0.023187810503 H -3.877222917595 0.933876754630 0.194771719309 N -1.300373809851 1.116003176751 0.096690132337 H -1.860623137088 1.957812146884 0.142271257130 H -0.197755397026 1.158296137128 0.066178816996 C -3.414633638136 -0.044456941125 0.033445311421 N -1.235245552432 -1.167871088399 -0.055510229943 H -5.279205386522 -1.031713034859 -0.131040569483 H 3.604429124042 2.117786296724 -0.152597923067 O 1.280967079535 1.150800651697 0.011607339446 C 4.106712685186 1.149835363425 -0.077745744422 C 1.880248837902 0.034016611186 0.033815107914 H 3.846428763833 -0.955583565290 0.098123421795 O 1.328982706533 -1.110302625637 0.054210859844 C 3.381769336963 0.031992862254 0.025023270518 H 5.199699412275 1.126901837248 -0.093259228064 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:41:37 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.744613291351 -2.041803670046 -0.068600020849 1.007825032230 H -3.785230970654 -2.117163189474 -0.327507637265 1.007825032230 H -0.121600556677 -1.154811733077 -0.016551906020 1.007825032230 C -4.191062879060 -1.116911145239 -0.149303619310 12.000000000000 C -1.928932352142 -0.047393429476 0.023187810503 12.000000000000 H -3.877222917595 0.933876754630 0.194771719309 1.007825032230 N -1.300373809851 1.116003176751 0.096690132337 14.003074004430 H -1.860623137088 1.957812146884 0.142271257130 1.007825032230 H -0.197755397026 1.158296137128 0.066178816996 1.007825032230 C -3.414633638136 -0.044456941125 0.033445311421 12.000000000000 N -1.235245552432 -1.167871088399 -0.055510229943 14.003074004430 H -5.279205386522 -1.031713034859 -0.131040569483 1.007825032230 H 3.604429124042 2.117786296724 -0.152597923067 1.007825032230 O 1.280967079535 1.150800651697 0.011607339446 15.994914619570 C 4.106712685186 1.149835363425 -0.077745744422 12.000000000000 C 1.880248837902 0.034016611186 0.033815107914 12.000000000000 H 3.846428763833 -0.955583565290 0.098123421795 1.007825032230 O 1.328982706533 -1.110302625637 0.054210859844 15.994914619570 C 3.381769336963 0.031992862254 0.025023270518 12.000000000000 H 5.199699412275 1.126901837248 -0.093259228064 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15075 B = 0.01655 C = 0.01493 [cm^-1] Rotational constants: A = 4519.48116 B = 496.18401 C = 447.68468 [MHz] Nuclear repulsion = 497.583078736346579 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421686 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4958 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8628356348E-03. Reciprocal condition number of the overlap matrix is 3.5364697634E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62966985298920 -4.94630e+02 5.76926e-05 @DF-RKS iter 1: -494.63013321123231 -4.63358e-04 8.90512e-06 DIIS @DF-RKS iter 2: -494.63013125236085 1.95887e-06 1.46318e-05 DIIS @DF-RKS iter 3: -494.63013481978334 -3.56742e-06 2.58252e-06 DIIS @DF-RKS iter 4: -494.63013490344088 -8.36575e-08 1.27959e-06 DIIS @DF-RKS iter 5: -494.63013492666948 -2.32286e-08 4.69818e-07 DIIS @DF-RKS iter 6: -494.63013492958095 -2.91146e-09 1.79027e-07 DIIS @DF-RKS iter 7: -494.63013493005195 -4.71005e-10 5.89463e-08 DIIS @DF-RKS iter 8: -494.63013493010641 -5.44560e-11 1.44117e-08 DIIS @DF-RKS iter 9: -494.63013493010874 -2.33058e-12 7.04430e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999089849 ; deviation = -9.102e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078093 2A -19.076424 3A -14.355208 4A -14.349509 5A -10.308131 6A -10.263521 7A -10.240787 8A -10.238688 9A -10.170238 10A -10.165991 11A -1.021631 12A -0.986222 13A -0.933674 14A -0.886571 15A -0.816106 16A -0.748782 17A -0.675095 18A -0.612902 19A -0.598293 20A -0.559430 21A -0.544520 22A -0.503207 23A -0.489719 24A -0.479478 25A -0.448739 26A -0.433783 27A -0.428253 28A -0.415612 29A -0.401683 30A -0.385805 31A -0.379927 32A -0.345933 33A -0.311713 34A -0.275224 35A -0.250011 36A -0.242016 37A -0.240243 38A -0.233369 Virtual: 39A -0.072991 40A -0.004253 41A 0.033283 42A 0.042658 43A 0.057420 44A 0.075199 45A 0.107739 46A 0.125559 47A 0.130595 48A 0.136667 49A 0.144519 50A 0.169435 51A 0.214178 52A 0.223460 53A 0.247417 54A 0.277292 55A 0.300678 56A 0.326765 57A 0.331872 58A 0.350087 59A 0.372343 60A 0.388643 61A 0.411782 62A 0.430720 63A 0.444392 64A 0.457847 65A 0.478992 66A 0.481866 67A 0.489719 68A 0.497966 69A 0.511941 70A 0.513408 71A 0.526324 72A 0.544927 73A 0.547939 74A 0.571725 75A 0.599716 76A 0.610929 77A 0.611291 78A 0.633261 79A 0.644252 80A 0.656615 81A 0.671352 82A 0.686103 83A 0.713560 84A 0.722572 85A 0.736979 86A 0.745511 87A 0.764921 88A 0.781363 89A 0.789495 90A 0.840517 91A 0.867635 92A 0.885255 93A 0.922899 94A 0.929051 95A 0.937019 96A 0.948666 97A 0.973974 98A 0.976069 99A 0.986159 100A 1.009672 101A 1.020228 102A 1.022807 103A 1.042997 104A 1.058577 105A 1.077492 106A 1.080536 107A 1.106184 108A 1.114748 109A 1.163774 110A 1.182713 111A 1.225990 112A 1.258521 113A 1.292285 114A 1.325793 115A 1.335536 116A 1.354711 117A 1.424968 118A 1.427747 119A 1.436458 120A 1.450940 121A 1.466772 122A 1.481581 123A 1.483206 124A 1.516551 125A 1.522533 126A 1.530747 127A 1.548009 128A 1.576682 129A 1.585022 130A 1.612409 131A 1.628666 132A 1.638920 133A 1.657160 134A 1.660028 135A 1.673284 136A 1.677495 137A 1.699792 138A 1.714305 139A 1.723929 140A 1.735638 141A 1.765252 142A 1.839923 143A 1.856098 144A 1.880543 145A 1.885188 146A 1.897185 147A 1.933277 148A 1.956474 149A 1.966532 150A 1.975800 151A 2.037272 152A 2.055015 153A 2.064447 154A 2.105029 155A 2.127722 156A 2.137386 157A 2.155514 158A 2.185018 159A 2.195907 160A 2.236303 161A 2.262303 162A 2.270666 163A 2.310509 164A 2.333836 165A 2.384940 166A 2.397141 167A 2.414114 168A 2.437443 169A 2.441510 170A 2.479450 171A 2.603399 172A 2.643852 173A 2.665940 174A 2.696228 175A 2.700239 176A 2.732812 177A 2.786399 178A 2.834698 179A 2.857687 180A 2.930122 181A 2.977099 182A 3.064441 183A 3.182626 184A 3.204214 185A 3.245920 186A 3.396314 187A 3.397023 188A 3.519366 189A 3.653710 190A 3.689105 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63013493010874 => Energetics <= Nuclear Repulsion Energy = 497.5830787363465788 One-Electron Energy = -1659.5118877700533631 Two-Electron Energy = 721.7462578489481757 DFT Exchange-Correlation Energy = -54.4475837453501654 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6301349301087953 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 : 1.2954142 -3.9321793 -2.6367651 Dipole Y : -0.0942581 -0.0056565 -0.0999146 Dipole Z : 0.2563862 -0.2699934 -0.0136071 Magnitude : 2.6386925 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:42:16 2023 Module time: user time = 38.68 seconds = 0.64 minutes system time = 0.20 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 1798.61 seconds = 29.98 minutes system time = 10.65 seconds = 0.18 minutes total time = 1818 seconds = 30.30 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:42:16 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.744613291351 -2.041803670046 -0.068600020849 1.007825032230 H -3.785230970654 -2.117163189474 -0.327507637265 1.007825032230 H -0.121600556677 -1.154811733077 -0.016551906020 1.007825032230 C -4.191062879060 -1.116911145239 -0.149303619310 12.000000000000 C -1.928932352142 -0.047393429476 0.023187810503 12.000000000000 H -3.877222917595 0.933876754630 0.194771719309 1.007825032230 N -1.300373809851 1.116003176751 0.096690132337 14.003074004430 H -1.860623137088 1.957812146884 0.142271257130 1.007825032230 H -0.197755397026 1.158296137128 0.066178816996 1.007825032230 C -3.414633638136 -0.044456941125 0.033445311421 12.000000000000 N -1.235245552432 -1.167871088399 -0.055510229943 14.003074004430 H -5.279205386522 -1.031713034859 -0.131040569483 1.007825032230 H 3.604429124042 2.117786296724 -0.152597923067 1.007825032230 O 1.280967079535 1.150800651697 0.011607339446 15.994914619570 C 4.106712685186 1.149835363425 -0.077745744422 12.000000000000 C 1.880248837902 0.034016611186 0.033815107914 12.000000000000 H 3.846428763833 -0.955583565290 0.098123421795 1.007825032230 O 1.328982706533 -1.110302625637 0.054210859844 15.994914619570 C 3.381769336963 0.031992862254 0.025023270518 12.000000000000 H 5.199699412275 1.126901837248 -0.093259228064 1.007825032230 Nuclear repulsion = 497.583078736346579 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421686 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000162862643 0.000169611345 -0.000279670506 2 0.000295674254 -0.000384797221 0.000122296524 3 -0.000019300177 -0.000063244666 0.000006713508 4 0.000016145334 0.000011515678 -0.000057840822 5 0.000008777866 0.000215363983 -0.000471800741 6 -0.000201065881 -0.000056160726 -0.000102106563 7 0.000154795764 0.000229261118 0.000166523514 8 0.000226615841 -0.000041877286 0.000196360190 9 0.000018130983 0.000023291953 0.000017695036 10 -0.000046719277 -0.000028759143 0.000279790084 11 -0.000162161086 0.000181341640 0.000059329095 12 -0.000019927835 -0.000101236308 0.000010864062 13 -0.000017698301 0.000134258273 -0.000170703476 14 -0.000106526180 -0.000054959370 -0.000212057477 15 -0.000036286306 0.000071009431 -0.000012207796 16 0.000121073494 -0.000064229120 0.000657896587 17 0.000083157114 -0.000081040938 0.000248782122 18 -0.000042392711 0.000037852684 -0.000128028105 19 -0.000142754205 -0.000086128421 -0.000253652947 20 0.000028363407 -0.000181526841 -0.000030769126 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:42:31 2023 Module time: user time = 14.80 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1813.41 seconds = 30.22 minutes system time = 10.75 seconds = 0.18 minutes total time = 1833 seconds = 30.55 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29684132 -3.85844974 -0.12963525 1.000000 1.007825 -7.15304986 -4.00085859 -0.61889974 1.000000 1.007825 -0.22979175 -2.18227790 -0.03127857 6.000000 12.000000 -7.91996102 -2.11065617 -0.28214295 6.000000 12.000000 -3.64515386 -0.08956060 0.04381861 1.000000 1.007825 -7.32688944 1.76477130 0.36806521 7.000000 14.003074 -2.45735036 2.10894036 0.18271787 1.000000 1.007825 -3.51606815 3.69972876 0.26885371 1.000000 1.007825 -0.37370354 2.18886247 0.12505984 6.000000 12.000000 -6.45272239 -0.08401144 0.06320248 7.000000 14.003074 -2.33427579 -2.20695651 -0.10489913 1.000000 1.007825 -9.97625234 -1.94965508 -0.24763079 1.000000 1.007825 6.81138388 4.00203609 -0.28836828 8.000000 15.994915 2.42067696 2.17469806 0.02193469 6.000000 12.000000 7.76056225 2.17287393 -0.14691816 6.000000 12.000000 3.55315535 0.06428208 0.06390129 1.000000 1.007825 7.26869692 -1.80579123 0.18542639 8.000000 15.994915 2.51141334 -2.09816788 0.10244368 6.000000 12.000000 6.39061787 0.06045775 0.04728713 1.000000 1.007825 9.82600782 2.12953584 -0.17623440 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.296841 -1.744613 Y(1) = -3.858450 -2.041804 Z(1) = -0.129635 -0.068600 X(2) = -7.153050 -3.785231 Y(2) = -4.000859 -2.117163 Z(2) = -0.618900 -0.327508 X(3) = -0.229792 -0.121601 Y(3) = -2.182278 -1.154812 Z(3) = -0.031279 -0.016552 X(4) = -7.919961 -4.191063 Y(4) = -2.110656 -1.116911 Z(4) = -0.282143 -0.149304 X(5) = -3.645154 -1.928932 Y(5) = -0.089561 -0.047393 Z(5) = 0.043819 0.023188 X(6) = -7.326889 -3.877223 Y(6) = 1.764771 0.933877 Z(6) = 0.368065 0.194772 X(7) = -2.457350 -1.300374 Y(7) = 2.108940 1.116003 Z(7) = 0.182718 0.096690 X(8) = -3.516068 -1.860623 Y(8) = 3.699729 1.957812 Z(8) = 0.268854 0.142271 X(9) = -0.373704 -0.197755 Y(9) = 2.188862 1.158296 Z(9) = 0.125060 0.066179 X(10) = -6.452722 -3.414634 Y(10) = -0.084011 -0.044457 Z(10) = 0.063202 0.033445 X(11) = -2.334276 -1.235246 Y(11) = -2.206957 -1.167871 Z(11) = -0.104899 -0.055510 X(12) = -9.976252 -5.279205 Y(12) = -1.949655 -1.031713 Z(12) = -0.247631 -0.131041 X(13) = 6.811384 3.604429 Y(13) = 4.002036 2.117786 Z(13) = -0.288368 -0.152598 X(14) = 2.420677 1.280967 Y(14) = 2.174698 1.150801 Z(14) = 0.021935 0.011607 X(15) = 7.760562 4.106713 Y(15) = 2.172874 1.149835 Z(15) = -0.146918 -0.077746 X(16) = 3.553155 1.880249 Y(16) = 0.064282 0.034017 Z(16) = 0.063901 0.033815 X(17) = 7.268697 3.846429 Y(17) = -1.805791 -0.955584 Z(17) = 0.185426 0.098123 X(18) = 2.511413 1.328983 Y(18) = -2.098168 -1.110303 Z(18) = 0.102444 0.054211 X(19) = 6.390618 3.381769 Y(19) = 0.060458 0.031993 Z(19) = 0.047287 0.025023 X(20) = 9.826008 5.199699 Y(20) = 2.129536 1.126902 Z(20) = -0.176234 -0.093259 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74461 0.00134 0.00144 -1.74317 Y(1) -2.04180 -0.00140 0.00014 -2.04166 Z(1) -0.06860 0.00230 0.00419 -0.06441 X(2) -3.78523 -0.00244 -0.00077 -3.78600 Y(2) -2.11716 0.00317 0.00109 -2.11607 Z(2) -0.32751 -0.00101 -0.00174 -0.32925 X(3) -0.12160 0.00016 0.00022 -0.12138 Y(3) -1.15481 0.00052 -0.00021 -1.15502 Z(3) -0.01655 -0.00006 0.00022 -0.01633 X(4) -4.19106 -0.00013 -0.00005 -4.19111 Y(4) -1.11691 -0.00009 0.00111 -1.11580 Z(4) -0.14930 0.00048 -0.00032 -0.14962 X(5) -1.92893 -0.00007 0.00012 -1.92881 Y(5) -0.04739 -0.00177 0.00025 -0.04714 Z(5) 0.02319 0.00389 0.00042 0.02361 X(6) -3.87722 0.00166 0.00165 -3.87557 Y(6) 0.93388 0.00046 0.00154 0.93542 Z(6) 0.19477 0.00084 0.00112 0.19590 X(7) -1.30037 -0.00128 -0.00021 -1.30058 Y(7) 1.11600 -0.00189 0.00035 1.11636 Z(7) 0.09669 -0.00137 -0.00082 0.09587 X(8) -1.86062 -0.00187 -0.00053 -1.86115 Y(8) 1.95781 0.00035 0.00047 1.95828 Z(8) 0.14227 -0.00162 -0.00244 0.13983 X(9) -0.19776 -0.00015 0.00026 -0.19750 Y(9) 1.15830 -0.00019 -0.00010 1.15819 Z(9) 0.06618 -0.00015 -0.00044 0.06574 X(10) -3.41463 0.00038 0.00051 -3.41412 Y(10) -0.04446 0.00024 0.00068 -0.04378 Z(10) 0.03345 -0.00231 0.00031 0.03375 X(11) -1.23525 0.00134 0.00064 -1.23461 Y(11) -1.16787 -0.00149 0.00037 -1.16750 Z(11) -0.05551 -0.00049 0.00083 -0.05468 X(12) -5.27921 0.00016 -0.00015 -5.27936 Y(12) -1.03171 0.00083 0.00203 -1.02968 Z(12) -0.13104 -0.00009 0.00030 -0.13074 X(13) 3.60443 0.00015 -0.00132 3.60311 Y(13) 2.11779 -0.00111 0.00058 2.11836 Z(13) -0.15260 0.00141 0.00284 -0.14976 X(14) 1.28097 0.00088 -0.00042 1.28055 Y(14) 1.15080 0.00045 -0.00152 1.14928 Z(14) 0.01161 0.00175 0.00055 0.01216 X(15) 4.10671 0.00030 -0.00096 4.10575 Y(15) 1.14984 -0.00059 0.00066 1.15050 Z(15) -0.07775 0.00010 0.00096 -0.07678 X(16) 1.88025 -0.00100 0.00009 1.88034 Y(16) 0.03402 0.00053 -0.00143 0.03259 Z(16) 0.03382 -0.00542 -0.00205 0.03177 X(17) 3.84643 -0.00069 0.00028 3.84670 Y(17) -0.95558 0.00067 0.00150 -0.95408 Z(17) 0.09812 -0.00205 -0.00323 0.09489 X(18) 1.32898 0.00035 0.00109 1.33007 Y(18) -1.11030 -0.00031 -0.00181 -1.11211 Z(18) 0.05421 0.00105 0.00023 0.05444 X(19) 3.38177 0.00118 -0.00036 3.38140 Y(19) 0.03199 0.00071 0.00071 0.03270 Z(19) 0.02502 0.00209 -0.00006 0.02497 X(20) 5.19970 -0.00023 -0.00103 5.19867 Y(20) 1.12690 0.00150 0.00260 1.12950 Z(20) -0.09326 0.00025 0.00072 -0.09254 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 31 -494.63013493 -1.17e-05 6.58e-04 1.76e-04 o 7.91e-03 2.37e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7431718114 -2.0416644128 -0.0644144299 H -3.7860041265 -2.1160742181 -0.3292464379 H -0.1213829846 -1.1550172709 -0.0163330832 C -4.1911120382 -1.1157984752 -0.1496219432 C -1.9288133239 -0.0471389453 0.0236078857 H -3.8755698993 0.9354174959 0.1958960528 N -1.3005809427 1.1163553344 0.0958671170 H -1.8611508664 1.9582788693 0.1398273775 H -0.1974996917 1.1581917856 0.0657372466 C -3.4141249452 -0.0437750180 0.0337510865 N -1.2346061173 -1.1675044876 -0.0546770704 H -5.2793577977 -1.0296796146 -0.1307419332 H 3.6031068591 2.1183633264 -0.1497612559 O 1.2805471716 1.1492781709 0.0121578090 C 4.1057484798 1.1505003102 -0.0767826393 C 1.8803410913 0.0325907716 0.0317669508 H 3.8467049528 -0.9540806975 0.0948925126 O 1.3300686674 -1.1121109730 0.0544398887 C 3.3814049539 0.0326994540 0.0249653967 H 5.1986727558 1.1295013570 -0.0925381850 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.743234143682 -2.041597123265 -0.064451925597 H -3.786066458799 -2.116006928586 -0.329283933575 H -0.121445316954 -1.154949981364 -0.016370578886 C -4.191174370546 -1.115731185711 -0.149659438917 C -1.928875656251 -0.047071655766 0.023570389966 H -3.875632231649 0.935484785443 0.195858557114 N -1.300643275060 1.116422623887 0.095829621290 H -1.861213198743 1.958346158790 0.139789881814 H -0.197562024044 1.158259075144 0.065699750870 C -3.414187277482 -0.043707728519 0.033713590753 N -1.234668449579 -1.167437198114 -0.054714566133 H -5.279420130022 -1.029612325064 -0.130779428875 H 3.603044526818 2.118430615877 -0.149798751613 O 1.280484839238 1.149345460459 0.012120313306 C 4.105686147465 1.150567599776 -0.076820134960 C 1.880278759016 0.032658061142 0.031729455053 H 3.846642620472 -0.954013407962 0.094855016932 O 1.330006335042 -1.112043683496 0.054402393032 C 3.381342621535 0.032766743489 0.024927901049 H 5.198610423487 1.129568646489 -0.092575680703 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:42:31 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.743234143682 -2.041597123265 -0.064451925597 1.007825032230 H -3.786066458799 -2.116006928586 -0.329283933575 1.007825032230 H -0.121445316954 -1.154949981364 -0.016370578886 1.007825032230 C -4.191174370546 -1.115731185711 -0.149659438917 12.000000000000 C -1.928875656251 -0.047071655766 0.023570389966 12.000000000000 H -3.875632231649 0.935484785443 0.195858557114 1.007825032230 N -1.300643275060 1.116422623887 0.095829621290 14.003074004430 H -1.861213198743 1.958346158790 0.139789881814 1.007825032230 H -0.197562024044 1.158259075144 0.065699750870 1.007825032230 C -3.414187277482 -0.043707728519 0.033713590753 12.000000000000 N -1.234668449579 -1.167437198114 -0.054714566133 14.003074004430 H -5.279420130022 -1.029612325064 -0.130779428875 1.007825032230 H 3.603044526818 2.118430615877 -0.149798751613 1.007825032230 O 1.280484839238 1.149345460459 0.012120313306 15.994914619570 C 4.105686147465 1.150567599776 -0.076820134960 12.000000000000 C 1.880278759016 0.032658061142 0.031729455053 12.000000000000 H 3.846642620472 -0.954013407962 0.094855016932 1.007825032230 O 1.330006335042 -1.112043683496 0.054402393032 15.994914619570 C 3.381342621535 0.032766743489 0.024927901049 12.000000000000 H 5.198610423487 1.129568646489 -0.092575680703 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15069 B = 0.01655 C = 0.01494 [cm^-1] Rotational constants: A = 4517.61477 B = 496.29994 C = 447.75620 [MHz] Nuclear repulsion = 497.610274376295820 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421685 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.5014 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8629848589E-03. Reciprocal condition number of the overlap matrix is 3.5368669595E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63059132841039 -4.94631e+02 3.11100e-05 @DF-RKS iter 1: -494.63014312613120 4.48202e-04 5.57535e-06 DIIS @DF-RKS iter 2: -494.63014245752731 6.68604e-07 8.89525e-06 DIIS @DF-RKS iter 3: -494.63014375254011 -1.29501e-06 1.76321e-06 DIIS @DF-RKS iter 4: -494.63014379637423 -4.38341e-08 6.77924e-07 DIIS @DF-RKS iter 5: -494.63014380283869 -6.46446e-09 3.01143e-07 DIIS @DF-RKS iter 6: -494.63014380402876 -1.19007e-09 1.08524e-07 DIIS @DF-RKS iter 7: -494.63014380419668 -1.67915e-10 3.96756e-08 DIIS @DF-RKS iter 8: -494.63014380421811 -2.14300e-11 7.98260e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999104062 ; deviation = -8.959e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078108 2A -19.076425 3A -14.355205 4A -14.349512 5A -10.308104 6A -10.263499 7A -10.240815 8A -10.238724 9A -10.170166 10A -10.165830 11A -1.021612 12A -0.986240 13A -0.933691 14A -0.886565 15A -0.816108 16A -0.748894 17A -0.675134 18A -0.612956 19A -0.598349 20A -0.559383 21A -0.544511 22A -0.503241 23A -0.489671 24A -0.479492 25A -0.448738 26A -0.433839 27A -0.428276 28A -0.415702 29A -0.401707 30A -0.385812 31A -0.379963 32A -0.345812 33A -0.311705 34A -0.275237 35A -0.250059 36A -0.242028 37A -0.240222 38A -0.233404 Virtual: 39A -0.073026 40A -0.004234 41A 0.033247 42A 0.042648 43A 0.057409 44A 0.075217 45A 0.107804 46A 0.125580 47A 0.130722 48A 0.136733 49A 0.144385 50A 0.169466 51A 0.214248 52A 0.223449 53A 0.247409 54A 0.277233 55A 0.300880 56A 0.326822 57A 0.332095 58A 0.349997 59A 0.372141 60A 0.388706 61A 0.411678 62A 0.430751 63A 0.444418 64A 0.457835 65A 0.479143 66A 0.481794 67A 0.489684 68A 0.498003 69A 0.511946 70A 0.513418 71A 0.526301 72A 0.545115 73A 0.547977 74A 0.571726 75A 0.599772 76A 0.610991 77A 0.611457 78A 0.633301 79A 0.644171 80A 0.656624 81A 0.671321 82A 0.686134 83A 0.713556 84A 0.722403 85A 0.737195 86A 0.745558 87A 0.764864 88A 0.781578 89A 0.789447 90A 0.840433 91A 0.867677 92A 0.885641 93A 0.922835 94A 0.928913 95A 0.937053 96A 0.948859 97A 0.973787 98A 0.976064 99A 0.986123 100A 1.009641 101A 1.020079 102A 1.023050 103A 1.043064 104A 1.058675 105A 1.077375 106A 1.080747 107A 1.106271 108A 1.114746 109A 1.163763 110A 1.182808 111A 1.225953 112A 1.258390 113A 1.292271 114A 1.326074 115A 1.335438 116A 1.354626 117A 1.425074 118A 1.427658 119A 1.436373 120A 1.451009 121A 1.467032 122A 1.481539 123A 1.483918 124A 1.516740 125A 1.522690 126A 1.530504 127A 1.548137 128A 1.576637 129A 1.585111 130A 1.612119 131A 1.628651 132A 1.639184 133A 1.657043 134A 1.660293 135A 1.673569 136A 1.677345 137A 1.699792 138A 1.714136 139A 1.724277 140A 1.735761 141A 1.765201 142A 1.840157 143A 1.856112 144A 1.880640 145A 1.885396 146A 1.897106 147A 1.933347 148A 1.956948 149A 1.966837 150A 1.975670 151A 2.037155 152A 2.054868 153A 2.064772 154A 2.105415 155A 2.127578 156A 2.137011 157A 2.155736 158A 2.184816 159A 2.196735 160A 2.236217 161A 2.262413 162A 2.271470 163A 2.310674 164A 2.334380 165A 2.384553 166A 2.396935 167A 2.414204 168A 2.437683 169A 2.442069 170A 2.479916 171A 2.603324 172A 2.643751 173A 2.666158 174A 2.695978 175A 2.700259 176A 2.732799 177A 2.786136 178A 2.834719 179A 2.858622 180A 2.930105 181A 2.976992 182A 3.065053 183A 3.183607 184A 3.203737 185A 3.245811 186A 3.396419 187A 3.396887 188A 3.519448 189A 3.653329 190A 3.689589 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63014380421811 => Energetics <= Nuclear Repulsion Energy = 497.6102743762958198 One-Electron Energy = -1659.5655328632258261 Two-Electron Energy = 721.7731930770761437 DFT Exchange-Correlation Energy = -54.4480783943642663 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6301438042181076 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 : 1.2956660 -3.9327228 -2.6370568 Dipole Y : -0.1018849 0.0039925 -0.0978924 Dipole Z : 0.2542686 -0.2689070 -0.0146385 Magnitude : 2.6389138 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:43:07 2023 Module time: user time = 35.78 seconds = 0.60 minutes system time = 0.18 seconds = 0.00 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 1849.34 seconds = 30.82 minutes system time = 10.93 seconds = 0.18 minutes total time = 1869 seconds = 31.15 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:43:07 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.743234143682 -2.041597123265 -0.064451925597 1.007825032230 H -3.786066458799 -2.116006928586 -0.329283933575 1.007825032230 H -0.121445316954 -1.154949981364 -0.016370578886 1.007825032230 C -4.191174370546 -1.115731185711 -0.149659438917 12.000000000000 C -1.928875656251 -0.047071655766 0.023570389966 12.000000000000 H -3.875632231649 0.935484785443 0.195858557114 1.007825032230 N -1.300643275060 1.116422623887 0.095829621290 14.003074004430 H -1.861213198743 1.958346158790 0.139789881814 1.007825032230 H -0.197562024044 1.158259075144 0.065699750870 1.007825032230 C -3.414187277482 -0.043707728519 0.033713590753 12.000000000000 N -1.234668449579 -1.167437198114 -0.054714566133 14.003074004430 H -5.279420130022 -1.029612325064 -0.130779428875 1.007825032230 H 3.603044526818 2.118430615877 -0.149798751613 1.007825032230 O 1.280484839238 1.149345460459 0.012120313306 15.994914619570 C 4.105686147465 1.150567599776 -0.076820134960 12.000000000000 C 1.880278759016 0.032658061142 0.031729455053 12.000000000000 H 3.846642620472 -0.954013407962 0.094855016932 1.007825032230 O 1.330006335042 -1.112043683496 0.054402393032 15.994914619570 C 3.381342621535 0.032766743489 0.024927901049 12.000000000000 H 5.198610423487 1.129568646489 -0.092575680703 1.007825032230 Nuclear repulsion = 497.610274376295820 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421685 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000001697009 0.000344720115 -0.000257048704 2 0.000270468841 -0.000391299991 0.000098375973 3 -0.000062156432 -0.000095263211 -0.000044423150 4 0.000163828403 -0.000136863291 -0.000057131121 5 -0.000222565227 0.000270248956 -0.000360644879 6 -0.000209345261 0.000244826510 -0.000071893246 7 0.000014772484 0.000019555171 0.000154787123 8 0.000118188497 0.000100104675 0.000201377849 9 0.000087780493 0.000017953647 0.000002054027 10 0.000177180607 -0.000133118633 0.000190277017 11 -0.000088172261 0.000035068214 0.000028473129 12 -0.000138396234 -0.000060174337 0.000034678186 13 0.000040723849 0.000101011035 -0.000132048929 14 0.000047224510 -0.000003473735 0.000109143475 15 -0.000145554824 -0.000558562143 -0.000063143434 16 0.000227876034 -0.000268305932 -0.000309300398 17 -0.000107853169 0.000343404193 0.000119615456 18 -0.000034110255 -0.000077681841 0.000219282232 19 -0.000113306716 0.000217698731 0.000256063028 20 -0.000032521691 -0.000038161351 -0.000070248866 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:43:22 2023 Module time: user time = 14.75 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1864.09 seconds = 31.07 minutes system time = 11.04 seconds = 0.18 minutes total time = 1884 seconds = 31.40 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29423510 -3.85805942 -0.12179649 1.000000 1.007825 -7.15462870 -3.99867357 -0.62225645 1.000000 1.007825 -0.22949839 -2.18253915 -0.03093591 6.000000 12.000000 -7.92017170 -2.10842637 -0.28281535 6.000000 12.000000 -3.64504672 -0.08895254 0.04454158 1.000000 1.007825 -7.32388348 1.76781004 0.37011903 7.000000 14.003074 -2.45785958 2.10973300 0.18109174 1.000000 1.007825 -3.51718321 3.70073790 0.26416459 1.000000 1.007825 -0.37333812 2.18879243 0.12415454 6.000000 12.000000 -6.45187890 -0.08259564 0.06370945 7.000000 14.003074 -2.33318523 -2.20613657 -0.10339555 1.000000 1.007825 -9.97665815 -1.94568531 -0.24713730 1.000000 1.007825 6.80876737 4.00325368 -0.28307861 8.000000 15.994915 2.41976565 2.17194814 0.02290407 6.000000 12.000000 7.75862238 2.17425765 -0.14516902 6.000000 12.000000 3.55321189 0.06171479 0.05995998 1.000000 1.007825 7.26910106 -1.80282406 0.17925000 8.000000 15.994915 2.51334772 -2.10145800 0.10280562 6.000000 12.000000 6.38981149 0.06192017 0.04710691 1.000000 1.007825 9.82394993 2.13457538 -0.17494268 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.294235 -1.743234 Y(1) = -3.858059 -2.041597 Z(1) = -0.121796 -0.064452 X(2) = -7.154629 -3.786066 Y(2) = -3.998674 -2.116007 Z(2) = -0.622256 -0.329284 X(3) = -0.229498 -0.121445 Y(3) = -2.182539 -1.154950 Z(3) = -0.030936 -0.016371 X(4) = -7.920172 -4.191174 Y(4) = -2.108426 -1.115731 Z(4) = -0.282815 -0.149659 X(5) = -3.645047 -1.928876 Y(5) = -0.088953 -0.047072 Z(5) = 0.044542 0.023570 X(6) = -7.323883 -3.875632 Y(6) = 1.767810 0.935485 Z(6) = 0.370119 0.195859 X(7) = -2.457860 -1.300643 Y(7) = 2.109733 1.116423 Z(7) = 0.181092 0.095830 X(8) = -3.517183 -1.861213 Y(8) = 3.700738 1.958346 Z(8) = 0.264165 0.139790 X(9) = -0.373338 -0.197562 Y(9) = 2.188792 1.158259 Z(9) = 0.124155 0.065700 X(10) = -6.451879 -3.414187 Y(10) = -0.082596 -0.043708 Z(10) = 0.063709 0.033714 X(11) = -2.333185 -1.234668 Y(11) = -2.206137 -1.167437 Z(11) = -0.103396 -0.054715 X(12) = -9.976658 -5.279420 Y(12) = -1.945685 -1.029612 Z(12) = -0.247137 -0.130779 X(13) = 6.808767 3.603045 Y(13) = 4.003254 2.118431 Z(13) = -0.283079 -0.149799 X(14) = 2.419766 1.280485 Y(14) = 2.171948 1.149345 Z(14) = 0.022904 0.012120 X(15) = 7.758622 4.105686 Y(15) = 2.174258 1.150568 Z(15) = -0.145169 -0.076820 X(16) = 3.553212 1.880279 Y(16) = 0.061715 0.032658 Z(16) = 0.059960 0.031729 X(17) = 7.269101 3.846643 Y(17) = -1.802824 -0.954013 Z(17) = 0.179250 0.094855 X(18) = 2.513348 1.330006 Y(18) = -2.101458 -1.112044 Z(18) = 0.102806 0.054402 X(19) = 6.389811 3.381343 Y(19) = 0.061920 0.032767 Z(19) = 0.047107 0.024928 X(20) = 9.823950 5.198610 Y(20) = 2.134575 1.129569 Z(20) = -0.174943 -0.092576 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74323 -0.00001 0.00365 -1.73959 Y(1) -2.04160 -0.00284 -0.00089 -2.04249 Z(1) -0.06445 0.00212 0.01221 -0.05225 X(2) -3.78607 -0.00223 -0.00339 -3.78946 Y(2) -2.11601 0.00322 0.00457 -2.11144 Z(2) -0.32928 -0.00081 -0.00509 -0.33437 X(3) -0.12145 0.00051 0.00114 -0.12030 Y(3) -1.15495 0.00078 -0.00010 -1.15505 Z(3) -0.01637 0.00037 0.00086 -0.01551 X(4) -4.19117 -0.00135 -0.00085 -4.19202 Y(4) -1.11573 0.00113 0.00411 -1.11162 Z(4) -0.14966 0.00047 -0.00079 -0.15045 X(5) -1.92888 0.00183 0.00078 -1.92810 Y(5) -0.04707 -0.00223 0.00001 -0.04706 Z(5) 0.02357 0.00297 0.00205 0.02562 X(6) -3.87563 0.00172 0.00459 -3.87104 Y(6) 0.93548 -0.00202 0.00336 0.93884 Z(6) 0.19586 0.00059 0.00328 0.19914 X(7) -1.30064 -0.00012 -0.00068 -1.30132 Y(7) 1.11642 -0.00016 0.00077 1.11720 Z(7) 0.09583 -0.00128 -0.00285 0.09298 X(8) -1.86121 -0.00097 -0.00185 -1.86307 Y(8) 1.95835 -0.00082 0.00079 1.95913 Z(8) 0.13979 -0.00166 -0.00748 0.13231 X(9) -0.19756 -0.00072 0.00006 -0.19750 Y(9) 1.15826 -0.00015 0.00007 1.15833 Z(9) 0.06570 -0.00002 -0.00122 0.06448 X(10) -3.41419 -0.00146 0.00137 -3.41282 Y(10) -0.04371 0.00110 0.00201 -0.04170 Z(10) 0.03371 -0.00157 0.00023 0.03394 X(11) -1.23467 0.00073 0.00181 -1.23286 Y(11) -1.16744 -0.00029 0.00019 -1.16725 Z(11) -0.05471 -0.00023 0.00211 -0.05261 X(12) -5.27942 0.00114 -0.00060 -5.28002 Y(12) -1.02961 0.00050 0.00578 -1.02383 Z(12) -0.13078 -0.00029 0.00049 -0.13029 X(13) 3.60304 -0.00034 -0.00443 3.59861 Y(13) 2.11843 -0.00083 0.00258 2.12101 Z(13) -0.14980 0.00109 0.00775 -0.14204 X(14) 1.28048 -0.00039 -0.00250 1.27799 Y(14) 1.14935 0.00003 -0.00365 1.14570 Z(14) 0.01212 -0.00090 -0.00013 0.01199 X(15) 4.10569 0.00120 -0.00230 4.10339 Y(15) 1.15057 0.00460 0.00315 1.15372 Z(15) -0.07682 0.00052 0.00333 -0.07349 X(16) 1.88028 -0.00188 -0.00006 1.88022 Y(16) 0.03266 0.00221 -0.00271 0.02995 Z(16) 0.03173 0.00255 -0.00099 0.03073 X(17) 3.84664 0.00089 0.00131 3.84795 Y(17) -0.95401 -0.00283 0.00212 -0.95190 Z(17) 0.09486 -0.00099 -0.00887 0.08598 X(18) 1.33001 0.00028 0.00232 1.33233 Y(18) -1.11204 0.00064 -0.00362 -1.11566 Z(18) 0.05440 -0.00181 -0.00163 0.05278 X(19) 3.38134 0.00093 0.00029 3.38163 Y(19) 0.03277 -0.00179 0.00121 0.03398 Z(19) 0.02493 -0.00211 -0.00319 0.02173 X(20) 5.19861 0.00027 -0.00227 5.19634 Y(20) 1.12957 0.00031 0.00694 1.13651 Z(20) -0.09258 0.00058 0.00225 -0.09032 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 32 -494.63014380 -8.87e-06 5.59e-04 1.82e-04 o 2.31e-02 6.57e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7395852284 -2.0424870168 -0.0522462464 H -3.7894600301 -2.1114367877 -0.3343710141 H -0.1203023434 -1.1550545839 -0.0155069352 C -4.1920220527 -1.1116199471 -0.1504504993 C -1.9281005151 -0.0470596962 0.0256175671 H -3.8710430720 0.9388433971 0.1991376459 N -1.3013227248 1.1171973127 0.0929776498 H -1.8630660985 1.9591320827 0.1323059516 H -0.1975003153 1.1583307723 0.0644781555 C -3.4128185653 -0.0417025317 0.0339406277 N -1.2328565630 -1.1672493254 -0.0526094733 H -5.2800228994 -1.0238330650 -0.1302893685 H 3.5986102443 2.1210058885 -0.1420438726 O 1.2779882003 1.1456984846 0.0119891994 C 4.1033870282 1.1537172875 -0.0734859829 C 1.8802218260 0.0299471190 0.0307345908 H 3.8479497445 -0.9518979040 0.0859811126 O 1.3323307192 -1.1156645826 0.0527750798 C 3.3816293444 0.0339760034 0.0217344237 H 5.1963414575 1.1365051754 -0.0903213721 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.739599360359 -2.042599227180 -0.052057450399 H -3.789474162014 -2.111548998149 -0.334182218039 H -0.120316475335 -1.155166794283 -0.015318139178 C -4.192036184615 -1.111732157552 -0.150261703299 C -1.928114647012 -0.047171906642 0.025806363186 H -3.871057203902 0.938731186710 0.199326441986 N -1.301336856703 1.117085102291 0.093166445823 H -1.863080230464 1.959019872258 0.132494747655 H -0.197514447234 1.158218561905 0.064666951568 C -3.412832697290 -0.041814742137 0.034129423737 N -1.232870694925 -1.167361535781 -0.052420677223 H -5.280037031359 -1.023945275382 -0.130100572491 H 3.598596112363 2.120893678067 -0.141855076530 O 1.277974068359 1.145586274187 0.012177995410 C 4.103372896248 1.153605077106 -0.073297186830 C 1.880207694008 0.029834908609 0.030923386858 H 3.847935612585 -0.952010114437 0.086169908689 O 1.332316587254 -1.115776793009 0.052963875822 C 3.381615212477 0.033863792938 0.021923219783 H 5.196327325534 1.136392964959 -0.090132576041 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:43:22 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.739599360359 -2.042599227180 -0.052057450399 1.007825032230 H -3.789474162014 -2.111548998149 -0.334182218039 1.007825032230 H -0.120316475335 -1.155166794283 -0.015318139178 1.007825032230 C -4.192036184615 -1.111732157552 -0.150261703299 12.000000000000 C -1.928114647012 -0.047171906642 0.025806363186 12.000000000000 H -3.871057203902 0.938731186710 0.199326441986 1.007825032230 N -1.301336856703 1.117085102291 0.093166445823 14.003074004430 H -1.863080230464 1.959019872258 0.132494747655 1.007825032230 H -0.197514447234 1.158218561905 0.064666951568 1.007825032230 C -3.412832697290 -0.041814742137 0.034129423737 12.000000000000 N -1.232870694925 -1.167361535781 -0.052420677223 14.003074004430 H -5.280037031359 -1.023945275382 -0.130100572491 1.007825032230 H 3.598596112363 2.120893678067 -0.141855076530 1.007825032230 O 1.277974068359 1.145586274187 0.012177995410 15.994914619570 C 4.103372896248 1.153605077106 -0.073297186830 12.000000000000 C 1.880207694008 0.029834908609 0.030923386858 12.000000000000 H 3.847935612585 -0.952010114437 0.086169908689 1.007825032230 O 1.332316587254 -1.115776793009 0.052963875822 15.994914619570 C 3.381615212477 0.033863792938 0.021923219783 12.000000000000 H 5.196327325534 1.136392964959 -0.090132576041 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15054 B = 0.01656 C = 0.01494 [cm^-1] Rotational constants: A = 4513.20470 B = 496.55541 C = 447.90449 [MHz] Nuclear repulsion = 497.648284529557600 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421672 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4737 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8635269543E-03. Reciprocal condition number of the overlap matrix is 3.5383846970E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63051739641901 -4.94631e+02 6.86367e-05 @DF-RKS iter 1: -494.63016053045277 3.56866e-04 1.08177e-05 DIIS @DF-RKS iter 2: -494.63015912110143 1.40935e-06 1.53315e-05 DIIS @DF-RKS iter 3: -494.63016275773157 -3.63663e-06 4.39573e-06 DIIS @DF-RKS iter 4: -494.63016305065480 -2.92923e-07 1.18092e-06 DIIS @DF-RKS iter 5: -494.63016306669061 -1.60358e-08 6.56353e-07 DIIS @DF-RKS iter 6: -494.63016307264206 -5.95145e-09 2.22242e-07 DIIS @DF-RKS iter 7: -494.63016307337955 -7.37487e-10 5.74639e-08 DIIS @DF-RKS iter 8: -494.63016307342934 -4.97948e-11 1.91117e-08 DIIS @DF-RKS iter 9: -494.63016307343315 -3.80851e-12 6.63291e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999139690 ; deviation = -8.603e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078201 2A -19.076484 3A -14.355118 4A -14.349517 5A -10.308010 6A -10.263601 7A -10.240690 8A -10.238541 9A -10.170213 10A -10.165821 11A -1.021679 12A -0.986175 13A -0.933768 14A -0.886479 15A -0.816111 16A -0.748968 17A -0.675153 18A -0.613009 19A -0.598351 20A -0.559207 21A -0.544530 22A -0.503347 23A -0.489601 24A -0.479555 25A -0.448702 26A -0.433889 27A -0.428237 28A -0.415783 29A -0.401621 30A -0.385825 31A -0.380018 32A -0.345809 33A -0.311661 34A -0.275256 35A -0.250132 36A -0.242079 37A -0.240261 38A -0.233504 Virtual: 39A -0.072950 40A -0.004271 41A 0.033230 42A 0.042776 43A 0.057388 44A 0.075396 45A 0.107873 46A 0.125692 47A 0.130667 48A 0.136687 49A 0.144024 50A 0.169395 51A 0.214470 52A 0.223651 53A 0.247437 54A 0.277168 55A 0.300708 56A 0.327066 57A 0.332228 58A 0.349733 59A 0.371681 60A 0.388648 61A 0.411604 62A 0.430889 63A 0.444376 64A 0.458068 65A 0.479202 66A 0.481655 67A 0.489628 68A 0.498245 69A 0.512011 70A 0.513543 71A 0.526409 72A 0.545212 73A 0.547989 74A 0.571710 75A 0.599926 76A 0.611055 77A 0.611669 78A 0.633267 79A 0.644028 80A 0.656772 81A 0.671306 82A 0.686237 83A 0.713577 84A 0.721926 85A 0.737424 86A 0.745641 87A 0.764447 88A 0.781655 89A 0.789690 90A 0.840073 91A 0.867565 92A 0.886976 93A 0.922704 94A 0.928704 95A 0.936917 96A 0.948979 97A 0.973669 98A 0.976022 99A 0.986443 100A 1.009734 101A 1.019887 102A 1.022839 103A 1.043403 104A 1.058644 105A 1.077357 106A 1.080735 107A 1.106227 108A 1.114755 109A 1.163605 110A 1.182685 111A 1.225837 112A 1.258160 113A 1.292265 114A 1.326844 115A 1.335426 116A 1.354872 117A 1.425357 118A 1.427777 119A 1.436837 120A 1.451171 121A 1.468095 122A 1.481728 123A 1.484513 124A 1.517014 125A 1.522597 126A 1.530242 127A 1.548097 128A 1.576922 129A 1.585215 130A 1.611304 131A 1.628871 132A 1.639538 133A 1.656855 134A 1.660234 135A 1.673748 136A 1.677218 137A 1.699348 138A 1.713616 139A 1.724453 140A 1.735888 141A 1.765412 142A 1.840112 143A 1.855958 144A 1.880919 145A 1.886065 146A 1.897066 147A 1.933301 148A 1.957030 149A 1.966861 150A 1.975761 151A 2.037119 152A 2.054512 153A 2.064876 154A 2.106242 155A 2.127396 156A 2.136914 157A 2.156034 158A 2.184158 159A 2.196964 160A 2.237627 161A 2.262798 162A 2.272162 163A 2.310864 164A 2.334949 165A 2.384272 166A 2.396917 167A 2.414079 168A 2.438383 169A 2.442979 170A 2.480570 171A 2.603509 172A 2.643275 173A 2.666786 174A 2.695402 175A 2.700339 176A 2.732952 177A 2.785682 178A 2.835436 179A 2.858921 180A 2.929699 181A 2.976832 182A 3.065925 183A 3.184523 184A 3.203923 185A 3.244891 186A 3.396162 187A 3.397106 188A 3.519334 189A 3.653281 190A 3.690612 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63016307343315 => Energetics <= Nuclear Repulsion Energy = 497.6482845295575999 One-Electron Energy = -1659.6409206871949209 Two-Electron Energy = 721.8110338163385222 DFT Exchange-Correlation Energy = -54.4485607321345526 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6301630734332093 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 : 1.3010264 -3.9345493 -2.6335230 Dipole Y : -0.1199826 0.0265251 -0.0934574 Dipole Z : 0.2524726 -0.2632230 -0.0107504 Magnitude : 2.6352027 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:44:01 2023 Module time: user time = 38.67 seconds = 0.64 minutes system time = 0.25 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 1902.90 seconds = 31.71 minutes system time = 11.29 seconds = 0.19 minutes total time = 1923 seconds = 32.05 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:44:01 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.739599360359 -2.042599227180 -0.052057450399 1.007825032230 H -3.789474162014 -2.111548998149 -0.334182218039 1.007825032230 H -0.120316475335 -1.155166794283 -0.015318139178 1.007825032230 C -4.192036184615 -1.111732157552 -0.150261703299 12.000000000000 C -1.928114647012 -0.047171906642 0.025806363186 12.000000000000 H -3.871057203902 0.938731186710 0.199326441986 1.007825032230 N -1.301336856703 1.117085102291 0.093166445823 14.003074004430 H -1.863080230464 1.959019872258 0.132494747655 1.007825032230 H -0.197514447234 1.158218561905 0.064666951568 1.007825032230 C -3.412832697290 -0.041814742137 0.034129423737 12.000000000000 N -1.232870694925 -1.167361535781 -0.052420677223 14.003074004430 H -5.280037031359 -1.023945275382 -0.130100572491 1.007825032230 H 3.598596112363 2.120893678067 -0.141855076530 1.007825032230 O 1.277974068359 1.145586274187 0.012177995410 15.994914619570 C 4.103372896248 1.153605077106 -0.073297186830 12.000000000000 C 1.880207694008 0.029834908609 0.030923386858 12.000000000000 H 3.847935612585 -0.952010114437 0.086169908689 1.007825032230 O 1.332316587254 -1.115776793009 0.052963875822 15.994914619570 C 3.381615212477 0.033863792938 0.021923219783 12.000000000000 H 5.196327325534 1.136392964959 -0.090132576041 1.007825032230 Nuclear repulsion = 497.648284529557600 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421672 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000179663915 0.000335833702 -0.000211725111 2 0.000015528041 0.000009652594 0.000070989940 3 -0.000144125563 -0.000063156980 -0.000060227779 4 0.000439726333 -0.000246279197 0.000105505921 5 -0.000376579922 0.000292983367 0.000432938934 6 -0.000123812267 0.000508392813 -0.000029391993 7 -0.000254118284 -0.000344492765 -0.000054623555 8 -0.000121096782 0.000460422639 0.000197364969 9 0.000177358306 0.000027521763 0.000050432267 10 0.000334537882 -0.000309830665 -0.000362402749 11 0.000265288701 -0.000146827093 -0.000270186555 12 -0.000071636310 -0.000133552616 0.000067975920 13 0.000043991803 0.000221157734 -0.000218991112 14 -0.000205964522 0.000087828046 -0.000000130724 15 -0.000180719633 -0.001018900551 0.000147148981 16 0.000132199574 -0.000619346051 -0.000036825523 17 -0.000416063713 0.000757284579 0.000061141778 18 -0.000084157928 -0.000148185188 0.000151254455 19 0.000435122331 0.000168241878 0.000106722268 20 -0.000049069230 0.000091733735 -0.000098404062 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:44:16 2023 Module time: user time = 14.85 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1917.75 seconds = 31.96 minutes system time = 11.40 seconds = 0.19 minutes total time = 1938 seconds = 32.30 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28736636 -3.85995312 -0.09837432 1.000000 1.007825 -7.16106833 -3.99024931 -0.63151287 1.000000 1.007825 -0.22736519 -2.18294887 -0.02894709 6.000000 12.000000 -7.92180030 -2.10086930 -0.28395347 6.000000 12.000000 -3.64360862 -0.08914198 0.04876696 1.000000 1.007825 -7.31523793 1.77394485 0.37667238 7.000000 14.003074 -2.45917026 2.11098490 0.17605907 1.000000 1.007825 -3.52071139 3.70201103 0.25037879 1.000000 1.007825 -0.37324821 2.18871588 0.12220283 6.000000 12.000000 -6.44931911 -0.07901841 0.06449526 7.000000 14.003074 -2.32978796 -2.20599359 -0.09906072 1.000000 1.007825 -9.97782392 -1.93497614 -0.24585445 1.000000 1.007825 6.80036109 4.00790819 -0.26806724 8.000000 15.994915 2.41502098 2.16484431 0.02301308 6.000000 12.000000 7.75425096 2.17999765 -0.13851161 6.000000 12.000000 3.55307760 0.05637981 0.05843673 1.000000 1.007825 7.27154446 -1.79903838 0.16283753 8.000000 15.994915 2.51771346 -2.10851256 0.10008722 6.000000 12.000000 6.39032661 0.06399329 0.04142888 1.000000 1.007825 9.81963550 2.14747147 -0.17032588 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.287366 -1.739599 Y(1) = -3.859953 -2.042599 Z(1) = -0.098374 -0.052057 X(2) = -7.161068 -3.789474 Y(2) = -3.990249 -2.111549 Z(2) = -0.631513 -0.334182 X(3) = -0.227365 -0.120316 Y(3) = -2.182949 -1.155167 Z(3) = -0.028947 -0.015318 X(4) = -7.921800 -4.192036 Y(4) = -2.100869 -1.111732 Z(4) = -0.283953 -0.150262 X(5) = -3.643609 -1.928115 Y(5) = -0.089142 -0.047172 Z(5) = 0.048767 0.025806 X(6) = -7.315238 -3.871057 Y(6) = 1.773945 0.938731 Z(6) = 0.376672 0.199326 X(7) = -2.459170 -1.301337 Y(7) = 2.110985 1.117085 Z(7) = 0.176059 0.093166 X(8) = -3.520711 -1.863080 Y(8) = 3.702011 1.959020 Z(8) = 0.250379 0.132495 X(9) = -0.373248 -0.197514 Y(9) = 2.188716 1.158219 Z(9) = 0.122203 0.064667 X(10) = -6.449319 -3.412833 Y(10) = -0.079018 -0.041815 Z(10) = 0.064495 0.034129 X(11) = -2.329788 -1.232871 Y(11) = -2.205994 -1.167362 Z(11) = -0.099061 -0.052421 X(12) = -9.977824 -5.280037 Y(12) = -1.934976 -1.023945 Z(12) = -0.245854 -0.130101 X(13) = 6.800361 3.598596 Y(13) = 4.007908 2.120894 Z(13) = -0.268067 -0.141855 X(14) = 2.415021 1.277974 Y(14) = 2.164844 1.145586 Z(14) = 0.023013 0.012178 X(15) = 7.754251 4.103373 Y(15) = 2.179998 1.153605 Z(15) = -0.138512 -0.073297 X(16) = 3.553078 1.880208 Y(16) = 0.056380 0.029835 Z(16) = 0.058437 0.030923 X(17) = 7.271544 3.847936 Y(17) = -1.799038 -0.952010 Z(17) = 0.162838 0.086170 X(18) = 2.517713 1.332317 Y(18) = -2.108513 -1.115777 Z(18) = 0.100087 0.052964 X(19) = 6.390327 3.381615 Y(19) = 0.063993 0.033864 Z(19) = 0.041429 0.021923 X(20) = 9.819636 5.196327 Y(20) = 2.147471 1.136393 Z(20) = -0.170326 -0.090133 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73960 -0.00148 0.00334 -1.73626 Y(1) -2.04260 -0.00277 -0.00223 -2.04482 Z(1) -0.05206 0.00174 0.01665 -0.03541 X(2) -3.78947 -0.00013 -0.00349 -3.79296 Y(2) -2.11155 -0.00008 0.00646 -2.10509 Z(2) -0.33418 -0.00058 -0.00657 -0.34075 X(3) -0.12032 0.00119 0.00129 -0.11903 Y(3) -1.15517 0.00052 -0.00031 -1.15547 Z(3) -0.01532 0.00050 0.00191 -0.01341 X(4) -4.19204 -0.00362 -0.00220 -4.19424 Y(4) -1.11173 0.00203 0.00569 -1.10605 Z(4) -0.15026 -0.00087 -0.00158 -0.15184 X(5) -1.92811 0.00310 0.00088 -1.92724 Y(5) -0.04717 -0.00241 -0.00062 -0.04779 Z(5) 0.02581 -0.00357 0.00005 0.02586 X(6) -3.87106 0.00102 0.00506 -3.86600 Y(6) 0.93873 -0.00419 0.00369 0.94242 Z(6) 0.19933 0.00024 0.00517 0.20450 X(7) -1.30134 0.00209 -0.00023 -1.30156 Y(7) 1.11709 0.00284 -0.00008 1.11700 Z(7) 0.09317 0.00045 -0.00335 0.08982 X(8) -1.86308 0.00100 -0.00184 -1.86492 Y(8) 1.95902 -0.00379 -0.00087 1.95815 Z(8) 0.13249 -0.00163 -0.01054 0.12196 X(9) -0.19751 -0.00146 -0.00051 -0.19803 Y(9) 1.15822 -0.00023 0.00032 1.15854 Z(9) 0.06467 -0.00042 -0.00204 0.06263 X(10) -3.41283 -0.00276 0.00074 -3.41209 Y(10) -0.04181 0.00255 0.00233 -0.03949 Z(10) 0.03413 0.00299 0.00267 0.03680 X(11) -1.23287 -0.00219 0.00138 -1.23149 Y(11) -1.16736 0.00121 -0.00083 -1.16819 Z(11) -0.05242 0.00223 0.00501 -0.04741 X(12) -5.28004 0.00059 -0.00186 -5.28190 Y(12) -1.02395 0.00110 0.00728 -1.01667 Z(12) -0.13010 -0.00056 0.00037 -0.12973 X(13) 3.59860 -0.00036 -0.00822 3.59038 Y(13) 2.12089 -0.00182 0.00292 2.12381 Z(13) -0.14186 0.00180 0.01163 -0.13022 X(14) 1.27797 0.00170 -0.00195 1.27603 Y(14) 1.14559 -0.00072 -0.00350 1.14209 Z(14) 0.01218 0.00000 0.00073 0.01291 X(15) 4.10337 0.00149 -0.00292 4.10046 Y(15) 1.15361 0.00839 0.00454 1.15815 Z(15) -0.07330 -0.00121 0.00375 -0.06955 X(16) 1.88021 -0.00109 0.00073 1.88094 Y(16) 0.02983 0.00510 -0.00219 0.02764 Z(16) 0.03092 0.00030 -0.00294 0.02799 X(17) 3.84794 0.00343 0.00340 3.85134 Y(17) -0.95201 -0.00624 -0.00058 -0.95259 Z(17) 0.08617 -0.00050 -0.01201 0.07416 X(18) 1.33232 0.00069 0.00242 1.33474 Y(18) -1.11578 0.00122 -0.00290 -1.11868 Z(18) 0.05296 -0.00125 -0.00210 0.05087 X(19) 3.38162 -0.00358 0.00188 3.38350 Y(19) 0.03386 -0.00139 0.00030 0.03417 Z(19) 0.02192 -0.00088 -0.00342 0.01850 X(20) 5.19633 0.00040 -0.00271 5.19361 Y(20) 1.13639 -0.00076 0.00939 1.14579 Z(20) -0.09013 0.00081 0.00365 -0.08648 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 33 -494.63016307 -1.93e-05 1.02e-03 2.86e-04 o 3.15e-02 8.85e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7362601072 -2.0448246147 -0.0354053416 H -3.7929629462 -2.1050919073 -0.3407515801 H -0.1190297112 -1.1554735196 -0.0134074973 C -4.1942384203 -1.1060462634 -0.1518435883 C -1.9272379041 -0.0477932209 0.0258588550 H -3.8659972147 0.9424199940 0.2044996408 N -1.3015642829 1.1170018532 0.0898173437 H -1.8649225312 1.9581468000 0.1219566797 H -0.1980265428 1.1585375475 0.0626287067 C -3.4120907429 -0.0394884608 0.0367990972 N -1.2314871446 -1.1681906371 -0.0474103185 H -5.2818961320 -1.0166694485 -0.1297316251 H 3.5903787062 2.1238125665 -0.1302217950 O 1.2760265185 1.1420892047 0.0129117096 C 4.1004574177 1.1581491133 -0.0695451760 C 1.8809363529 0.0276442820 0.0279853884 H 3.8513363595 -0.9525874626 0.0741614190 O 1.3347400517 -1.1186769242 0.0508655209 C 3.3834953365 0.0341684057 0.0185047925 H 5.1936130257 1.1457856186 -0.0864814104 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.736313094006 -2.045048173401 -0.035350197105 H -3.793015932981 -2.105315466054 -0.340696435591 H -0.119082697947 -1.155697078343 -0.013352352831 C -4.194291407059 -1.106269822091 -0.151788443793 C -1.927290890872 -0.048016779569 0.025913999478 H -3.866050201493 0.942196435248 0.204554785275 N -1.301617269640 1.116778294501 0.089872488182 H -1.864975518024 1.957923241259 0.122011824171 H -0.198079529619 1.158313988765 0.062683851151 C -3.412143729704 -0.039712019516 0.036854241679 N -1.231540131422 -1.168414195781 -0.047355173998 H -5.281949118771 -1.016893007205 -0.129676480649 H 3.590325719409 2.123589007818 -0.130166650561 O 1.275973531683 1.141865645974 0.012966854083 C 4.100404430914 1.157925554630 -0.069490031550 C 1.880883366134 0.027420723283 0.028040532871 H 3.851283372739 -0.952811021273 0.074216563438 O 1.334687064968 -1.118900482886 0.050920665348 C 3.383442349714 0.033944846954 0.018559936946 H 5.193560038878 1.145562059936 -0.086426265988 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:44:16 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.736313094006 -2.045048173401 -0.035350197105 1.007825032230 H -3.793015932981 -2.105315466054 -0.340696435591 1.007825032230 H -0.119082697947 -1.155697078343 -0.013352352831 1.007825032230 C -4.194291407059 -1.106269822091 -0.151788443793 12.000000000000 C -1.927290890872 -0.048016779569 0.025913999478 12.000000000000 H -3.866050201493 0.942196435248 0.204554785275 1.007825032230 N -1.301617269640 1.116778294501 0.089872488182 14.003074004430 H -1.864975518024 1.957923241259 0.122011824171 1.007825032230 H -0.198079529619 1.158313988765 0.062683851151 1.007825032230 C -3.412143729704 -0.039712019516 0.036854241679 12.000000000000 N -1.231540131422 -1.168414195781 -0.047355173998 14.003074004430 H -5.281949118771 -1.016893007205 -0.129676480649 1.007825032230 H 3.590325719409 2.123589007818 -0.130166650561 1.007825032230 O 1.275973531683 1.141865645974 0.012966854083 15.994914619570 C 4.100404430914 1.157925554630 -0.069490031550 12.000000000000 C 1.880883366134 0.027420723283 0.028040532871 12.000000000000 H 3.851283372739 -0.952811021273 0.074216563438 1.007825032230 O 1.334687064968 -1.118900482886 0.050920665348 15.994914619570 C 3.383442349714 0.033944846954 0.018559936946 12.000000000000 H 5.193560038878 1.145562059936 -0.086426265988 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15042 B = 0.01657 C = 0.01494 [cm^-1] Rotational constants: A = 4509.56626 B = 496.66032 C = 447.93593 [MHz] Nuclear repulsion = 497.635919538993278 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421684 Total Blocks = 3105 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.519 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48659 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4571 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8682259514E-03. Reciprocal condition number of the overlap matrix is 3.5480872553E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62950326123246 -4.94630e+02 8.74711e-05 @DF-RKS iter 1: -494.63018237560709 -6.79114e-04 1.18304e-05 DIIS @DF-RKS iter 2: -494.63018291979716 -5.44190e-07 1.33145e-05 DIIS @DF-RKS iter 3: -494.63018551033650 -2.59054e-06 5.02765e-06 DIIS @DF-RKS iter 4: -494.63018584894843 -3.38612e-07 1.78959e-06 DIIS @DF-RKS iter 5: -494.63018589145548 -4.25071e-08 7.94487e-07 DIIS @DF-RKS iter 6: -494.63018589978361 -8.32813e-09 2.48782e-07 DIIS @DF-RKS iter 7: -494.63018590077377 -9.90156e-10 6.16537e-08 DIIS @DF-RKS iter 8: -494.63018590082976 -5.59908e-11 2.37257e-08 DIIS @DF-RKS iter 9: -494.63018590083766 -7.90124e-12 7.17546e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999184380 ; deviation = -8.156e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078152 2A -19.076446 3A -14.355064 4A -14.349654 5A -10.308019 6A -10.263639 7A -10.240577 8A -10.238373 9A -10.170348 10A -10.166092 11A -1.021668 12A -0.986197 13A -0.933696 14A -0.886507 15A -0.816151 16A -0.748793 17A -0.675109 18A -0.613131 19A -0.598093 20A -0.559001 21A -0.544643 22A -0.503397 23A -0.489573 24A -0.479630 25A -0.448645 26A -0.433869 27A -0.428204 28A -0.415636 29A -0.401527 30A -0.385721 31A -0.379962 32A -0.345912 33A -0.311694 34A -0.275347 35A -0.250061 36A -0.242035 37A -0.240245 38A -0.233444 Virtual: 39A -0.072806 40A -0.004277 41A 0.033200 42A 0.042893 43A 0.057193 44A 0.075588 45A 0.107910 46A 0.125791 47A 0.130505 48A 0.136460 49A 0.143492 50A 0.169223 51A 0.214494 52A 0.223904 53A 0.247426 54A 0.276899 55A 0.300173 56A 0.327290 57A 0.332027 58A 0.349380 59A 0.371286 60A 0.388611 61A 0.411522 62A 0.430967 63A 0.444290 64A 0.458197 65A 0.478837 66A 0.481609 67A 0.489674 68A 0.498568 69A 0.512027 70A 0.513669 71A 0.526468 72A 0.544951 73A 0.548073 74A 0.571728 75A 0.599941 76A 0.610834 77A 0.611703 78A 0.633154 79A 0.644036 80A 0.656923 81A 0.671310 82A 0.686412 83A 0.713538 84A 0.721348 85A 0.737272 86A 0.745588 87A 0.763978 88A 0.781519 89A 0.789778 90A 0.839614 91A 0.867341 92A 0.888006 93A 0.921947 94A 0.929392 95A 0.936953 96A 0.948710 97A 0.973177 98A 0.976194 99A 0.986736 100A 1.009676 101A 1.019989 102A 1.022731 103A 1.043711 104A 1.058454 105A 1.077131 106A 1.080494 107A 1.105859 108A 1.114672 109A 1.163441 110A 1.182245 111A 1.225929 112A 1.257771 113A 1.292226 114A 1.327711 115A 1.336047 116A 1.354810 117A 1.425570 118A 1.427737 119A 1.436816 120A 1.451218 121A 1.468767 122A 1.481825 123A 1.483830 124A 1.517224 125A 1.522497 126A 1.529867 127A 1.547893 128A 1.577181 129A 1.585127 130A 1.610910 131A 1.628974 132A 1.639725 133A 1.656476 134A 1.659733 135A 1.673444 136A 1.677343 137A 1.697967 138A 1.712469 139A 1.723931 140A 1.735760 141A 1.765783 142A 1.839833 143A 1.855845 144A 1.881056 145A 1.886466 146A 1.897111 147A 1.932817 148A 1.956099 149A 1.966301 150A 1.976088 151A 2.037803 152A 2.054015 153A 2.064412 154A 2.106336 155A 2.127178 156A 2.136944 157A 2.156103 158A 2.183594 159A 2.195266 160A 2.238178 161A 2.263205 162A 2.271541 163A 2.310934 164A 2.334902 165A 2.384204 166A 2.396663 167A 2.413511 168A 2.439072 169A 2.442680 170A 2.480652 171A 2.603705 172A 2.642930 173A 2.667160 174A 2.694788 175A 2.700355 176A 2.732998 177A 2.785187 178A 2.835635 179A 2.857188 180A 2.929169 181A 2.976967 182A 3.065726 183A 3.185580 184A 3.203078 185A 3.243213 186A 3.395802 187A 3.397688 188A 3.518859 189A 3.653418 190A 3.690639 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63018590083766 => Energetics <= Nuclear Repulsion Energy = 497.6359195389932779 One-Electron Energy = -1659.6180325601405912 Two-Electron Energy = 721.7997876684660241 DFT Exchange-Correlation Energy = -54.4478605481563207 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6301859008376596 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 : 1.3076667 -3.9402477 -2.6325809 Dipole Y : -0.1384415 0.0488400 -0.0896015 Dipole Z : 0.2453004 -0.2549970 -0.0096966 Magnitude : 2.6341232 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:44:55 2023 Module time: user time = 38.66 seconds = 0.64 minutes system time = 0.22 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 1956.56 seconds = 32.61 minutes system time = 11.62 seconds = 0.19 minutes total time = 1977 seconds = 32.95 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:44:55 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.736313094006 -2.045048173401 -0.035350197105 1.007825032230 H -3.793015932981 -2.105315466054 -0.340696435591 1.007825032230 H -0.119082697947 -1.155697078343 -0.013352352831 1.007825032230 C -4.194291407059 -1.106269822091 -0.151788443793 12.000000000000 C -1.927290890872 -0.048016779569 0.025913999478 12.000000000000 H -3.866050201493 0.942196435248 0.204554785275 1.007825032230 N -1.301617269640 1.116778294501 0.089872488182 14.003074004430 H -1.864975518024 1.957923241259 0.122011824171 1.007825032230 H -0.198079529619 1.158313988765 0.062683851151 1.007825032230 C -3.412143729704 -0.039712019516 0.036854241679 12.000000000000 N -1.231540131422 -1.168414195781 -0.047355173998 14.003074004430 H -5.281949118771 -1.016893007205 -0.129676480649 1.007825032230 H 3.590325719409 2.123589007818 -0.130166650561 1.007825032230 O 1.275973531683 1.141865645974 0.012966854083 15.994914619570 C 4.100404430914 1.157925554630 -0.069490031550 12.000000000000 C 1.880883366134 0.027420723283 0.028040532871 12.000000000000 H 3.851283372739 -0.952811021273 0.074216563438 1.007825032230 O 1.334687064968 -1.118900482886 0.050920665348 15.994914619570 C 3.383442349714 0.033944846954 0.018559936946 12.000000000000 H 5.193560038878 1.145562059936 -0.086426265988 1.007825032230 Nuclear repulsion = 497.635919538993278 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421684 Total Blocks = 3105 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000248794249 0.000041193781 -0.000140522314 2 -0.000016887718 0.000263792573 0.000121081656 3 -0.000189736731 -0.000000889724 -0.000110070146 4 0.000428457611 -0.000002825123 0.000046162670 5 -0.000122014375 0.000338222108 -0.000066640949 6 0.000065692366 0.000467226029 -0.000159370362 7 -0.000318405049 -0.000490886494 0.000138490901 8 -0.000202833845 0.000403847169 0.000194955963 9 0.000075098740 0.000151923622 0.000049624547 10 -0.000032165745 -0.000385341953 -0.000090951858 11 0.000485732469 -0.000038407336 -0.000178792036 12 0.000031253623 -0.000186041010 0.000093083923 13 -0.000169657633 0.000581341773 -0.000211271494 14 -0.000717160601 -0.000043491747 0.000206084175 15 -0.000041253184 -0.000595369830 -0.000009342191 16 -0.000048466075 -0.000445452243 -0.000633531808 17 -0.000273685915 0.000023823664 0.000001351725 18 -0.000113336789 -0.000125710506 0.000386890833 19 0.000870108532 -0.000054897846 0.000477059523 20 0.000034047621 0.000029121929 -0.000065600484 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:45:10 2023 Module time: user time = 14.78 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 1971.35 seconds = 32.86 minutes system time = 11.71 seconds = 0.20 minutes total time = 1992 seconds = 33.20 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28115622 -3.86458096 -0.06680219 1.000000 1.007825 -7.16776130 -3.97846964 -0.64382296 1.000000 1.007825 -0.22503369 -2.18395096 -0.02523229 6.000000 12.000000 -7.92606205 -2.09054698 -0.28683859 6.000000 12.000000 -3.64205195 -0.09073856 0.04897036 1.000000 1.007825 -7.30577607 1.78049322 0.38655252 7.000000 14.003074 -2.45970016 2.11040512 0.16983439 1.000000 1.007825 -3.52429296 3.69993870 0.23056893 1.000000 1.007825 -0.37431606 2.18889621 0.11845531 6.000000 12.000000 -6.44801715 -0.07504484 0.06964442 7.000000 14.003074 -2.32727356 -2.20798283 -0.08948831 1.000000 1.007825 -9.98143724 -1.92164928 -0.24505303 1.000000 1.007825 6.78473231 4.01300163 -0.24597932 8.000000 15.994915 2.41124052 2.15781334 0.02450380 6.000000 12.000000 7.74864138 2.18816217 -0.13131713 6.000000 12.000000 3.55435444 0.05181766 0.05298893 1.000000 1.007825 7.27787081 -1.80055188 0.14024898 8.000000 15.994915 2.52219302 -2.11441547 0.09622611 6.000000 12.000000 6.39377940 0.06414646 0.03507320 1.000000 1.007825 9.81440609 2.16479855 -0.16332197 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.281156 -1.736313 Y(1) = -3.864581 -2.045048 Z(1) = -0.066802 -0.035350 X(2) = -7.167761 -3.793016 Y(2) = -3.978470 -2.105315 Z(2) = -0.643823 -0.340696 X(3) = -0.225034 -0.119083 Y(3) = -2.183951 -1.155697 Z(3) = -0.025232 -0.013352 X(4) = -7.926062 -4.194291 Y(4) = -2.090547 -1.106270 Z(4) = -0.286839 -0.151788 X(5) = -3.642052 -1.927291 Y(5) = -0.090739 -0.048017 Z(5) = 0.048970 0.025914 X(6) = -7.305776 -3.866050 Y(6) = 1.780493 0.942196 Z(6) = 0.386553 0.204555 X(7) = -2.459700 -1.301617 Y(7) = 2.110405 1.116778 Z(7) = 0.169834 0.089872 X(8) = -3.524293 -1.864976 Y(8) = 3.699939 1.957923 Z(8) = 0.230569 0.122012 X(9) = -0.374316 -0.198080 Y(9) = 2.188896 1.158314 Z(9) = 0.118455 0.062684 X(10) = -6.448017 -3.412144 Y(10) = -0.075045 -0.039712 Z(10) = 0.069644 0.036854 X(11) = -2.327274 -1.231540 Y(11) = -2.207983 -1.168414 Z(11) = -0.089488 -0.047355 X(12) = -9.981437 -5.281949 Y(12) = -1.921649 -1.016893 Z(12) = -0.245053 -0.129676 X(13) = 6.784732 3.590326 Y(13) = 4.013002 2.123589 Z(13) = -0.245979 -0.130167 X(14) = 2.411241 1.275974 Y(14) = 2.157813 1.141866 Z(14) = 0.024504 0.012967 X(15) = 7.748641 4.100404 Y(15) = 2.188162 1.157926 Z(15) = -0.131317 -0.069490 X(16) = 3.554354 1.880883 Y(16) = 0.051818 0.027421 Z(16) = 0.052989 0.028041 X(17) = 7.277871 3.851283 Y(17) = -1.800552 -0.952811 Z(17) = 0.140249 0.074217 X(18) = 2.522193 1.334687 Y(18) = -2.114415 -1.118900 Z(18) = 0.096226 0.050921 X(19) = 6.393779 3.383442 Y(19) = 0.064146 0.033945 Z(19) = 0.035073 0.018560 X(20) = 9.814406 5.193560 Y(20) = 2.164799 1.145562 Z(20) = -0.163322 -0.086426 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73631 -0.00205 0.00242 -1.73390 Y(1) -2.04505 -0.00034 -0.00322 -2.04827 Z(1) -0.03535 0.00116 0.02376 -0.01159 X(2) -3.79302 0.00014 -0.00532 -3.79833 Y(2) -2.10532 -0.00217 0.00765 -2.09766 Z(2) -0.34070 -0.00100 -0.00992 -0.35062 X(3) -0.11908 0.00156 0.00147 -0.11761 Y(3) -1.15570 0.00001 -0.00076 -1.15646 Z(3) -0.01335 0.00091 0.00361 -0.00974 X(4) -4.19429 -0.00353 -0.00418 -4.19847 Y(4) -1.10627 0.00002 0.00706 -1.09921 Z(4) -0.15179 -0.00038 -0.00212 -0.15390 X(5) -1.92729 0.00101 0.00054 -1.92675 Y(5) -0.04802 -0.00279 -0.00155 -0.04956 Z(5) 0.02591 0.00055 0.00230 0.02822 X(6) -3.86605 -0.00054 0.00531 -3.86074 Y(6) 0.94220 -0.00385 0.00363 0.94583 Z(6) 0.20455 0.00131 0.00889 0.21344 X(7) -1.30162 0.00262 0.00026 -1.30136 Y(7) 1.11678 0.00404 -0.00066 1.11611 Z(7) 0.08987 -0.00114 -0.00636 0.08351 X(8) -1.86498 0.00167 -0.00224 -1.86721 Y(8) 1.95792 -0.00333 -0.00249 1.95543 Z(8) 0.12201 -0.00161 -0.01569 0.10632 X(9) -0.19808 -0.00062 -0.00106 -0.19914 Y(9) 1.15831 -0.00125 -0.00076 1.15756 Z(9) 0.06268 -0.00041 -0.00325 0.05944 X(10) -3.41214 0.00027 0.00035 -3.41180 Y(10) -0.03971 0.00317 0.00294 -0.03678 Z(10) 0.03685 0.00075 0.00302 0.03988 X(11) -1.23154 -0.00400 0.00046 -1.23108 Y(11) -1.16841 0.00032 -0.00186 -1.17028 Z(11) -0.04736 0.00147 0.00820 -0.03916 X(12) -5.28195 -0.00026 -0.00398 -5.28593 Y(12) -1.01689 0.00153 0.01086 -1.00604 Z(12) -0.12968 -0.00077 0.00000 -0.12967 X(13) 3.59033 0.00140 -0.01106 3.57927 Y(13) 2.12359 -0.00479 0.00110 2.12469 Z(13) -0.13017 0.00174 0.01760 -0.11257 X(14) 1.27597 0.00591 0.00219 1.27816 Y(14) 1.14187 0.00036 -0.00321 1.13866 Z(14) 0.01297 -0.00170 0.00031 0.01328 X(15) 4.10040 0.00034 -0.00414 4.09626 Y(15) 1.15793 0.00491 0.00509 1.16302 Z(15) -0.06949 0.00008 0.00562 -0.06387 X(16) 1.88088 0.00040 0.00211 1.88300 Y(16) 0.02742 0.00367 -0.00271 0.02471 Z(16) 0.02804 0.00522 -0.00168 0.02636 X(17) 3.85128 0.00225 0.00577 3.85705 Y(17) -0.95281 -0.00020 0.00171 -0.95110 Z(17) 0.07422 -0.00001 -0.01713 0.05709 X(18) 1.33469 0.00093 0.00371 1.33839 Y(18) -1.11890 0.00104 -0.00384 -1.12274 Z(18) 0.05092 -0.00319 -0.00474 0.04618 X(19) 3.38344 -0.00717 0.00101 3.38446 Y(19) 0.03394 0.00045 0.00037 0.03431 Z(19) 0.01856 -0.00393 -0.00682 0.01174 X(20) 5.19356 -0.00028 -0.00426 5.18930 Y(20) 1.14556 -0.00024 0.01341 1.15897 Z(20) -0.08643 0.00054 0.00552 -0.08090 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 34 -494.63018590 -2.28e-05 8.70e-04 2.91e-04 o 4.49e-02 1.27e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7338966033 -2.0482686898 -0.0115930751 H -3.7983313069 -2.0976649868 -0.3506172176 H -0.1176129813 -1.1564562433 -0.0097392872 C -4.1984747389 -1.0992069970 -0.1539037885 C -1.9267542580 -0.0495621792 0.0282181275 H -3.8607419195 0.9458312746 0.2134433543 N -1.3013582773 1.1161139970 0.0835117876 H -1.8672144395 1.9554305645 0.1063227816 H -0.1991444917 1.1575588028 0.0594350595 C -3.4117958147 -0.0367757778 0.0398791705 N -1.2310757584 -1.1702776778 -0.0391566204 H -5.2859298935 -1.0060358578 -0.1296732432 H 3.5792665902 2.1246927428 -0.1125657788 O 1.2781645582 1.1386569081 0.0132806582 C 4.0962615768 1.1630186123 -0.0638682584 C 1.8829974282 0.0247128999 0.0263566655 H 3.8570533617 -0.9511023610 0.0570887087 O 1.3383930918 -1.1227384161 0.0461761060 C 3.3844563043 0.0343127306 0.0117394804 H 5.1893018840 1.1589683586 -0.0809046398 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.734175574064 -2.048393632044 -0.011398408148 H -3.798610277596 -2.097789929067 -0.350422550564 H -0.117891952087 -1.156581185551 -0.009544620221 C -4.198753709627 -1.099331939268 -0.153709121470 C -1.927033228717 -0.049687121419 0.028412794478 H -3.861020890264 0.945706332344 0.213638021285 N -1.301637248031 1.115989054744 0.083706454557 H -1.867493410220 1.955305622273 0.106517448601 H -0.199423462435 1.157433860586 0.059629726502 C -3.412074785397 -0.036900720094 0.040073837500 N -1.231354729152 -1.170402620099 -0.038961953410 H -5.286208864213 -1.006160800008 -0.129478576167 H 3.578987619480 2.124567800575 -0.112371111790 O 1.277885587436 1.138531965864 0.013475325149 C 4.095982606019 1.162893670085 -0.063673591373 C 1.882718457441 0.024587957614 0.026551332444 H 3.856774390919 -0.951227303226 0.057283375736 O 1.338114121065 -1.122863358321 0.046370773024 C 3.384177333596 0.034187788301 0.011934147408 H 5.189022913308 1.158843416302 -0.080709972821 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:45:10 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.734175574064 -2.048393632044 -0.011398408148 1.007825032230 H -3.798610277596 -2.097789929067 -0.350422550564 1.007825032230 H -0.117891952087 -1.156581185551 -0.009544620221 1.007825032230 C -4.198753709627 -1.099331939268 -0.153709121470 12.000000000000 C -1.927033228717 -0.049687121419 0.028412794478 12.000000000000 H -3.861020890264 0.945706332344 0.213638021285 1.007825032230 N -1.301637248031 1.115989054744 0.083706454557 14.003074004430 H -1.867493410220 1.955305622273 0.106517448601 1.007825032230 H -0.199423462435 1.157433860586 0.059629726502 1.007825032230 C -3.412074785397 -0.036900720094 0.040073837500 12.000000000000 N -1.231354729152 -1.170402620099 -0.038961953410 14.003074004430 H -5.286208864213 -1.006160800008 -0.129478576167 1.007825032230 H 3.578987619480 2.124567800575 -0.112371111790 1.007825032230 O 1.277885587436 1.138531965864 0.013475325149 15.994914619570 C 4.095982606019 1.162893670085 -0.063673591373 12.000000000000 C 1.882718457441 0.024587957614 0.026551332444 12.000000000000 H 3.856774390919 -0.951227303226 0.057283375736 1.007825032230 O 1.338114121065 -1.122863358321 0.046370773024 15.994914619570 C 3.384177333596 0.034187788301 0.011934147408 12.000000000000 H 5.189022913308 1.158843416302 -0.080709972821 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15029 B = 0.01656 C = 0.01494 [cm^-1] Rotational constants: A = 4505.61734 B = 496.58228 C = 447.80846 [MHz] Nuclear repulsion = 497.594452312783517 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421683 Total Blocks = 3106 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48658 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4404 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8742968493E-03. Reciprocal condition number of the overlap matrix is 3.5610878769E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62984285417122 -4.94630e+02 1.26893e-04 @DF-RKS iter 1: -494.63020793832749 -3.65084e-04 1.51699e-05 DIIS @DF-RKS iter 2: -494.63020736317924 5.75148e-07 1.95595e-05 DIIS @DF-RKS iter 3: -494.63021351467768 -6.15150e-06 7.04318e-06 DIIS @DF-RKS iter 4: -494.63021424800684 -7.33329e-07 2.33167e-06 DIIS @DF-RKS iter 5: -494.63021431895396 -7.09471e-08 1.00715e-06 DIIS @DF-RKS iter 6: -494.63021433335342 -1.43995e-08 4.06930e-07 DIIS @DF-RKS iter 7: -494.63021433599801 -2.64458e-09 8.83331e-08 DIIS @DF-RKS iter 8: -494.63021433610942 -1.11413e-10 3.53088e-08 DIIS @DF-RKS iter 9: -494.63021433612863 -1.92131e-11 1.23863e-08 DIIS @DF-RKS iter 10: -494.63021433612926 -6.25278e-13 4.05824e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999230758 ; deviation = -7.692e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078034 2A -19.076225 3A -14.355377 4A -14.350149 5A -10.308295 6A -10.263332 7A -10.240672 8A -10.238527 9A -10.170043 10A -10.165857 11A -1.021466 12A -0.986461 13A -0.933573 14A -0.886810 15A -0.816262 16A -0.748571 17A -0.675194 18A -0.613428 19A -0.597890 20A -0.558868 21A -0.544766 22A -0.503425 23A -0.489661 24A -0.479776 25A -0.448658 26A -0.433948 27A -0.428306 28A -0.415433 29A -0.401655 30A -0.385575 31A -0.379983 32A -0.345682 33A -0.311854 34A -0.275675 35A -0.249750 36A -0.241827 37A -0.240159 38A -0.233348 Virtual: 39A -0.072921 40A -0.004186 41A 0.032997 42A 0.042888 43A 0.056585 44A 0.075719 45A 0.108192 46A 0.125809 47A 0.130838 48A 0.136854 49A 0.142531 50A 0.169294 51A 0.214346 52A 0.223856 53A 0.246900 54A 0.276217 55A 0.300632 56A 0.327376 57A 0.332235 58A 0.348551 59A 0.370614 60A 0.388769 61A 0.411334 62A 0.430985 63A 0.444128 64A 0.457921 65A 0.478745 66A 0.481145 67A 0.489874 68A 0.498853 69A 0.511974 70A 0.513725 71A 0.526326 72A 0.545590 73A 0.548169 74A 0.571742 75A 0.599965 76A 0.610816 77A 0.611843 78A 0.633163 79A 0.644137 80A 0.656840 81A 0.671518 82A 0.686630 83A 0.713569 84A 0.720297 85A 0.737487 86A 0.745428 87A 0.762823 88A 0.781665 89A 0.790070 90A 0.838299 91A 0.866690 92A 0.889696 93A 0.920772 94A 0.929990 95A 0.936909 96A 0.948293 97A 0.972185 98A 0.976662 99A 0.987124 100A 1.009790 101A 1.020220 102A 1.022684 103A 1.044157 104A 1.058602 105A 1.077264 106A 1.080300 107A 1.105240 108A 1.114976 109A 1.163126 110A 1.181884 111A 1.225528 112A 1.256954 113A 1.292322 114A 1.328410 115A 1.336554 116A 1.354429 117A 1.425008 118A 1.427695 119A 1.435770 120A 1.450877 121A 1.469189 122A 1.481595 123A 1.484300 124A 1.517661 125A 1.522856 126A 1.529040 127A 1.548776 128A 1.577216 129A 1.584852 130A 1.610121 131A 1.629007 132A 1.639904 133A 1.656126 134A 1.659558 135A 1.673559 136A 1.677554 137A 1.697215 138A 1.711084 139A 1.724154 140A 1.735462 141A 1.765881 142A 1.840788 143A 1.856068 144A 1.880893 145A 1.886988 146A 1.897195 147A 1.931837 148A 1.955332 149A 1.966575 150A 1.976113 151A 2.038191 152A 2.052813 153A 2.065190 154A 2.106969 155A 2.126688 156A 2.136953 157A 2.155882 158A 2.183028 159A 2.196297 160A 2.236496 161A 2.263353 162A 2.272144 163A 2.311223 164A 2.335233 165A 2.383112 166A 2.396513 167A 2.412294 168A 2.439621 169A 2.443142 170A 2.481393 171A 2.603149 172A 2.641757 173A 2.667363 174A 2.695619 175A 2.699670 176A 2.732505 177A 2.783717 178A 2.834850 179A 2.857589 180A 2.928715 181A 2.976815 182A 3.065462 183A 3.186587 184A 3.203736 185A 3.241775 186A 3.395356 187A 3.397568 188A 3.517996 189A 3.650615 190A 3.690098 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63021433612926 => Energetics <= Nuclear Repulsion Energy = 497.5944523127835168 One-Electron Energy = -1659.5348065801247230 Two-Electron Energy = 721.7577446868302786 DFT Exchange-Correlation Energy = -54.4476047556182152 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6302143361291996 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 : 1.3110799 -3.9549807 -2.6439008 Dipole Y : -0.1628291 0.0768285 -0.0860006 Dipole Z : 0.2375401 -0.2406377 -0.0030976 Magnitude : 2.6453009 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:45:52 2023 Module time: user time = 41.70 seconds = 0.69 minutes system time = 0.20 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2013.19 seconds = 33.55 minutes system time = 11.91 seconds = 0.20 minutes total time = 2034 seconds = 33.90 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:45:52 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.734175574064 -2.048393632044 -0.011398408148 1.007825032230 H -3.798610277596 -2.097789929067 -0.350422550564 1.007825032230 H -0.117891952087 -1.156581185551 -0.009544620221 1.007825032230 C -4.198753709627 -1.099331939268 -0.153709121470 12.000000000000 C -1.927033228717 -0.049687121419 0.028412794478 12.000000000000 H -3.861020890264 0.945706332344 0.213638021285 1.007825032230 N -1.301637248031 1.115989054744 0.083706454557 14.003074004430 H -1.867493410220 1.955305622273 0.106517448601 1.007825032230 H -0.199423462435 1.157433860586 0.059629726502 1.007825032230 C -3.412074785397 -0.036900720094 0.040073837500 12.000000000000 N -1.231354729152 -1.170402620099 -0.038961953410 14.003074004430 H -5.286208864213 -1.006160800008 -0.129478576167 1.007825032230 H 3.578987619480 2.124567800575 -0.112371111790 1.007825032230 O 1.277885587436 1.138531965864 0.013475325149 15.994914619570 C 4.095982606019 1.162893670085 -0.063673591373 12.000000000000 C 1.882718457441 0.024587957614 0.026551332444 12.000000000000 H 3.856774390919 -0.951227303226 0.057283375736 1.007825032230 O 1.338114121065 -1.122863358321 0.046370773024 15.994914619570 C 3.384177333596 0.034187788301 0.011934147408 12.000000000000 H 5.189022913308 1.158843416302 -0.080709972821 1.007825032230 Nuclear repulsion = 497.594452312783517 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421683 Total Blocks = 3106 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000234182177 -0.000385167558 -0.000079808248 2 0.000271216106 0.000099056109 0.000045334333 3 -0.000084029185 0.000157215538 -0.000076934636 4 -0.000056680268 0.000151413369 0.000159419453 5 0.000018178563 0.000039041754 0.000149562345 6 0.000298057508 0.000193545133 -0.000231576128 7 -0.000150650746 0.000070341039 0.000089463735 8 -0.000330364711 -0.000047220581 0.000166869746 9 -0.000183377074 0.000049741944 0.000134428614 10 -0.000177000998 0.000145519873 -0.000228727158 11 0.000236481595 0.000253064763 -0.000342260733 12 -0.000112103370 -0.000093851956 0.000136413344 13 -0.000010318915 -0.000006065464 -0.000164365704 14 0.000055805548 -0.000283866800 -0.000105398075 15 0.000115804369 0.000176080307 -0.000077981225 16 -0.000050669122 0.000053365164 0.000195066420 17 -0.000095208602 -0.000165524063 0.000029862815 18 0.000382805398 -0.000449763428 0.000138462760 19 -0.000319409227 -0.000238869699 0.000090477391 20 -0.000054418992 0.000210848475 0.000016710113 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:46:07 2023 Module time: user time = 14.79 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2027.98 seconds = 33.80 minutes system time = 12.02 seconds = 0.20 minutes total time = 2049 seconds = 34.15 minutes ----------------------------------------- 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 1.000000 1.007825 -3.27711689 -3.87090296 -0.02153987 1.000000 1.007825 -7.17833308 -3.96424843 -0.66220265 1.000000 1.007825 -0.22278350 -2.18562168 -0.01803672 6.000000 12.000000 -7.93449458 -2.07743629 -0.29046814 6.000000 12.000000 -3.64156504 -0.09389505 0.05369240 1.000000 1.007825 -7.29627205 1.78712596 0.40371735 7.000000 14.003074 -2.45973791 2.10891367 0.15818227 1.000000 1.007825 -3.52905109 3.69499212 0.20128881 1.000000 1.007825 -0.37685573 2.18723300 0.11268385 6.000000 12.000000 -6.44788686 -0.06973225 0.07572858 7.000000 14.003074 -2.32692320 -2.21174041 -0.07362742 1.000000 1.007825 -9.98948700 -1.90136835 -0.24467905 1.000000 1.007825 6.76330641 4.01485128 -0.21235063 8.000000 15.994915 2.41485378 2.15151360 0.02546467 6.000000 12.000000 7.74028534 2.19755055 -0.12032565 6.000000 12.000000 3.55782226 0.04646451 0.05017475 1.000000 1.007825 7.28824733 -1.79755909 0.10824989 8.000000 15.994915 2.52866921 -2.12190422 0.08762806 6.000000 12.000000 6.39516832 0.06460556 0.02255227 1.000000 1.007825 9.80583216 2.18989668 -0.15251974 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.277117 -1.734176 Y(1) = -3.870903 -2.048394 Z(1) = -0.021540 -0.011398 X(2) = -7.178333 -3.798610 Y(2) = -3.964248 -2.097790 Z(2) = -0.662203 -0.350423 X(3) = -0.222784 -0.117892 Y(3) = -2.185622 -1.156581 Z(3) = -0.018037 -0.009545 X(4) = -7.934495 -4.198754 Y(4) = -2.077436 -1.099332 Z(4) = -0.290468 -0.153709 X(5) = -3.641565 -1.927033 Y(5) = -0.093895 -0.049687 Z(5) = 0.053692 0.028413 X(6) = -7.296272 -3.861021 Y(6) = 1.787126 0.945706 Z(6) = 0.403717 0.213638 X(7) = -2.459738 -1.301637 Y(7) = 2.108914 1.115989 Z(7) = 0.158182 0.083706 X(8) = -3.529051 -1.867493 Y(8) = 3.694992 1.955306 Z(8) = 0.201289 0.106517 X(9) = -0.376856 -0.199423 Y(9) = 2.187233 1.157434 Z(9) = 0.112684 0.059630 X(10) = -6.447887 -3.412075 Y(10) = -0.069732 -0.036901 Z(10) = 0.075729 0.040074 X(11) = -2.326923 -1.231355 Y(11) = -2.211740 -1.170403 Z(11) = -0.073627 -0.038962 X(12) = -9.989487 -5.286209 Y(12) = -1.901368 -1.006161 Z(12) = -0.244679 -0.129479 X(13) = 6.763306 3.578988 Y(13) = 4.014851 2.124568 Z(13) = -0.212351 -0.112371 X(14) = 2.414854 1.277886 Y(14) = 2.151514 1.138532 Z(14) = 0.025465 0.013475 X(15) = 7.740285 4.095983 Y(15) = 2.197551 1.162894 Z(15) = -0.120326 -0.063674 X(16) = 3.557822 1.882718 Y(16) = 0.046465 0.024588 Z(16) = 0.050175 0.026551 X(17) = 7.288247 3.856774 Y(17) = -1.797559 -0.951227 Z(17) = 0.108250 0.057283 X(18) = 2.528669 1.338114 Y(18) = -2.121904 -1.122863 Z(18) = 0.087628 0.046371 X(19) = 6.395168 3.384177 Y(19) = 0.064606 0.034188 Z(19) = 0.022552 0.011934 X(20) = 9.805832 5.189023 Y(20) = 2.189897 1.158843 Z(20) = -0.152520 -0.080710 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73418 -0.00193 -0.00065 -1.73483 Y(1) -2.04839 0.00317 -0.00118 -2.04958 Z(1) -0.01140 0.00066 0.01702 0.00562 X(2) -3.79861 -0.00223 -0.00641 -3.80502 Y(2) -2.09779 -0.00082 0.00405 -2.09374 Z(2) -0.35042 -0.00037 -0.00707 -0.35749 X(3) -0.11789 0.00069 0.00125 -0.11664 Y(3) -1.15658 -0.00130 -0.00143 -1.15801 Z(3) -0.00954 0.00063 0.00314 -0.00640 X(4) -4.19875 0.00047 -0.00288 -4.20163 Y(4) -1.09933 -0.00125 0.00432 -1.09501 Z(4) -0.15371 -0.00131 -0.00211 -0.15582 X(5) -1.92703 -0.00015 0.00045 -1.92658 Y(5) -0.04969 -0.00032 -0.00121 -0.05089 Z(5) 0.02841 -0.00123 0.00140 0.02982 X(6) -3.86102 -0.00246 0.00168 -3.85934 Y(6) 0.94571 -0.00159 0.00051 0.94622 Z(6) 0.21364 0.00191 0.00774 0.22138 X(7) -1.30164 0.00124 0.00074 -1.30089 Y(7) 1.11599 -0.00058 -0.00094 1.11505 Z(7) 0.08371 -0.00074 -0.00490 0.07880 X(8) -1.86749 0.00272 0.00004 -1.86746 Y(8) 1.95531 0.00039 -0.00144 1.95387 Z(8) 0.10652 -0.00137 -0.01161 0.09490 X(9) -0.19942 0.00151 0.00013 -0.19929 Y(9) 1.15743 -0.00041 -0.00113 1.15631 Z(9) 0.05963 -0.00111 -0.00282 0.05681 X(10) -3.41207 0.00146 0.00040 -3.41168 Y(10) -0.03690 -0.00120 0.00095 -0.03595 Z(10) 0.04007 0.00188 0.00336 0.04343 X(11) -1.23135 -0.00195 -0.00015 -1.23150 Y(11) -1.17040 -0.00208 -0.00193 -1.17233 Z(11) -0.03896 0.00282 0.00795 -0.03102 X(12) -5.28621 0.00092 -0.00230 -5.28851 Y(12) -1.00616 0.00077 0.00834 -0.99782 Z(12) -0.12948 -0.00112 -0.00070 -0.13018 X(13) 3.57899 0.00009 -0.00710 3.57189 Y(13) 2.12457 0.00005 0.00139 2.12595 Z(13) -0.11237 0.00135 0.01312 -0.09925 X(14) 1.27789 -0.00046 0.00110 1.27898 Y(14) 1.13853 0.00234 -0.00091 1.13762 Z(14) 0.01348 0.00087 0.00115 0.01463 X(15) 4.09598 -0.00095 -0.00226 4.09373 Y(15) 1.16289 -0.00145 0.00379 1.16668 Z(15) -0.06367 0.00064 0.00442 -0.05925 X(16) 1.88272 0.00042 0.00084 1.88356 Y(16) 0.02459 -0.00044 -0.00084 0.02374 Z(16) 0.02655 -0.00161 -0.00232 0.02423 X(17) 3.85677 0.00078 0.00498 3.86175 Y(17) -0.95123 0.00136 0.00186 -0.94937 Z(17) 0.05728 -0.00025 -0.01162 0.04566 X(18) 1.33811 -0.00315 0.00013 1.33824 Y(18) -1.12286 0.00371 -0.00061 -1.12348 Z(18) 0.04637 -0.00114 -0.00401 0.04236 X(19) 3.38418 0.00263 0.00119 3.38536 Y(19) 0.03419 0.00197 0.00074 0.03492 Z(19) 0.01193 -0.00075 -0.00494 0.00700 X(20) 5.18902 0.00045 -0.00222 5.18680 Y(20) 1.15884 -0.00174 0.00729 1.16614 Z(20) -0.08071 -0.00014 0.00387 -0.07684 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 35 -494.63021434 -2.84e-05 4.50e-04 1.84e-04 o 3.22e-02 9.09e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7348295403 -2.0495774650 0.0056238679 H -3.8050214810 -2.0937428840 -0.3574907024 H -0.1166375607 -1.1580113453 -0.0064008621 C -4.2016304807 -1.0950093471 -0.1558215611 C -1.9265806990 -0.0508944299 0.0298173576 H -3.8593410899 0.9462202723 0.2213766087 N -1.3008945704 1.1150496005 0.0788022198 H -1.8674576988 1.9538701122 0.0949040521 H -0.1992897490 1.1563066854 0.0568064622 C -3.4116797258 -0.0359475068 0.0434334931 N -1.2315045964 -1.1723335675 -0.0310167972 H -5.2885083533 -0.9978224011 -0.1301781821 H 3.5718850926 2.1259532252 -0.0992486794 O 1.2789840587 1.1376194709 0.0146285714 C 4.0937253353 1.1666839878 -0.0592520547 C 1.8835617481 0.0237438379 0.0242298236 H 3.8617520651 -0.9493703796 0.0456591892 O 1.3382447862 -1.1234754792 0.0423606752 C 3.3853629256 0.0349239959 0.0069975768 H 5.1868035819 1.1661365484 -0.0768351454 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.734760435968 -2.049907090925 0.005582833594 H -3.804952376593 -2.094072509894 -0.357531736645 H -0.116568456297 -1.158340971210 -0.006441896341 C -4.201561376348 -1.095338972935 -0.155862595401 C -1.926511594589 -0.051224055754 0.029776323325 H -3.859271985509 0.945890646372 0.221335574442 N -1.300825466025 1.114719974617 0.078761185477 H -1.867388594391 1.953540486278 0.094863017813 H -0.199220644632 1.155977059484 0.056765427901 C -3.411610621451 -0.036277132645 0.043392458844 N -1.231435492037 -1.172663193394 -0.031057831483 H -5.288439248964 -0.998152027023 -0.130219216387 H 3.571954196925 2.125623599277 -0.099289713727 O 1.279053163072 1.137289844996 0.014587537143 C 4.093794439698 1.166354361959 -0.059293088932 C 1.883630852421 0.023414212038 0.024188789341 H 3.861821169468 -0.949700005518 0.045618154897 O 1.338313890610 -1.123805105063 0.042319640952 C 3.385432030006 0.034594369998 0.006956542569 H 5.186872686269 1.165806922503 -0.076876179706 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:46:07 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.734760435968 -2.049907090925 0.005582833594 1.007825032230 H -3.804952376593 -2.094072509894 -0.357531736645 1.007825032230 H -0.116568456297 -1.158340971210 -0.006441896341 1.007825032230 C -4.201561376348 -1.095338972935 -0.155862595401 12.000000000000 C -1.926511594589 -0.051224055754 0.029776323325 12.000000000000 H -3.859271985509 0.945890646372 0.221335574442 1.007825032230 N -1.300825466025 1.114719974617 0.078761185477 14.003074004430 H -1.867388594391 1.953540486278 0.094863017813 1.007825032230 H -0.199220644632 1.155977059484 0.056765427901 1.007825032230 C -3.411610621451 -0.036277132645 0.043392458844 12.000000000000 N -1.231435492037 -1.172663193394 -0.031057831483 14.003074004430 H -5.288439248964 -0.998152027023 -0.130219216387 1.007825032230 H 3.571954196925 2.125623599277 -0.099289713727 1.007825032230 O 1.279053163072 1.137289844996 0.014587537143 15.994914619570 C 4.093794439698 1.166354361959 -0.059293088932 12.000000000000 C 1.883630852421 0.023414212038 0.024188789341 12.000000000000 H 3.861821169468 -0.949700005518 0.045618154897 1.007825032230 O 1.338313890610 -1.123805105063 0.042319640952 15.994914619570 C 3.385432030006 0.034594369998 0.006956542569 12.000000000000 H 5.186872686269 1.165806922503 -0.076876179706 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15031 B = 0.01656 C = 0.01493 [cm^-1] Rotational constants: A = 4506.23965 B = 496.49204 C = 447.72741 [MHz] Nuclear repulsion = 497.571298299915952 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421702 Total Blocks = 3101 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48658 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4349 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.376 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8797988184E-03. Reciprocal condition number of the overlap matrix is 3.5727059304E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62989767042177 -4.94630e+02 1.00100e-04 @DF-RKS iter 1: -494.63023359399273 -3.35924e-04 9.07192e-06 DIIS @DF-RKS iter 2: -494.63023473937244 -1.14538e-06 9.58622e-06 DIIS @DF-RKS iter 3: -494.63023601189440 -1.27252e-06 4.20246e-06 DIIS @DF-RKS iter 4: -494.63023629198574 -2.80091e-07 1.09175e-06 DIIS @DF-RKS iter 5: -494.63023630700155 -1.50158e-08 6.46591e-07 DIIS @DF-RKS iter 6: -494.63023631300246 -6.00090e-09 1.55720e-07 DIIS @DF-RKS iter 7: -494.63023631335125 -3.48791e-10 5.51644e-08 DIIS @DF-RKS iter 8: -494.63023631339092 -3.96767e-11 2.81932e-08 DIIS @DF-RKS iter 9: -494.63023631340269 -1.17666e-11 6.00738e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999231389 ; deviation = -7.686e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078168 2A -19.076218 3A -14.355347 4A -14.350159 5A -10.308276 6A -10.263428 7A -10.240594 8A -10.238420 9A -10.170035 10A -10.165966 11A -1.021574 12A -0.986419 13A -0.933642 14A -0.886796 15A -0.816196 16A -0.748555 17A -0.675120 18A -0.613391 19A -0.597782 20A -0.558712 21A -0.544737 22A -0.503422 23A -0.489781 24A -0.479766 25A -0.448775 26A -0.433967 27A -0.428152 28A -0.415273 29A -0.401546 30A -0.385619 31A -0.380053 32A -0.345745 33A -0.311827 34A -0.275684 35A -0.249754 36A -0.241831 37A -0.240282 38A -0.233418 Virtual: 39A -0.072829 40A -0.004234 41A 0.033022 42A 0.043143 43A 0.056309 44A 0.075914 45A 0.108170 46A 0.125899 47A 0.130762 48A 0.136948 49A 0.141977 50A 0.169221 51A 0.214378 52A 0.223889 53A 0.246801 54A 0.276150 55A 0.300486 56A 0.327433 57A 0.332067 58A 0.348225 59A 0.370396 60A 0.388550 61A 0.411480 62A 0.431109 63A 0.444020 64A 0.457822 65A 0.478516 66A 0.481076 67A 0.489876 68A 0.498930 69A 0.511944 70A 0.513902 71A 0.526522 72A 0.545727 73A 0.548336 74A 0.571724 75A 0.600049 76A 0.610675 77A 0.611884 78A 0.633111 79A 0.644218 80A 0.656825 81A 0.671632 82A 0.686646 83A 0.713519 84A 0.719729 85A 0.737407 86A 0.745284 87A 0.762003 88A 0.781558 89A 0.790166 90A 0.837120 91A 0.866189 92A 0.890839 93A 0.919908 94A 0.930924 95A 0.936836 96A 0.948092 97A 0.971280 98A 0.977151 99A 0.987498 100A 1.010078 101A 1.020438 102A 1.022862 103A 1.044676 104A 1.058588 105A 1.077091 106A 1.080084 107A 1.104971 108A 1.115671 109A 1.163195 110A 1.181469 111A 1.225768 112A 1.256738 113A 1.292173 114A 1.328774 115A 1.336818 116A 1.353824 117A 1.424538 118A 1.427812 119A 1.435856 120A 1.450755 121A 1.469261 122A 1.481678 123A 1.483442 124A 1.517760 125A 1.522840 126A 1.528870 127A 1.549221 128A 1.577541 129A 1.584345 130A 1.609989 131A 1.628909 132A 1.639691 133A 1.655708 134A 1.659356 135A 1.673333 136A 1.677918 137A 1.697432 138A 1.711007 139A 1.724067 140A 1.735831 141A 1.766003 142A 1.840570 143A 1.856150 144A 1.880944 145A 1.887297 146A 1.897064 147A 1.932000 148A 1.954174 149A 1.966613 150A 1.976202 151A 2.038849 152A 2.052689 153A 2.065472 154A 2.107075 155A 2.125795 156A 2.137198 157A 2.155854 158A 2.183242 159A 2.196442 160A 2.236720 161A 2.263279 162A 2.271417 163A 2.311006 164A 2.334551 165A 2.382415 166A 2.396558 167A 2.411872 168A 2.439276 169A 2.443056 170A 2.481611 171A 2.603155 172A 2.641452 173A 2.666937 174A 2.696398 175A 2.699436 176A 2.732499 177A 2.783906 178A 2.834949 179A 2.856918 180A 2.928965 181A 2.976876 182A 3.064691 183A 3.186791 184A 3.202968 185A 3.241113 186A 3.394889 187A 3.397954 188A 3.517582 189A 3.651284 190A 3.689849 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63023631340269 => Energetics <= Nuclear Repulsion Energy = 497.5712982999159522 One-Electron Energy = -1659.4888868761267986 Two-Electron Energy = 721.7347015942478947 DFT Exchange-Correlation Energy = -54.4473493314397317 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6302363134026905 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 : 1.3223762 -3.9642705 -2.6418942 Dipole Y : -0.1756523 0.0908546 -0.0847976 Dipole Z : 0.2301652 -0.2306642 -0.0004990 Magnitude : 2.6432548 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:46:47 2023 Module time: user time = 38.77 seconds = 0.65 minutes system time = 0.24 seconds = 0.00 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 2066.89 seconds = 34.45 minutes system time = 12.26 seconds = 0.20 minutes total time = 2089 seconds = 34.82 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:46:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.734760435968 -2.049907090925 0.005582833594 1.007825032230 H -3.804952376593 -2.094072509894 -0.357531736645 1.007825032230 H -0.116568456297 -1.158340971210 -0.006441896341 1.007825032230 C -4.201561376348 -1.095338972935 -0.155862595401 12.000000000000 C -1.926511594589 -0.051224055754 0.029776323325 12.000000000000 H -3.859271985509 0.945890646372 0.221335574442 1.007825032230 N -1.300825466025 1.114719974617 0.078761185477 14.003074004430 H -1.867388594391 1.953540486278 0.094863017813 1.007825032230 H -0.199220644632 1.155977059484 0.056765427901 1.007825032230 C -3.411610621451 -0.036277132645 0.043392458844 12.000000000000 N -1.231435492037 -1.172663193394 -0.031057831483 14.003074004430 H -5.288439248964 -0.998152027023 -0.130219216387 1.007825032230 H 3.571954196925 2.125623599277 -0.099289713727 1.007825032230 O 1.279053163072 1.137289844996 0.014587537143 15.994914619570 C 4.093794439698 1.166354361959 -0.059293088932 12.000000000000 C 1.883630852421 0.023414212038 0.024188789341 12.000000000000 H 3.861821169468 -0.949700005518 0.045618154897 1.007825032230 O 1.338313890610 -1.123805105063 0.042319640952 15.994914619570 C 3.385432030006 0.034594369998 0.006956542569 12.000000000000 H 5.186872686269 1.165806922503 -0.076876179706 1.007825032230 Nuclear repulsion = 497.571298299915952 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421702 Total Blocks = 3101 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000311884962 -0.000252129667 -0.000064304173 2 0.000190169249 0.000168163699 0.000123112307 3 0.000160363500 0.000164105066 -0.000083356358 4 -0.000303681358 0.000146413127 0.000042771649 5 0.000083071666 -0.000043772893 -0.000152141191 6 0.000235958024 -0.000010607300 -0.000279221518 7 0.000005013211 0.000284118275 0.000157008066 8 -0.000376947365 -0.000218395543 0.000161313508 9 -0.000288421126 -0.000022713540 0.000156915688 10 -0.000109162703 0.000343619611 -0.000033383464 11 -0.000038774432 0.000066588371 -0.000259007924 12 0.000029177885 -0.000052460613 0.000139575492 13 -0.000129196099 -0.000174384350 -0.000118273368 14 0.000174778288 -0.000406454979 -0.000124226150 15 0.000252797769 0.000612784884 -0.000051488895 16 -0.000137683506 0.000112442794 0.000291248389 17 0.000160737385 -0.000331327171 0.000104063381 18 0.000223142069 -0.000355302957 0.000128732816 19 -0.000459322453 -0.000234892163 -0.000109244491 20 -0.000001801687 0.000132216739 0.000011603202 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:47:02 2023 Module time: user time = 14.84 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2081.73 seconds = 34.70 minutes system time = 12.37 seconds = 0.21 minutes total time = 2104 seconds = 35.07 minutes ----------------------------------------- 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 1.000000 1.007825 -3.27822212 -3.87376298 0.01055003 1.000000 1.007825 -7.19031791 -3.95722353 -0.67563706 1.000000 1.007825 -0.22028246 -2.18894720 -0.01217342 6.000000 12.000000 -7.93980030 -2.06989067 -0.29453762 6.000000 12.000000 -3.64057929 -0.09679944 0.05626910 1.000000 1.007825 -7.29296710 1.78747427 0.41826362 7.000000 14.003074 -2.45820387 2.10651546 0.14883707 1.000000 1.007825 -3.52885301 3.69165649 0.17926512 1.000000 1.007825 -0.37647246 2.18448005 0.10727111 6.000000 12.000000 -6.44700972 -0.06855385 0.08199986 7.000000 14.003074 -2.32707582 -2.21601227 -0.05869080 1.000000 1.007825 -9.99370181 -1.88623396 -0.24607866 1.000000 1.007825 6.75001516 4.01684645 -0.18763037 8.000000 15.994915 2.41706018 2.14916633 0.02756645 6.000000 12.000000 7.73615030 2.20409031 -0.11204770 6.000000 12.000000 3.55954643 0.04424645 0.04571019 1.000000 1.007825 7.29778436 -1.79467291 0.08620582 8.000000 15.994915 2.52904672 -2.12368387 0.07997253 6.000000 12.000000 6.39753935 0.06537388 0.01314596 1.000000 1.007825 9.80176882 2.20305580 -0.14527493 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.278222 -1.734760 Y(1) = -3.873763 -2.049907 Z(1) = 0.010550 0.005583 X(2) = -7.190318 -3.804952 Y(2) = -3.957224 -2.094073 Z(2) = -0.675637 -0.357532 X(3) = -0.220282 -0.116568 Y(3) = -2.188947 -1.158341 Z(3) = -0.012173 -0.006442 X(4) = -7.939800 -4.201561 Y(4) = -2.069891 -1.095339 Z(4) = -0.294538 -0.155863 X(5) = -3.640579 -1.926512 Y(5) = -0.096799 -0.051224 Z(5) = 0.056269 0.029776 X(6) = -7.292967 -3.859272 Y(6) = 1.787474 0.945891 Z(6) = 0.418264 0.221336 X(7) = -2.458204 -1.300825 Y(7) = 2.106515 1.114720 Z(7) = 0.148837 0.078761 X(8) = -3.528853 -1.867389 Y(8) = 3.691656 1.953540 Z(8) = 0.179265 0.094863 X(9) = -0.376472 -0.199221 Y(9) = 2.184480 1.155977 Z(9) = 0.107271 0.056765 X(10) = -6.447010 -3.411611 Y(10) = -0.068554 -0.036277 Z(10) = 0.082000 0.043392 X(11) = -2.327076 -1.231435 Y(11) = -2.216012 -1.172663 Z(11) = -0.058691 -0.031058 X(12) = -9.993702 -5.288439 Y(12) = -1.886234 -0.998152 Z(12) = -0.246079 -0.130219 X(13) = 6.750015 3.571954 Y(13) = 4.016846 2.125624 Z(13) = -0.187630 -0.099290 X(14) = 2.417060 1.279053 Y(14) = 2.149166 1.137290 Z(14) = 0.027566 0.014588 X(15) = 7.736150 4.093794 Y(15) = 2.204090 1.166354 Z(15) = -0.112048 -0.059293 X(16) = 3.559546 1.883631 Y(16) = 0.044246 0.023414 Z(16) = 0.045710 0.024189 X(17) = 7.297784 3.861821 Y(17) = -1.794673 -0.949700 Z(17) = 0.086206 0.045618 X(18) = 2.529047 1.338314 Y(18) = -2.123684 -1.123805 Z(18) = 0.079973 0.042320 X(19) = 6.397539 3.385432 Y(19) = 0.065374 0.034594 Z(19) = 0.013146 0.006957 X(20) = 9.801769 5.186873 Y(20) = 2.203056 1.165807 Z(20) = -0.145275 -0.076876 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73476 -0.00257 -0.00421 -1.73897 Y(1) -2.04991 0.00208 -0.00184 -2.05175 Z(1) 0.00558 0.00053 0.03314 0.03873 X(2) -3.80495 -0.00157 -0.01289 -3.81784 Y(2) -2.09407 -0.00139 0.00465 -2.08943 Z(2) -0.35753 -0.00101 -0.01481 -0.37234 X(3) -0.11657 -0.00132 0.00137 -0.11519 Y(3) -1.15834 -0.00135 -0.00465 -1.16299 Z(3) -0.00644 0.00069 0.00667 0.00023 X(4) -4.20156 0.00250 -0.00423 -4.20579 Y(4) -1.09534 -0.00121 0.00585 -1.08949 Z(4) -0.15586 -0.00035 -0.00433 -0.16019 X(5) -1.92651 -0.00068 0.00138 -1.92513 Y(5) -0.05122 0.00036 -0.00309 -0.05431 Z(5) 0.02978 0.00125 0.00396 0.03374 X(6) -3.85927 -0.00194 0.00267 -3.85660 Y(6) 0.94589 0.00009 -0.00132 0.94457 Z(6) 0.22134 0.00230 0.01695 0.23828 X(7) -1.30083 -0.00004 0.00299 -1.29783 Y(7) 1.11472 -0.00234 -0.00321 1.11151 Z(7) 0.07876 -0.00129 -0.01054 0.06822 X(8) -1.86739 0.00311 0.00415 -1.86324 Y(8) 1.95354 0.00180 -0.00225 1.95129 Z(8) 0.09486 -0.00133 -0.02370 0.07116 X(9) -0.19922 0.00238 0.00310 -0.19612 Y(9) 1.15598 0.00019 -0.00301 1.15296 Z(9) 0.05677 -0.00129 -0.00680 0.04997 X(10) -3.41161 0.00090 0.00139 -3.41022 Y(10) -0.03628 -0.00283 -0.00026 -0.03654 Z(10) 0.04339 0.00028 0.00704 0.05043 X(11) -1.23144 0.00032 -0.00044 -1.23187 Y(11) -1.17266 -0.00055 -0.00493 -1.17760 Z(11) -0.03106 0.00213 0.01706 -0.01400 X(12) -5.28844 -0.00024 -0.00330 -5.29174 Y(12) -0.99815 0.00043 0.01550 -0.98265 Z(12) -0.13022 -0.00115 -0.00274 -0.13296 X(13) 3.57195 0.00106 -0.01132 3.56064 Y(13) 2.12562 0.00144 0.00233 2.12795 Z(13) -0.09929 0.00097 0.02596 -0.07333 X(14) 1.27905 -0.00144 0.00155 1.28061 Y(14) 1.13729 0.00335 0.00007 1.13736 Z(14) 0.01459 0.00102 0.00263 0.01721 X(15) 4.09379 -0.00208 -0.00472 4.08907 Y(15) 1.16635 -0.00505 0.00542 1.17178 Z(15) -0.05929 0.00042 0.00818 -0.05111 X(16) 1.88363 0.00113 0.00122 1.88485 Y(16) 0.02341 -0.00093 -0.00036 0.02305 Z(16) 0.02419 -0.00240 -0.00534 0.01885 X(17) 3.86182 -0.00132 0.00812 3.86995 Y(17) -0.94970 0.00273 0.00339 -0.94631 Z(17) 0.04562 -0.00086 -0.02285 0.02277 X(18) 1.33831 -0.00184 -0.00004 1.33828 Y(18) -1.12381 0.00293 0.00037 -1.12343 Z(18) 0.04232 -0.00106 -0.00959 0.03273 X(19) 3.38543 0.00378 0.00144 3.38687 Y(19) 0.03459 0.00194 0.00105 0.03565 Z(19) 0.00696 0.00090 -0.00868 -0.00172 X(20) 5.18687 0.00001 -0.00501 5.18186 Y(20) 1.16581 -0.00109 0.01131 1.17712 Z(20) -0.07688 -0.00010 0.00734 -0.06953 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 36 -494.63023631 -2.20e-05 6.13e-04 2.12e-04 o 6.26e-02 1.78e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7389696709 -2.0517465747 0.0387274656 H -3.8178386295 -2.0894274418 -0.3723398062 H -0.1151945895 -1.1629903397 0.0002253079 C -4.2057881613 -1.0894891187 -0.1601908137 C -1.9251271477 -0.0543104465 0.0337405562 H -3.8566021465 0.9445731045 0.2382813751 N -1.2978312217 1.1115117063 0.0682194379 H -1.8632424935 1.9512940919 0.0711628335 H -0.1961222008 1.1529634743 0.0499673200 C -3.4102174377 -0.0365379758 0.0504309102 N -1.2318735285 -1.1775970961 -0.0140026630 H -5.2917390034 -0.9826472976 -0.1329580427 H 3.5606353650 2.1279520155 -0.0733255055 O 1.2806056751 1.1373633235 0.0172130341 C 4.0890707390 1.1717789618 -0.0511112878 C 1.8848476488 0.0230534991 0.0188458465 H 3.8699450828 -0.9463071444 0.0227710943 O 1.3382777879 -1.1234308938 0.0327261074 C 3.3868696987 0.0356493053 -0.0017215888 H 5.1818633293 1.1771197549 -0.0695314928 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.738972361010 -2.051893743604 0.038663404739 H -3.817841319572 -2.089574610683 -0.372403867079 H -0.115197279660 -1.163137508529 0.000161247003 C -4.205790851434 -1.089636287526 -0.160254874596 C -1.925129837848 -0.054457615359 0.033676495314 H -3.856604836608 0.944425935666 0.238217314181 N -1.297833911829 1.111364537460 0.068155377028 H -1.863245183617 1.951146923047 0.071098772595 H -0.196124890899 1.152816305447 0.049903259119 C -3.410220127806 -0.036685144680 0.050366849290 N -1.231876218633 -1.177744264938 -0.014066723928 H -5.291741693496 -0.982794466447 -0.133022103551 H 3.560632674868 2.127804846648 -0.073389566417 O 1.280602984965 1.137216154643 0.017148973263 C 4.089068048885 1.171631792984 -0.051175348672 C 1.884844958696 0.022906330256 0.018781785592 H 3.869942392643 -0.946454313220 0.022707033432 O 1.338275097759 -1.123578062708 0.032662046479 C 3.386867008581 0.035502136486 -0.001785649688 H 5.181860639154 1.176972586046 -0.069595553673 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:47:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.738972361010 -2.051893743604 0.038663404739 1.007825032230 H -3.817841319572 -2.089574610683 -0.372403867079 1.007825032230 H -0.115197279660 -1.163137508529 0.000161247003 1.007825032230 C -4.205790851434 -1.089636287526 -0.160254874596 12.000000000000 C -1.925129837848 -0.054457615359 0.033676495314 12.000000000000 H -3.856604836608 0.944425935666 0.238217314181 1.007825032230 N -1.297833911829 1.111364537460 0.068155377028 14.003074004430 H -1.863245183617 1.951146923047 0.071098772595 1.007825032230 H -0.196124890899 1.152816305447 0.049903259119 1.007825032230 C -3.410220127806 -0.036685144680 0.050366849290 12.000000000000 N -1.231876218633 -1.177744264938 -0.014066723928 14.003074004430 H -5.291741693496 -0.982794466447 -0.133022103551 1.007825032230 H 3.560632674868 2.127804846648 -0.073389566417 1.007825032230 O 1.280602984965 1.137216154643 0.017148973263 15.994914619570 C 4.089068048885 1.171631792984 -0.051175348672 12.000000000000 C 1.884844958696 0.022906330256 0.018781785592 12.000000000000 H 3.869942392643 -0.946454313220 0.022707033432 1.007825032230 O 1.338275097759 -1.123578062708 0.032662046479 15.994914619570 C 3.386867008581 0.035502136486 -0.001785649688 12.000000000000 H 5.181860639154 1.176972586046 -0.069595553673 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15042 B = 0.01656 C = 0.01493 [cm^-1] Rotational constants: A = 4509.43160 B = 496.47091 C = 447.72911 [MHz] Nuclear repulsion = 497.576151057096752 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421693 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4349 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.8919083302E-03. Reciprocal condition number of the overlap matrix is 3.5982571788E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62922189577660 -4.94629e+02 1.99923e-04 @DF-RKS iter 1: -494.63026532781726 -1.04343e-03 1.70585e-05 DIIS @DF-RKS iter 2: -494.63027144516258 -6.11735e-06 1.56487e-05 DIIS @DF-RKS iter 3: -494.63027426825903 -2.82310e-06 8.26329e-06 DIIS @DF-RKS iter 4: -494.63027521561719 -9.47358e-07 2.63040e-06 DIIS @DF-RKS iter 5: -494.63027529266424 -7.70470e-08 1.49382e-06 DIIS @DF-RKS iter 6: -494.63027532359246 -3.09282e-08 3.22131e-07 DIIS @DF-RKS iter 7: -494.63027532530316 -1.71070e-09 9.67548e-08 DIIS @DF-RKS iter 8: -494.63027532543578 -1.32616e-10 4.32722e-08 DIIS @DF-RKS iter 9: -494.63027532546636 -3.05818e-11 1.06037e-08 DIIS @DF-RKS iter 10: -494.63027532546641 -5.68434e-14 5.44868e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999193071 ; deviation = -8.069e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078482 2A -19.076341 3A -14.355004 4A -14.350096 5A -10.308095 6A -10.263715 7A -10.240439 8A -10.238231 9A -10.169986 10A -10.166125 11A -1.021840 12A -0.986132 13A -0.933867 14A -0.886540 15A -0.815931 16A -0.748825 17A -0.674879 18A -0.613031 19A -0.597695 20A -0.558450 21A -0.544517 22A -0.503356 23A -0.489926 24A -0.479654 25A -0.449051 26A -0.434046 27A -0.427664 28A -0.415151 29A -0.401191 30A -0.385808 31A -0.380086 32A -0.345923 33A -0.311683 34A -0.275530 35A -0.249944 36A -0.241922 37A -0.240611 38A -0.233644 Virtual: 39A -0.072580 40A -0.004319 41A 0.033119 42A 0.043712 43A 0.055786 44A 0.076338 45A 0.108092 46A 0.126053 47A 0.130522 48A 0.136999 49A 0.140866 50A 0.169119 51A 0.214511 52A 0.223897 53A 0.246851 54A 0.276289 55A 0.300229 56A 0.327558 57A 0.331977 58A 0.347669 59A 0.369965 60A 0.388223 61A 0.411763 62A 0.431443 63A 0.443995 64A 0.457477 65A 0.478037 66A 0.481320 67A 0.489754 68A 0.498732 69A 0.511899 70A 0.514356 71A 0.526920 72A 0.546078 73A 0.548748 74A 0.571725 75A 0.600142 76A 0.610273 77A 0.611841 78A 0.632997 79A 0.644251 80A 0.656747 81A 0.671770 82A 0.686515 83A 0.713300 84A 0.718715 85A 0.737399 86A 0.745021 87A 0.760257 88A 0.781401 89A 0.790169 90A 0.834618 91A 0.865109 92A 0.893103 93A 0.918456 94A 0.932618 95A 0.936912 96A 0.947859 97A 0.969314 98A 0.977932 99A 0.988328 100A 1.010775 101A 1.020570 102A 1.023657 103A 1.045686 104A 1.058677 105A 1.076494 106A 1.079879 107A 1.104298 108A 1.117169 109A 1.163669 110A 1.180680 111A 1.226535 112A 1.256789 113A 1.291821 114A 1.329187 115A 1.337560 116A 1.351836 117A 1.423613 118A 1.428248 119A 1.436140 120A 1.450618 121A 1.469214 122A 1.481760 123A 1.483182 124A 1.517870 125A 1.522917 126A 1.528786 127A 1.549718 128A 1.578011 129A 1.583654 130A 1.610040 131A 1.628548 132A 1.639148 133A 1.654523 134A 1.659395 135A 1.672788 136A 1.678564 137A 1.698280 138A 1.711458 139A 1.724095 140A 1.736978 141A 1.766100 142A 1.840011 143A 1.856140 144A 1.880862 145A 1.888027 146A 1.896599 147A 1.933015 148A 1.952619 149A 1.966677 150A 1.975972 151A 2.039873 152A 2.053215 153A 2.066017 154A 2.107679 155A 2.123926 156A 2.136907 157A 2.155837 158A 2.183573 159A 2.196806 160A 2.236876 161A 2.262815 162A 2.270823 163A 2.309933 164A 2.333517 165A 2.380302 166A 2.396288 167A 2.412041 168A 2.437888 169A 2.443405 170A 2.481748 171A 2.603557 172A 2.641298 173A 2.665164 174A 2.697665 175A 2.699313 176A 2.732578 177A 2.784962 178A 2.835160 179A 2.855374 180A 2.929344 181A 2.976792 182A 3.063895 183A 3.187336 184A 3.200826 185A 3.239676 186A 3.394168 187A 3.398365 188A 3.517512 189A 3.653457 190A 3.690445 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63027532546641 => Energetics <= Nuclear Repulsion Energy = 497.5761510570967516 One-Electron Energy = -1659.5009814110330808 Two-Electron Energy = 721.7415214777729489 DFT Exchange-Correlation Energy = -54.4469664493029342 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6302753254663571 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 : 1.3490290 -3.9805246 -2.6314956 Dipole Y : -0.1967749 0.1121096 -0.0846652 Dipole Z : 0.2174151 -0.2133421 0.0040730 Magnitude : 2.6328604 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:47:44 2023 Module time: user time = 41.63 seconds = 0.69 minutes system time = 0.16 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2123.51 seconds = 35.39 minutes system time = 12.53 seconds = 0.21 minutes total time = 2146 seconds = 35.77 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:47:44 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.738972361010 -2.051893743604 0.038663404739 1.007825032230 H -3.817841319572 -2.089574610683 -0.372403867079 1.007825032230 H -0.115197279660 -1.163137508529 0.000161247003 1.007825032230 C -4.205790851434 -1.089636287526 -0.160254874596 12.000000000000 C -1.925129837848 -0.054457615359 0.033676495314 12.000000000000 H -3.856604836608 0.944425935666 0.238217314181 1.007825032230 N -1.297833911829 1.111364537460 0.068155377028 14.003074004430 H -1.863245183617 1.951146923047 0.071098772595 1.007825032230 H -0.196124890899 1.152816305447 0.049903259119 1.007825032230 C -3.410220127806 -0.036685144680 0.050366849290 12.000000000000 N -1.231876218633 -1.177744264938 -0.014066723928 14.003074004430 H -5.291741693496 -0.982794466447 -0.133022103551 1.007825032230 H 3.560632674868 2.127804846648 -0.073389566417 1.007825032230 O 1.280602984965 1.137216154643 0.017148973263 15.994914619570 C 4.089068048885 1.171631792984 -0.051175348672 12.000000000000 C 1.884844958696 0.022906330256 0.018781785592 12.000000000000 H 3.869942392643 -0.946454313220 0.022707033432 1.007825032230 O 1.338275097759 -1.123578062708 0.032662046479 15.994914619570 C 3.386867008581 0.035502136486 -0.001785649688 12.000000000000 H 5.181860639154 1.176972586046 -0.069595553673 1.007825032230 Nuclear repulsion = 497.576151057096752 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421693 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000169152160 0.000019427651 -0.000083056705 2 -0.000033170671 0.000075432125 0.000222019482 3 0.000591649513 0.000143197476 -0.000055174527 4 -0.000385474412 -0.000046764237 -0.000098384861 5 -0.000016912977 -0.000376520261 -0.000453776908 6 -0.000041617710 -0.000040961584 -0.000235926768 7 0.000282397895 0.000340800248 0.000194214062 8 -0.000307508094 -0.000165353747 0.000139820049 9 -0.000332916469 0.000051038018 0.000160572376 10 0.000147723557 0.000390848132 0.000146212143 11 -0.000175098827 -0.000135704929 -0.000145975703 12 0.000083190803 0.000171163501 0.000106040974 13 -0.000270995933 -0.000246496095 0.000027934753 14 -0.000037276407 -0.000221835341 -0.000068082106 15 0.000067393850 0.000437525599 -0.000155808401 16 0.000006681086 0.000027120901 0.000169416495 17 0.000653349806 -0.000455817189 0.000167560266 18 0.000076094265 0.000003415230 0.000151423746 19 -0.000333310737 -0.000088047674 -0.000178083579 20 -0.000174729226 0.000042498008 0.000022786367 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:47:59 2023 Module time: user time = 14.81 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2138.33 seconds = 35.64 minutes system time = 12.63 seconds = 0.21 minutes total time = 2161 seconds = 36.02 minutes ----------------------------------------- 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 1.000000 1.007825 -3.28618150 -3.87751721 0.07306325 1.000000 1.007825 -7.21467448 -3.94872373 -0.70374132 1.000000 1.007825 -0.21769131 -2.19801134 0.00030471 6.000000 12.000000 -7.94779285 -2.05911416 -0.30283782 6.000000 12.000000 -3.63796815 -0.10290998 0.06363935 1.000000 1.007825 -7.28792692 1.78470636 0.45016548 7.000000 14.003074 -2.45255065 2.10017460 0.12879500 1.000000 1.007825 -3.52102310 3.68713332 0.13435721 1.000000 1.007825 -0.37062233 2.17850709 0.09430349 6.000000 12.000000 -6.44438207 -0.06932488 0.09517955 7.000000 14.003074 -2.32790867 -2.22561411 -0.02658226 1.000000 1.007825 -9.99994253 -1.85721238 -0.25137534 1.000000 1.007825 6.72862059 4.02096841 -0.13868618 8.000000 15.994915 2.41998892 2.14902708 0.03240686 6.000000 12.000000 7.72721872 2.21406321 -0.09670739 6.000000 12.000000 3.56184076 0.04328669 0.03549243 1.000000 1.007825 7.31313124 -1.78853944 0.04291007 8.000000 15.994915 2.52897342 -2.12325482 0.06172232 6.000000 12.000000 6.40025107 0.06708931 -0.00337439 1.000000 1.007825 9.79229743 2.22415584 -0.13151654 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.286182 -1.738972 Y(1) = -3.877517 -2.051894 Z(1) = 0.073063 0.038663 X(2) = -7.214674 -3.817841 Y(2) = -3.948724 -2.089575 Z(2) = -0.703741 -0.372404 X(3) = -0.217691 -0.115197 Y(3) = -2.198011 -1.163138 Z(3) = 0.000305 0.000161 X(4) = -7.947793 -4.205791 Y(4) = -2.059114 -1.089636 Z(4) = -0.302838 -0.160255 X(5) = -3.637968 -1.925130 Y(5) = -0.102910 -0.054458 Z(5) = 0.063639 0.033676 X(6) = -7.287927 -3.856605 Y(6) = 1.784706 0.944426 Z(6) = 0.450165 0.238217 X(7) = -2.452551 -1.297834 Y(7) = 2.100175 1.111365 Z(7) = 0.128795 0.068155 X(8) = -3.521023 -1.863245 Y(8) = 3.687133 1.951147 Z(8) = 0.134357 0.071099 X(9) = -0.370622 -0.196125 Y(9) = 2.178507 1.152816 Z(9) = 0.094303 0.049903 X(10) = -6.444382 -3.410220 Y(10) = -0.069325 -0.036685 Z(10) = 0.095180 0.050367 X(11) = -2.327909 -1.231876 Y(11) = -2.225614 -1.177744 Z(11) = -0.026582 -0.014067 X(12) = -9.999943 -5.291742 Y(12) = -1.857212 -0.982794 Z(12) = -0.251375 -0.133022 X(13) = 6.728621 3.560633 Y(13) = 4.020968 2.127805 Z(13) = -0.138686 -0.073390 X(14) = 2.419989 1.280603 Y(14) = 2.149027 1.137216 Z(14) = 0.032407 0.017149 X(15) = 7.727219 4.089068 Y(15) = 2.214063 1.171632 Z(15) = -0.096707 -0.051175 X(16) = 3.561841 1.884845 Y(16) = 0.043287 0.022906 Z(16) = 0.035492 0.018782 X(17) = 7.313131 3.869942 Y(17) = -1.788539 -0.946454 Z(17) = 0.042910 0.022707 X(18) = 2.528973 1.338275 Y(18) = -2.123255 -1.123578 Z(18) = 0.061722 0.032662 X(19) = 6.400251 3.386867 Y(19) = 0.067089 0.035502 Z(19) = -0.003374 -0.001786 X(20) = 9.792297 5.181861 Y(20) = 2.224156 1.176973 Z(20) = -0.131517 -0.069596 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.73897 -0.00139 -0.00487 -1.74384 Y(1) -2.05189 -0.00016 -0.00127 -2.05317 Z(1) 0.03866 0.00068 0.02891 0.06757 X(2) -3.81784 0.00027 -0.00962 -3.82746 Y(2) -2.08957 -0.00062 0.00322 -2.08636 Z(2) -0.37240 -0.00183 -0.01417 -0.38657 X(3) -0.11520 -0.00487 -0.00234 -0.11754 Y(3) -1.16314 -0.00118 -0.00523 -1.16837 Z(3) 0.00016 0.00045 0.00594 0.00610 X(4) -4.20579 0.00318 -0.00241 -4.20820 Y(4) -1.08964 0.00039 0.00390 -1.08573 Z(4) -0.16025 0.00081 -0.00371 -0.16397 X(5) -1.92513 0.00014 0.00125 -1.92388 Y(5) -0.05446 0.00310 -0.00196 -0.05642 Z(5) 0.03368 0.00374 0.00483 0.03850 X(6) -3.85660 0.00034 0.00291 -3.85369 Y(6) 0.94443 0.00034 -0.00208 0.94235 Z(6) 0.23822 0.00194 0.01599 0.25421 X(7) -1.29783 -0.00233 0.00358 -1.29426 Y(7) 1.11136 -0.00281 -0.00286 1.10850 Z(7) 0.06816 -0.00160 -0.01006 0.05809 X(8) -1.86325 0.00253 0.00609 -1.85715 Y(8) 1.95115 0.00136 -0.00097 1.95018 Z(8) 0.07110 -0.00115 -0.02149 0.04961 X(9) -0.19612 0.00274 0.00516 -0.19097 Y(9) 1.15282 -0.00042 -0.00377 1.14905 Z(9) 0.04990 -0.00132 -0.00723 0.04268 X(10) -3.41022 -0.00122 0.00158 -3.40864 Y(10) -0.03669 -0.00322 -0.00105 -0.03773 Z(10) 0.05037 -0.00120 0.00641 0.05678 X(11) -1.23188 0.00144 -0.00142 -1.23329 Y(11) -1.17774 0.00112 -0.00421 -1.18195 Z(11) -0.01407 0.00120 0.01606 0.00200 X(12) -5.29174 -0.00069 -0.00193 -5.29367 Y(12) -0.98279 -0.00141 0.01121 -0.97159 Z(12) -0.13302 -0.00087 -0.00334 -0.13636 X(13) 3.56063 0.00223 -0.00860 3.55204 Y(13) 2.12780 0.00203 0.00241 2.13022 Z(13) -0.07339 -0.00023 0.02217 -0.05122 X(14) 1.28060 0.00031 0.00163 1.28223 Y(14) 1.13722 0.00183 0.00082 1.13803 Z(14) 0.01715 0.00056 0.00237 0.01952 X(15) 4.08907 -0.00056 -0.00358 4.08549 Y(15) 1.17163 -0.00360 0.00448 1.17611 Z(15) -0.05118 0.00128 0.00799 -0.04319 X(16) 1.88484 -0.00006 0.00047 1.88532 Y(16) 0.02291 -0.00022 -0.00028 0.02263 Z(16) 0.01878 -0.00140 -0.00509 0.01369 X(17) 3.86994 -0.00538 0.00278 3.87272 Y(17) -0.94645 0.00376 0.00304 -0.94341 Z(17) 0.02271 -0.00138 -0.02051 0.00220 X(18) 1.33828 -0.00063 -0.00103 1.33724 Y(18) -1.12358 -0.00003 0.00069 -1.12289 Z(18) 0.03266 -0.00125 -0.00969 0.02298 X(19) 3.38687 0.00275 0.00039 3.38726 Y(19) 0.03550 0.00073 0.00172 0.03722 Z(19) -0.00179 0.00147 -0.00691 -0.00869 X(20) 5.18186 0.00144 -0.00353 5.17833 Y(20) 1.17697 -0.00035 0.00874 1.18571 Z(20) -0.06960 -0.00019 0.00594 -0.06365 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 37 -494.63027533 -3.90e-05 6.53e-04 2.30e-04 o 5.46e-02 1.57e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7438447156 -2.0531662437 0.0675700868 H -3.8274601859 -2.0863587771 -0.3865745887 H -0.1175402677 -1.1683686292 0.0061046046 C -4.2082008764 -1.0857323341 -0.1639692026 C -1.9238769659 -0.0564217459 0.0385041972 H -3.8536905236 0.9423454435 0.2542086205 N -1.2942566745 1.1085008139 0.0580935845 H -1.8571505677 1.9501775387 0.0496071668 H -0.1909686306 1.1490503279 0.0426761504 C -3.4086424780 -0.0377335054 0.0567791471 N -1.2332930598 -1.1819536983 0.0019960423 H -5.2936740539 -0.9715876820 -0.1363623876 H 3.5520361235 2.1302180552 -0.0512236345 O 1.2822299708 1.1380327024 0.0195184313 C 4.0854886313 1.1761118524 -0.0431857910 C 1.8853170976 0.0226271439 0.0136885490 H 3.8727238033 -0.9434140040 0.0022003266 O 1.3372411296 -1.1228915450 0.0229751668 C 3.3872562315 0.0372245306 -0.0086926030 H 5.1783342521 1.1857147191 -0.0636535259 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.743831446019 -2.053322434776 0.067418901969 H -3.827446916293 -2.086514968147 -0.386725773522 H -0.117526998149 -1.168524820279 0.005953419834 C -4.208187606806 -1.085888525109 -0.164120387356 C -1.923863696294 -0.056577936968 0.038353012389 H -3.853677254061 0.942189252452 0.254057435728 N -1.294243404927 1.108344622842 0.057942399687 H -1.857137298069 1.950021347614 0.049455982015 H -0.190955360979 1.148894136819 0.042524965569 C -3.408629208466 -0.037889696437 0.056627962272 N -1.233279790267 -1.182109889370 0.001844857498 H -5.293660784308 -0.971743873059 -0.136513572409 H 3.552049393040 2.130061864111 -0.051374819315 O 1.282243240394 1.137876511392 0.019367246508 C 4.085501900917 1.175955661339 -0.043336975778 C 1.885330367148 0.022470952821 0.013537364260 H 3.872737072869 -0.943570195083 0.002049141843 O 1.337254399197 -1.123047736071 0.022823981999 C 3.387269501069 0.037068339508 -0.008843787798 H 5.178347521644 1.185558528047 -0.063804710721 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:47:59 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.743831446019 -2.053322434776 0.067418901969 1.007825032230 H -3.827446916293 -2.086514968147 -0.386725773522 1.007825032230 H -0.117526998149 -1.168524820279 0.005953419834 1.007825032230 C -4.208187606806 -1.085888525109 -0.164120387356 12.000000000000 C -1.923863696294 -0.056577936968 0.038353012389 12.000000000000 H -3.853677254061 0.942189252452 0.254057435728 1.007825032230 N -1.294243404927 1.108344622842 0.057942399687 14.003074004430 H -1.857137298069 1.950021347614 0.049455982015 1.007825032230 H -0.190955360979 1.148894136819 0.042524965569 1.007825032230 C -3.408629208466 -0.037889696437 0.056627962272 12.000000000000 N -1.233279790267 -1.182109889370 0.001844857498 14.003074004430 H -5.293660784308 -0.971743873059 -0.136513572409 1.007825032230 H 3.552049393040 2.130061864111 -0.051374819315 1.007825032230 O 1.282243240394 1.137876511392 0.019367246508 15.994914619570 C 4.085501900917 1.175955661339 -0.043336975778 12.000000000000 C 1.885330367148 0.022470952821 0.013537364260 12.000000000000 H 3.872737072869 -0.943570195083 0.002049141843 1.007825032230 O 1.337254399197 -1.123047736071 0.022823981999 15.994914619570 C 3.387269501069 0.037068339508 -0.008843787798 12.000000000000 H 5.178347521644 1.185558528047 -0.063804710721 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15051 B = 0.01656 C = 0.01494 [cm^-1] Rotational constants: A = 4512.23047 B = 496.54663 C = 447.82446 [MHz] Nuclear repulsion = 497.607188457378129 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421694 Total Blocks = 3089 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4404 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9013727665E-03. Reciprocal condition number of the overlap matrix is 3.6178167193E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62965098472642 -4.94630e+02 1.84192e-04 @DF-RKS iter 1: -494.63029492111986 -6.43936e-04 1.84202e-05 DIIS @DF-RKS iter 2: -494.63029184338831 3.07773e-06 2.79207e-05 DIIS @DF-RKS iter 3: -494.63030441055508 -1.25672e-05 5.94840e-06 DIIS @DF-RKS iter 4: -494.63030495127299 -5.40718e-07 2.21170e-06 DIIS @DF-RKS iter 5: -494.63030500414965 -5.28767e-08 1.42542e-06 DIIS @DF-RKS iter 6: -494.63030503457281 -3.04232e-08 3.56034e-07 DIIS @DF-RKS iter 7: -494.63030503632422 -1.75140e-09 1.31666e-07 DIIS @DF-RKS iter 8: -494.63030503658842 -2.64208e-10 3.47125e-08 DIIS @DF-RKS iter 9: -494.63030503661054 -2.21121e-11 1.31726e-08 DIIS @DF-RKS iter 10: -494.63030503661435 -3.80851e-12 4.85141e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999139302 ; deviation = -8.607e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078590 2A -19.076444 3A -14.354701 4A -14.350176 5A -10.307993 6A -10.263847 7A -10.240330 8A -10.238165 9A -10.170021 10A -10.166133 11A -1.021942 12A -0.985956 13A -0.933983 14A -0.886392 15A -0.815764 16A -0.748975 17A -0.674792 18A -0.612802 19A -0.597664 20A -0.558436 21A -0.544306 22A -0.503240 23A -0.490096 24A -0.479596 25A -0.449196 26A -0.434175 27A -0.427288 28A -0.415120 29A -0.400865 30A -0.385898 31A -0.380050 32A -0.345971 33A -0.311625 34A -0.275462 35A -0.250046 36A -0.241915 37A -0.240808 38A -0.233758 Virtual: 39A -0.072427 40A -0.004393 41A 0.033218 42A 0.044160 43A 0.055230 44A 0.076697 45A 0.108110 46A 0.126092 47A 0.130420 48A 0.137016 49A 0.139831 50A 0.169067 51A 0.214725 52A 0.223898 53A 0.246962 54A 0.276537 55A 0.300155 56A 0.327741 57A 0.331888 58A 0.346956 59A 0.369513 60A 0.388124 61A 0.411903 62A 0.431709 63A 0.444017 64A 0.457284 65A 0.477858 66A 0.481577 67A 0.489683 68A 0.498365 69A 0.511863 70A 0.514731 71A 0.527057 72A 0.546262 73A 0.549126 74A 0.571764 75A 0.600353 76A 0.610092 77A 0.611966 78A 0.632811 79A 0.644117 80A 0.656702 81A 0.671799 82A 0.686243 83A 0.713069 84A 0.717857 85A 0.737488 86A 0.744703 87A 0.758761 88A 0.781260 89A 0.790037 90A 0.832590 91A 0.864039 92A 0.895123 93A 0.917298 94A 0.933598 95A 0.937308 96A 0.947857 97A 0.967418 98A 0.978362 99A 0.989245 100A 1.011285 101A 1.020377 102A 1.024379 103A 1.046708 104A 1.058777 105A 1.075875 106A 1.080111 107A 1.103604 108A 1.118606 109A 1.164256 110A 1.180015 111A 1.227289 112A 1.256985 113A 1.291600 114A 1.329124 115A 1.337400 116A 1.349664 117A 1.422953 118A 1.428854 119A 1.436433 120A 1.450559 121A 1.469436 122A 1.481381 123A 1.483212 124A 1.518128 125A 1.523029 126A 1.528967 127A 1.550314 128A 1.578398 129A 1.583967 130A 1.609946 131A 1.628041 132A 1.638787 133A 1.653169 134A 1.659474 135A 1.672279 136A 1.678900 137A 1.698373 138A 1.711485 139A 1.724177 140A 1.737899 141A 1.766345 142A 1.839556 143A 1.856103 144A 1.880712 145A 1.889042 146A 1.896109 147A 1.934191 148A 1.951786 149A 1.966593 150A 1.975409 151A 2.040864 152A 2.054193 153A 2.066488 154A 2.108481 155A 2.122343 156A 2.136139 157A 2.156265 158A 2.183926 159A 2.196696 160A 2.237151 161A 2.262164 162A 2.269829 163A 2.309293 164A 2.332718 165A 2.378160 166A 2.395457 167A 2.413204 168A 2.436962 169A 2.444156 170A 2.481343 171A 2.603951 172A 2.641163 173A 2.663397 174A 2.697889 175A 2.699363 176A 2.732570 177A 2.785833 178A 2.836073 179A 2.855189 180A 2.929460 181A 2.976595 182A 3.063178 183A 3.187331 184A 3.198900 185A 3.239331 186A 3.394138 187A 3.398297 188A 3.518043 189A 3.654699 190A 3.690830 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63030503661435 => Energetics <= Nuclear Repulsion Energy = 497.6071884573781290 One-Electron Energy = -1659.5650683627445687 Two-Electron Energy = 721.7743059771067919 DFT Exchange-Correlation Energy = -54.4467311083545127 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6303050366142884 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 : 1.3680061 -3.9934746 -2.6254685 Dipole Y : -0.2111747 0.1250147 -0.0861600 Dipole Z : 0.2103579 -0.2033634 0.0069945 Magnitude : 2.6268912 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:48:40 2023 Module time: user time = 41.63 seconds = 0.69 minutes system time = 0.12 seconds = 0.00 minutes total time = 41 seconds = 0.68 minutes Total time: user time = 2180.11 seconds = 36.34 minutes system time = 12.75 seconds = 0.21 minutes total time = 2202 seconds = 36.70 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:48:40 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.743831446019 -2.053322434776 0.067418901969 1.007825032230 H -3.827446916293 -2.086514968147 -0.386725773522 1.007825032230 H -0.117526998149 -1.168524820279 0.005953419834 1.007825032230 C -4.208187606806 -1.085888525109 -0.164120387356 12.000000000000 C -1.923863696294 -0.056577936968 0.038353012389 12.000000000000 H -3.853677254061 0.942189252452 0.254057435728 1.007825032230 N -1.294243404927 1.108344622842 0.057942399687 14.003074004430 H -1.857137298069 1.950021347614 0.049455982015 1.007825032230 H -0.190955360979 1.148894136819 0.042524965569 1.007825032230 C -3.408629208466 -0.037889696437 0.056627962272 12.000000000000 N -1.233279790267 -1.182109889370 0.001844857498 14.003074004430 H -5.293660784308 -0.971743873059 -0.136513572409 1.007825032230 H 3.552049393040 2.130061864111 -0.051374819315 1.007825032230 O 1.282243240394 1.137876511392 0.019367246508 15.994914619570 C 4.085501900917 1.175955661339 -0.043336975778 12.000000000000 C 1.885330367148 0.022470952821 0.013537364260 12.000000000000 H 3.872737072869 -0.943570195083 0.002049141843 1.007825032230 O 1.337254399197 -1.123047736071 0.022823981999 15.994914619570 C 3.387269501069 0.037068339508 -0.008843787798 12.000000000000 H 5.178347521644 1.185558528047 -0.063804710721 1.007825032230 Nuclear repulsion = 497.607188457378129 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421694 Total Blocks = 3089 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000039468731 0.000152715553 -0.000149270403 2 -0.000238269283 -0.000133688624 0.000223913574 3 0.000659827785 0.000044972915 -0.000020534798 4 -0.000203396268 -0.000048038901 -0.000032222635 5 -0.000151137822 -0.000449222819 -0.000278999508 6 -0.000141966335 0.000007420836 -0.000150596903 7 0.000315895473 0.000369260554 0.000127476025 8 -0.000192350510 0.000066515936 0.000102461500 9 -0.000265372209 0.000064405517 0.000105315978 10 0.000412228228 -0.000002178487 0.000033654733 11 -0.000027463333 -0.000139513239 -0.000111203472 12 -0.000042550126 0.000325402231 0.000033761840 13 -0.000554322988 -0.000035083065 0.000068879447 14 0.000142665062 -0.000002782228 0.000016878629 15 -0.000036626177 0.000077637701 -0.000080344342 16 0.000207092037 -0.000269885402 -0.000040811945 17 0.000571940574 -0.000243420942 0.000146041063 18 -0.000388412599 0.000084282135 0.000184401268 19 -0.000066660946 0.000051557910 -0.000105386144 20 -0.000084574252 0.000000857711 -0.000047702130 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:48:55 2023 Module time: user time = 14.76 seconds = 0.25 minutes system time = 0.13 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2194.87 seconds = 36.58 minutes system time = 12.88 seconds = 0.21 minutes total time = 2217 seconds = 36.95 minutes ----------------------------------------- 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 1.000000 1.007825 -3.29536384 -3.88021705 0.12740326 1.000000 1.007825 -7.23282643 -3.94294185 -0.73080580 1.000000 1.007825 -0.22209384 -2.20819188 0.01125033 6.000000 12.000000 -7.95232206 -2.05203192 -0.31014258 6.000000 12.000000 -3.63557549 -0.10691681 0.07247669 1.000000 1.007825 -7.28239459 1.78047965 0.48009897 7.000000 14.003074 -2.44576557 2.09446779 0.10949527 1.000000 1.007825 -3.50948087 3.68500629 0.09345826 1.000000 1.007825 -0.36085333 2.17109527 0.08036054 6.000000 12.000000 -6.44137567 -0.07160115 0.10701134 7.000000 14.003074 -2.33056104 -2.23386394 0.00348628 1.000000 1.007825 -10.00356908 -1.83632978 -0.25797326 1.000000 1.007825 6.71240054 4.02523355 -0.09708434 8.000000 15.994915 2.42308855 2.15027497 0.03659879 6.000000 12.000000 7.72047968 2.22223414 -0.08189502 6.000000 12.000000 3.56275805 0.04246395 0.02558191 1.000000 1.007825 7.31841242 -1.78308925 0.00387232 8.000000 15.994915 2.52704457 -2.12225265 0.04313108 6.000000 12.000000 6.40101167 0.07004901 -0.01671234 1.000000 1.007825 9.78565860 2.24038092 -0.12057343 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.295364 -1.743831 Y(1) = -3.880217 -2.053322 Z(1) = 0.127403 0.067419 X(2) = -7.232826 -3.827447 Y(2) = -3.942942 -2.086515 Z(2) = -0.730806 -0.386726 X(3) = -0.222094 -0.117527 Y(3) = -2.208192 -1.168525 Z(3) = 0.011250 0.005953 X(4) = -7.952322 -4.208188 Y(4) = -2.052032 -1.085889 Z(4) = -0.310143 -0.164120 X(5) = -3.635575 -1.923864 Y(5) = -0.106917 -0.056578 Z(5) = 0.072477 0.038353 X(6) = -7.282395 -3.853677 Y(6) = 1.780480 0.942189 Z(6) = 0.480099 0.254057 X(7) = -2.445766 -1.294243 Y(7) = 2.094468 1.108345 Z(7) = 0.109495 0.057942 X(8) = -3.509481 -1.857137 Y(8) = 3.685006 1.950021 Z(8) = 0.093458 0.049456 X(9) = -0.360853 -0.190955 Y(9) = 2.171095 1.148894 Z(9) = 0.080361 0.042525 X(10) = -6.441376 -3.408629 Y(10) = -0.071601 -0.037890 Z(10) = 0.107011 0.056628 X(11) = -2.330561 -1.233280 Y(11) = -2.233864 -1.182110 Z(11) = 0.003486 0.001845 X(12) = -10.003569 -5.293661 Y(12) = -1.836330 -0.971744 Z(12) = -0.257973 -0.136514 X(13) = 6.712401 3.552049 Y(13) = 4.025234 2.130062 Z(13) = -0.097084 -0.051375 X(14) = 2.423089 1.282243 Y(14) = 2.150275 1.137877 Z(14) = 0.036599 0.019367 X(15) = 7.720480 4.085502 Y(15) = 2.222234 1.175956 Z(15) = -0.081895 -0.043337 X(16) = 3.562758 1.885330 Y(16) = 0.042464 0.022471 Z(16) = 0.025582 0.013537 X(17) = 7.318412 3.872737 Y(17) = -1.783089 -0.943570 Z(17) = 0.003872 0.002049 X(18) = 2.527045 1.337254 Y(18) = -2.122253 -1.123048 Z(18) = 0.043131 0.022824 X(19) = 6.401012 3.387270 Y(19) = 0.070049 0.037068 Z(19) = -0.016712 -0.008844 X(20) = 9.785659 5.178348 Y(20) = 2.240381 1.185559 Z(20) = -0.120573 -0.063805 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74383 -0.00033 -0.00493 -1.74876 Y(1) -2.05332 -0.00126 -0.00204 -2.05537 Z(1) 0.06742 0.00123 0.02729 0.09471 X(2) -3.82745 0.00196 -0.00726 -3.83471 Y(2) -2.08651 0.00110 0.00266 -2.08386 Z(2) -0.38673 -0.00184 -0.01501 -0.40174 X(3) -0.11753 -0.00544 -0.00623 -0.12376 Y(3) -1.16852 -0.00037 -0.00563 -1.17415 Z(3) 0.00595 0.00017 0.00529 0.01124 X(4) -4.20819 0.00168 -0.00159 -4.20977 Y(4) -1.08589 0.00040 0.00258 -1.08330 Z(4) -0.16412 0.00027 -0.00402 -0.16814 X(5) -1.92386 0.00125 0.00061 -1.92326 Y(5) -0.05658 0.00370 -0.00188 -0.05845 Z(5) 0.03835 0.00230 0.00521 0.04356 X(6) -3.85368 0.00117 0.00301 -3.85066 Y(6) 0.94219 -0.00006 -0.00212 0.94007 Z(6) 0.25406 0.00124 0.01600 0.27005 X(7) -1.29424 -0.00260 0.00373 -1.29051 Y(7) 1.10834 -0.00304 -0.00393 1.10441 Z(7) 0.05794 -0.00105 -0.01013 0.04781 X(8) -1.85714 0.00158 0.00711 -1.85002 Y(8) 1.95002 -0.00055 -0.00161 1.94841 Z(8) 0.04946 -0.00084 -0.02078 0.02867 X(9) -0.19096 0.00219 0.00696 -0.18400 Y(9) 1.14889 -0.00053 -0.00468 1.14421 Z(9) 0.04252 -0.00087 -0.00782 0.03470 X(10) -3.40863 -0.00340 0.00080 -3.40783 Y(10) -0.03789 0.00002 -0.00134 -0.03923 Z(10) 0.05663 -0.00028 0.00634 0.06297 X(11) -1.23328 0.00023 -0.00249 -1.23577 Y(11) -1.18211 0.00115 -0.00448 -1.18659 Z(11) 0.00184 0.00092 0.01611 0.01796 X(12) -5.29366 0.00035 -0.00127 -5.29493 Y(12) -0.97174 -0.00268 0.00761 -0.96413 Z(12) -0.13651 -0.00028 -0.00392 -0.14044 X(13) 3.55205 0.00457 -0.00275 3.54930 Y(13) 2.13006 0.00029 0.00246 2.13252 Z(13) -0.05137 -0.00057 0.01928 -0.03210 X(14) 1.28224 -0.00118 -0.00092 1.28133 Y(14) 1.13788 0.00002 0.00196 1.13984 Z(14) 0.01937 -0.00014 0.00208 0.02145 X(15) 4.08550 0.00030 -0.00194 4.08356 Y(15) 1.17596 -0.00064 0.00309 1.17905 Z(15) -0.04334 0.00066 0.00762 -0.03572 X(16) 1.88533 -0.00171 -0.00024 1.88509 Y(16) 0.02247 0.00222 0.00150 0.02398 Z(16) 0.01354 0.00034 -0.00501 0.00853 X(17) 3.87274 -0.00471 -0.00166 3.87107 Y(17) -0.94357 0.00201 0.00267 -0.94090 Z(17) 0.00205 -0.00120 -0.01955 -0.01750 X(18) 1.33725 0.00320 0.00111 1.33837 Y(18) -1.12305 -0.00069 0.00155 -1.12150 Z(18) 0.02282 -0.00152 -0.01102 0.01181 X(19) 3.38727 0.00055 -0.00066 3.38661 Y(19) 0.03707 -0.00042 0.00261 0.03967 Z(19) -0.00884 0.00087 -0.00586 -0.01470 X(20) 5.17835 0.00070 -0.00217 5.17617 Y(20) 1.18556 -0.00001 0.00624 1.19180 Z(20) -0.06380 0.00039 0.00547 -0.05833 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 38 -494.63030504 -2.97e-05 6.60e-04 2.16e-04 o 5.16e-02 1.50e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7487594567 -2.0553663371 0.0947122363 H -3.8347060148 -2.0838550624 -0.4017401844 H -0.1237566893 -1.1741506632 0.0112386709 C -4.2097730245 -1.0833046045 -0.1681378588 C -1.9232573148 -0.0584542083 0.0435583632 H -3.8506626698 0.9400701693 0.2700545324 N -1.2905143641 1.1044142215 0.0478124919 H -1.8500247661 1.9484080755 0.0286747115 H -0.1839952453 1.1442107143 0.0347049235 C -3.4078317138 -0.0392337674 0.0629704159 N -1.2357711146 -1.1865895103 0.0179557416 H -5.2949338183 -0.9641314144 -0.1404377833 H 3.5493004560 2.1325200726 -0.0320984759 O 1.2813281514 1.1398404913 0.0214506729 C 4.0835572909 1.1790477882 -0.0357161803 C 1.8850903153 0.0239757850 0.0085280648 H 3.8710749534 -0.9409043887 -0.0174967783 O 1.3383683424 -1.1214980983 0.0118080511 C 3.3866096113 0.0396740626 -0.0147037724 H 5.1761747018 1.1917963758 -0.0583322227 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.748583077117 -2.055526965065 0.094722463255 H -3.834529635261 -2.084015690386 -0.401729957510 H -0.123580309790 -1.174311291222 0.011248897876 C -4.209596644920 -1.083465232499 -0.168127631873 C -1.923080935252 -0.058614836284 0.043568590158 H -3.850486290199 0.939909541346 0.270064759325 N -1.290337984579 1.104253593526 0.047822718879 H -1.849848386573 1.948247447466 0.028684938405 H -0.183818865772 1.144050086347 0.034715150476 C -3.407655334226 -0.039394395406 0.062980642819 N -1.235594735038 -1.186750138329 0.017965968541 H -5.294757438735 -0.964292042438 -0.140427556407 H 3.549476835571 2.132359444631 -0.032088248924 O 1.281504530941 1.139679863324 0.021460899785 C 4.083733670466 1.178887160175 -0.035705953376 C 1.885266694900 0.023815157005 0.008538291712 H 3.871251332992 -0.941065016697 -0.017486551339 O 1.338544721913 -1.121658726270 0.011818278011 C 3.386785990902 0.039513434565 -0.014693545443 H 5.176351081398 1.191635747763 -0.058321995766 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:48:56 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.748583077117 -2.055526965065 0.094722463255 1.007825032230 H -3.834529635261 -2.084015690386 -0.401729957510 1.007825032230 H -0.123580309790 -1.174311291222 0.011248897876 1.007825032230 C -4.209596644920 -1.083465232499 -0.168127631873 12.000000000000 C -1.923080935252 -0.058614836284 0.043568590158 12.000000000000 H -3.850486290199 0.939909541346 0.270064759325 1.007825032230 N -1.290337984579 1.104253593526 0.047822718879 14.003074004430 H -1.849848386573 1.948247447466 0.028684938405 1.007825032230 H -0.183818865772 1.144050086347 0.034715150476 1.007825032230 C -3.407655334226 -0.039394395406 0.062980642819 12.000000000000 N -1.235594735038 -1.186750138329 0.017965968541 14.003074004430 H -5.294757438735 -0.964292042438 -0.140427556407 1.007825032230 H 3.549476835571 2.132359444631 -0.032088248924 1.007825032230 O 1.281504530941 1.139679863324 0.021460899785 15.994914619570 C 4.083733670466 1.178887160175 -0.035705953376 12.000000000000 C 1.885266694900 0.023815157005 0.008538291712 12.000000000000 H 3.871251332992 -0.941065016697 -0.017486551339 1.007825032230 O 1.338544721913 -1.121658726270 0.011818278011 15.994914619570 C 3.386785990902 0.039513434565 -0.014693545443 12.000000000000 H 5.176351081398 1.191635747763 -0.058321995766 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15064 B = 0.01656 C = 0.01494 [cm^-1] Rotational constants: A = 4515.96476 B = 496.55979 C = 447.89733 [MHz] Nuclear repulsion = 497.640911326880484 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421703 Total Blocks = 3101 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4349 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9116816700E-03. Reciprocal condition number of the overlap matrix is 3.6383682186E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63060816447864 -4.94631e+02 1.89182e-04 @DF-RKS iter 1: -494.63032181145115 2.86353e-04 2.75091e-05 DIIS @DF-RKS iter 2: -494.63029317707111 2.86344e-05 5.31421e-05 DIIS @DF-RKS iter 3: -494.63033905569586 -4.58786e-05 3.83957e-06 DIIS @DF-RKS iter 4: -494.63033922317351 -1.67478e-07 2.63915e-06 DIIS @DF-RKS iter 5: -494.63033931918017 -9.60067e-08 1.33312e-06 DIIS @DF-RKS iter 6: -494.63033934638713 -2.72070e-08 4.26709e-07 DIIS @DF-RKS iter 7: -494.63033934900994 -2.62281e-09 1.41191e-07 DIIS @DF-RKS iter 8: -494.63033934932798 -3.18039e-10 4.26186e-08 DIIS @DF-RKS iter 9: -494.63033934935720 -2.92175e-11 1.29795e-08 DIIS @DF-RKS iter 10: -494.63033934936129 -4.09273e-12 4.74060e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999079470 ; deviation = -9.205e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078374 2A -19.076617 3A -14.354302 4A -14.350580 5A -10.307994 6A -10.263786 7A -10.240341 8A -10.238209 9A -10.169888 10A -10.165958 11A -1.021889 12A -0.985955 13A -0.933998 14A -0.886383 15A -0.815705 16A -0.749102 17A -0.674796 18A -0.612787 19A -0.597632 20A -0.558674 21A -0.544194 22A -0.503115 23A -0.490217 24A -0.479652 25A -0.449227 26A -0.434410 27A -0.427039 28A -0.415268 29A -0.400654 30A -0.385891 31A -0.379888 32A -0.345930 33A -0.311676 34A -0.275494 35A -0.250038 36A -0.241861 37A -0.240883 38A -0.233729 Virtual: 39A -0.072339 40A -0.004308 41A 0.033321 42A 0.044479 43A 0.054519 44A 0.077046 45A 0.108254 46A 0.125977 47A 0.130475 48A 0.137073 49A 0.138764 50A 0.169118 51A 0.214833 52A 0.223939 53A 0.247014 54A 0.276723 55A 0.300238 56A 0.327977 57A 0.332154 58A 0.346096 59A 0.368915 60A 0.388418 61A 0.411808 62A 0.431890 63A 0.444120 64A 0.457160 65A 0.477793 66A 0.481969 67A 0.489645 68A 0.497990 69A 0.511830 70A 0.515042 71A 0.526912 72A 0.546636 73A 0.549443 74A 0.571814 75A 0.600654 76A 0.610086 77A 0.612144 78A 0.632758 79A 0.643922 80A 0.656616 81A 0.671875 82A 0.685936 83A 0.712757 84A 0.717125 85A 0.737839 86A 0.744223 87A 0.757436 88A 0.781332 89A 0.789832 90A 0.830631 91A 0.862956 92A 0.896928 93A 0.916335 94A 0.934280 95A 0.937961 96A 0.947822 97A 0.965439 98A 0.978407 99A 0.990191 100A 1.011624 101A 1.020023 102A 1.025042 103A 1.047652 104A 1.059033 105A 1.075120 106A 1.080719 107A 1.102769 108A 1.119841 109A 1.164947 110A 1.179668 111A 1.227960 112A 1.257181 113A 1.291562 114A 1.328967 115A 1.336829 116A 1.347142 117A 1.422523 118A 1.429750 119A 1.436735 120A 1.450633 121A 1.470174 122A 1.481996 123A 1.483733 124A 1.518275 125A 1.523138 126A 1.529262 127A 1.550695 128A 1.578619 129A 1.584565 130A 1.609777 131A 1.627400 132A 1.638716 133A 1.651824 134A 1.659615 135A 1.672054 136A 1.679055 137A 1.697962 138A 1.711119 139A 1.724388 140A 1.738498 141A 1.766626 142A 1.839253 143A 1.856010 144A 1.880438 145A 1.890339 146A 1.895708 147A 1.935273 148A 1.952296 149A 1.966148 150A 1.974585 151A 2.041653 152A 2.055788 153A 2.066904 154A 2.109285 155A 2.121785 156A 2.134815 157A 2.157213 158A 2.184298 159A 2.196997 160A 2.237682 161A 2.261648 162A 2.270394 163A 2.308966 164A 2.333360 165A 2.375986 166A 2.394219 167A 2.415067 168A 2.436330 169A 2.445428 170A 2.480522 171A 2.604491 172A 2.641286 173A 2.661670 174A 2.697725 175A 2.699404 176A 2.732405 177A 2.786092 178A 2.837409 179A 2.855899 180A 2.929505 181A 2.976329 182A 3.063297 183A 3.187528 184A 3.197998 185A 3.239177 186A 3.394674 187A 3.397985 188A 3.519375 189A 3.653031 190A 3.692187 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63033934936129 => Energetics <= Nuclear Repulsion Energy = 497.6409113268804845 One-Electron Energy = -1659.6330018444764391 Two-Electron Energy = 721.8089924201053691 DFT Exchange-Correlation Energy = -54.4472412518708069 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6303393493613498 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 : 1.3752783 -4.0004352 -2.6251568 Dipole Y : -0.2189433 0.1287513 -0.0901919 Dipole Z : 0.2071404 -0.1974792 0.0096612 Magnitude : 2.6267235 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:49:38 2023 Module time: user time = 41.75 seconds = 0.70 minutes system time = 0.14 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2236.76 seconds = 37.28 minutes system time = 13.02 seconds = 0.22 minutes total time = 2260 seconds = 37.67 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:49:38 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.748583077117 -2.055526965065 0.094722463255 1.007825032230 H -3.834529635261 -2.084015690386 -0.401729957510 1.007825032230 H -0.123580309790 -1.174311291222 0.011248897876 1.007825032230 C -4.209596644920 -1.083465232499 -0.168127631873 12.000000000000 C -1.923080935252 -0.058614836284 0.043568590158 12.000000000000 H -3.850486290199 0.939909541346 0.270064759325 1.007825032230 N -1.290337984579 1.104253593526 0.047822718879 14.003074004430 H -1.849848386573 1.948247447466 0.028684938405 1.007825032230 H -0.183818865772 1.144050086347 0.034715150476 1.007825032230 C -3.407655334226 -0.039394395406 0.062980642819 12.000000000000 N -1.235594735038 -1.186750138329 0.017965968541 14.003074004430 H -5.294757438735 -0.964292042438 -0.140427556407 1.007825032230 H 3.549476835571 2.132359444631 -0.032088248924 1.007825032230 O 1.281504530941 1.139679863324 0.021460899785 15.994914619570 C 4.083733670466 1.178887160175 -0.035705953376 12.000000000000 C 1.885266694900 0.023815157005 0.008538291712 12.000000000000 H 3.871251332992 -0.941065016697 -0.017486551339 1.007825032230 O 1.338544721913 -1.121658726270 0.011818278011 15.994914619570 C 3.386785990902 0.039513434565 -0.014693545443 12.000000000000 H 5.176351081398 1.191635747763 -0.058321995766 1.007825032230 Nuclear repulsion = 497.640911326880484 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421703 Total Blocks = 3101 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000079547626 0.000206237855 -0.000247949770 2 -0.000453345617 -0.000411426338 0.000169478563 3 0.000475958237 0.000038563697 0.000010969856 4 0.000082249666 -0.000070533078 0.000068556860 5 -0.000179426881 -0.000378162570 0.000062399051 6 -0.000062218217 0.000140975332 -0.000057686614 7 0.000217824119 0.000153272135 0.000028546549 8 0.000041735417 0.000300157065 0.000054916534 9 -0.000179181506 0.000180530687 0.000007530902 10 0.000360877110 -0.000365493677 -0.000123693255 11 0.000225753696 -0.000026213958 -0.000072873661 12 -0.000132333924 0.000420282790 -0.000036591156 13 -0.000430117335 -0.000130415151 0.000029747066 14 0.000063885382 0.000220116115 0.000067714652 15 -0.000399783212 -0.000479229223 0.000060337593 16 0.000279360931 -0.000242071292 -0.000125811684 17 0.000313494158 0.000019797306 0.000043595928 18 -0.000242307029 0.000068688924 0.000152587084 19 0.000254664986 0.000108820581 0.000045220799 20 -0.000211114493 0.000160116198 -0.000119101314 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:49:52 2023 Module time: user time = 14.79 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 14 seconds = 0.23 minutes Total time: user time = 2251.56 seconds = 37.53 minutes system time = 13.14 seconds = 0.22 minutes total time = 2274 seconds = 37.90 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30434312 -3.88438301 0.17899951 1.000000 1.007825 -7.24621083 -3.93821890 -0.75915960 1.000000 1.007825 -0.23353294 -2.21912673 0.02125734 6.000000 12.000000 -7.95498476 -2.04745256 -0.31771518 6.000000 12.000000 -3.63409628 -0.11076599 0.08233270 1.000000 1.007825 -7.27636454 1.77617162 0.51034843 7.000000 14.003074 -2.43838540 2.08673686 0.09037184 1.000000 1.007825 -3.49570682 3.68165410 0.05420668 1.000000 1.007825 -0.34736731 2.16194134 0.06560213 6.000000 12.000000 -6.43953531 -0.07444462 0.11901617 7.000000 14.003074 -2.33493565 -2.24263274 0.03395076 1.000000 1.007825 -10.00564146 -1.82224787 -0.26536962 1.000000 1.007825 6.70753911 4.02957535 -0.06063800 8.000000 15.994915 2.42169259 2.15368281 0.04055522 6.000000 12.000000 7.71713821 2.22777387 -0.06747447 6.000000 12.000000 3.56263773 0.04500412 0.01613503 1.000000 1.007825 7.31560478 -1.77835515 -0.03304479 8.000000 15.994915 2.52948293 -2.11962780 0.02233331 6.000000 12.000000 6.40009797 0.07466957 -0.02776678 1.000000 1.007825 9.78188587 2.25186520 -0.11021260 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.304343 -1.748583 Y(1) = -3.884383 -2.055527 Z(1) = 0.179000 0.094722 X(2) = -7.246211 -3.834530 Y(2) = -3.938219 -2.084016 Z(2) = -0.759160 -0.401730 X(3) = -0.233533 -0.123580 Y(3) = -2.219127 -1.174311 Z(3) = 0.021257 0.011249 X(4) = -7.954985 -4.209597 Y(4) = -2.047453 -1.083465 Z(4) = -0.317715 -0.168128 X(5) = -3.634096 -1.923081 Y(5) = -0.110766 -0.058615 Z(5) = 0.082333 0.043569 X(6) = -7.276365 -3.850486 Y(6) = 1.776172 0.939910 Z(6) = 0.510348 0.270065 X(7) = -2.438385 -1.290338 Y(7) = 2.086737 1.104254 Z(7) = 0.090372 0.047823 X(8) = -3.495707 -1.849848 Y(8) = 3.681654 1.948247 Z(8) = 0.054207 0.028685 X(9) = -0.347367 -0.183819 Y(9) = 2.161941 1.144050 Z(9) = 0.065602 0.034715 X(10) = -6.439535 -3.407655 Y(10) = -0.074445 -0.039394 Z(10) = 0.119016 0.062981 X(11) = -2.334936 -1.235595 Y(11) = -2.242633 -1.186750 Z(11) = 0.033951 0.017966 X(12) = -10.005641 -5.294757 Y(12) = -1.822248 -0.964292 Z(12) = -0.265370 -0.140428 X(13) = 6.707539 3.549477 Y(13) = 4.029575 2.132359 Z(13) = -0.060638 -0.032088 X(14) = 2.421693 1.281505 Y(14) = 2.153683 1.139680 Z(14) = 0.040555 0.021461 X(15) = 7.717138 4.083734 Y(15) = 2.227774 1.178887 Z(15) = -0.067474 -0.035706 X(16) = 3.562638 1.885267 Y(16) = 0.045004 0.023815 Z(16) = 0.016135 0.008538 X(17) = 7.315605 3.871251 Y(17) = -1.778355 -0.941065 Z(17) = -0.033045 -0.017487 X(18) = 2.529483 1.338545 Y(18) = -2.119628 -1.121659 Z(18) = 0.022333 0.011818 X(19) = 6.400098 3.386786 Y(19) = 0.074670 0.039513 Z(19) = -0.027767 -0.014694 X(20) = 9.781886 5.176351 Y(20) = 2.251865 1.191636 Z(20) = -0.110213 -0.058322 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74858 0.00066 -0.00595 -1.75453 Y(1) -2.05553 -0.00170 -0.00406 -2.05959 Z(1) 0.09472 0.00204 0.04160 0.13632 X(2) -3.83453 0.00373 -0.00417 -3.83870 Y(2) -2.08402 0.00339 0.00781 -2.07620 Z(2) -0.40173 -0.00140 -0.02324 -0.42497 X(3) -0.12358 -0.00392 -0.01310 -0.13668 Y(3) -1.17431 -0.00032 -0.00877 -1.18308 Z(3) 0.01125 -0.00009 0.00748 0.01873 X(4) -4.20960 -0.00068 -0.00138 -4.21098 Y(4) -1.08347 0.00058 0.00495 -1.07851 Z(4) -0.16813 -0.00056 -0.00619 -0.17432 X(5) -1.92308 0.00148 0.00021 -1.92287 Y(5) -0.05861 0.00312 -0.00143 -0.06005 Z(5) 0.04357 -0.00051 0.00693 0.05050 X(6) -3.85049 0.00051 0.00379 -3.84669 Y(6) 0.93991 -0.00116 -0.00155 0.93836 Z(6) 0.27006 0.00048 0.02364 0.29371 X(7) -1.29034 -0.00179 0.00563 -1.28470 Y(7) 1.10425 -0.00126 -0.00556 1.09870 Z(7) 0.04782 -0.00024 -0.01512 0.03270 X(8) -1.84985 -0.00034 0.00921 -1.84064 Y(8) 1.94825 -0.00247 -0.00324 1.94501 Z(8) 0.02868 -0.00045 -0.03044 -0.00175 X(9) -0.18382 0.00148 0.01193 -0.17189 Y(9) 1.14405 -0.00149 -0.00859 1.13546 Z(9) 0.03472 -0.00006 -0.01146 0.02325 X(10) -3.40766 -0.00297 0.00032 -3.40734 Y(10) -0.03939 0.00301 0.00022 -0.03918 Z(10) 0.06298 0.00102 0.00944 0.07242 X(11) -1.23559 -0.00186 -0.00521 -1.24081 Y(11) -1.18675 0.00022 -0.00605 -1.19280 Z(11) 0.01797 0.00060 0.02335 0.04132 X(12) -5.29476 0.00109 -0.00117 -5.29593 Y(12) -0.96429 -0.00346 0.00621 -0.95808 Z(12) -0.14043 0.00030 -0.00498 -0.14541 X(13) 3.54948 0.00354 -0.00246 3.54702 Y(13) 2.13236 0.00107 0.00500 2.13736 Z(13) -0.03209 -0.00025 0.02808 -0.00401 X(14) 1.28150 -0.00053 -0.00256 1.27894 Y(14) 1.13968 -0.00181 0.00051 1.14019 Z(14) 0.02146 -0.00056 0.00244 0.02390 X(15) 4.08373 0.00329 -0.00110 4.08263 Y(15) 1.17889 0.00395 0.00554 1.18443 Z(15) -0.03571 -0.00050 0.01077 -0.02494 X(16) 1.88527 -0.00230 -0.00035 1.88491 Y(16) 0.02382 0.00199 0.00051 0.02432 Z(16) 0.00854 0.00104 -0.00716 0.00138 X(17) 3.87125 -0.00258 -0.00409 3.86716 Y(17) -0.94107 -0.00016 0.00365 -0.93742 Z(17) -0.01749 -0.00036 -0.02929 -0.04678 X(18) 1.33854 0.00200 0.00298 1.34152 Y(18) -1.12166 -0.00057 0.00023 -1.12143 Z(18) 0.01182 -0.00126 -0.01623 -0.00441 X(19) 3.38679 -0.00210 -0.00060 3.38619 Y(19) 0.03951 -0.00090 0.00476 0.04427 Z(19) -0.01469 -0.00037 -0.00896 -0.02365 X(20) 5.17635 0.00174 -0.00102 5.17533 Y(20) 1.19164 -0.00132 0.00923 1.20087 Z(20) -0.05832 0.00098 0.00888 -0.04944 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 39 -494.63033935 -3.43e-05 4.79e-04 2.19e-04 o 7.86e-02 2.22e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7545316017 -2.0595881315 0.1363237293 H -3.8386972011 -2.0762028748 -0.4249690057 H -0.1366845598 -1.1830801020 0.0187267958 C -4.2109765849 -1.0785148994 -0.1743162019 C -1.9228668647 -0.0600456477 0.0504994159 H -3.8466923630 0.9383614621 0.2937058650 N -1.2847039726 1.0986955560 0.0326980031 H -1.8406392939 1.9450074345 -0.0017502530 H -0.1718851986 1.1354574146 0.0232534090 C -3.4073390868 -0.0391780018 0.0724237630 N -1.2408056369 -1.1927979129 0.0413173312 H -5.2959304142 -0.9580790098 -0.1454117964 H 3.5470163889 2.1373564247 -0.0040127718 O 1.2789439483 1.1401892990 0.0239049633 C 4.0826298814 1.1844307274 -0.0249390759 C 1.8849145648 0.0243208084 0.0013753091 H 3.8671569342 -0.9374194478 -0.0467751682 O 1.3415198374 -1.1214325208 -0.0044095441 C 3.3861900221 0.0442745055 -0.0236514480 H 5.1753287114 1.2008658057 -0.0494405719 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.754325007235 -2.059796023876 0.136583780659 H -3.838490606675 -2.076410767159 -0.424708954328 H -0.136477965334 -1.183287994363 0.018986847181 C -4.210769990500 -1.078722791786 -0.174056150537 C -1.922660270298 -0.060253540048 0.050759467289 H -3.846485768599 0.938153569720 0.293965916348 N -1.284497378147 1.098487663596 0.032958054462 H -1.840432699468 1.944799542111 -0.001490201606 H -0.171678604129 1.135249522193 0.023513460371 C -3.407132492418 -0.039385894180 0.072683814327 N -1.240599042450 -1.193005805286 0.041577382541 H -5.295723819740 -0.958286902237 -0.145151745076 H 3.547222983296 2.137148532351 -0.003752720475 O 1.279150542755 1.139981406602 0.024165014690 C 4.082836475877 1.184222835019 -0.024679024588 C 1.885121159257 0.024112916025 0.001635360432 H 3.867363528635 -0.937627340206 -0.046515116828 O 1.341726431784 -1.121640413228 -0.004149492723 C 3.386396616550 0.044066613134 -0.023391396643 H 5.175535305821 1.200657913356 -0.049180520561 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:49:53 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.754325007235 -2.059796023876 0.136583780659 1.007825032230 H -3.838490606675 -2.076410767159 -0.424708954328 1.007825032230 H -0.136477965334 -1.183287994363 0.018986847181 1.007825032230 C -4.210769990500 -1.078722791786 -0.174056150537 12.000000000000 C -1.922660270298 -0.060253540048 0.050759467289 12.000000000000 H -3.846485768599 0.938153569720 0.293965916348 1.007825032230 N -1.284497378147 1.098487663596 0.032958054462 14.003074004430 H -1.840432699468 1.944799542111 -0.001490201606 1.007825032230 H -0.171678604129 1.135249522193 0.023513460371 1.007825032230 C -3.407132492418 -0.039385894180 0.072683814327 12.000000000000 N -1.240599042450 -1.193005805286 0.041577382541 14.003074004430 H -5.295723819740 -0.958286902237 -0.145151745076 1.007825032230 H 3.547222983296 2.137148532351 -0.003752720475 1.007825032230 O 1.279150542755 1.139981406602 0.024165014690 15.994914619570 C 4.082836475877 1.184222835019 -0.024679024588 12.000000000000 C 1.885121159257 0.024112916025 0.001635360432 12.000000000000 H 3.867363528635 -0.937627340206 -0.046515116828 1.007825032230 O 1.341726431784 -1.121640413228 -0.004149492723 15.994914619570 C 3.386396616550 0.044066613134 -0.023391396643 12.000000000000 H 5.175535305821 1.200657913356 -0.049180520561 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15069 B = 0.01656 C = 0.01494 [cm^-1] Rotational constants: A = 4517.60729 B = 496.47958 C = 447.92125 [MHz] Nuclear repulsion = 497.625827728425463 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421712 Total Blocks = 3106 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.516 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48656 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4349 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9269611123E-03. Reciprocal condition number of the overlap matrix is 3.6680427938E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62956594303637 -4.94630e+02 2.89134e-04 @DF-RKS iter 1: -494.63033485864952 -7.68916e-04 4.95428e-05 DIIS @DF-RKS iter 2: -494.63022853103502 1.06328e-04 9.90927e-05 DIIS @DF-RKS iter 3: -494.63038729511078 -1.58764e-04 6.09365e-06 DIIS @DF-RKS iter 4: -494.63038762866563 -3.33555e-07 4.73174e-06 DIIS @DF-RKS iter 5: -494.63038794312490 -3.14459e-07 2.14744e-06 DIIS @DF-RKS iter 6: -494.63038800852280 -6.53979e-08 7.81136e-07 DIIS @DF-RKS iter 7: -494.63038801763702 -9.11422e-09 2.28533e-07 DIIS @DF-RKS iter 8: -494.63038801850871 -8.71694e-10 6.78024e-08 DIIS @DF-RKS iter 9: -494.63038801858198 -7.32712e-11 2.50232e-08 DIIS @DF-RKS iter 10: -494.63038801859068 -8.69704e-12 6.49998e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999052093 ; deviation = -9.479e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077855 2A -19.076917 3A -14.353759 4A -14.351527 5A -10.308161 6A -10.263592 7A -10.240383 8A -10.238260 9A -10.169947 10A -10.165855 11A -1.021738 12A -0.986069 13A -0.933932 14A -0.886489 15A -0.815734 16A -0.748905 17A -0.674793 18A -0.612977 19A -0.597509 20A -0.559242 21A -0.544095 22A -0.502902 23A -0.490417 24A -0.479837 25A -0.449022 26A -0.434743 27A -0.426736 28A -0.415395 29A -0.400547 30A -0.385795 31A -0.379601 32A -0.345788 33A -0.311838 34A -0.275679 35A -0.249822 36A -0.241790 37A -0.240940 38A -0.233486 Virtual: 39A -0.072251 40A -0.004262 41A 0.033559 42A 0.044884 43A 0.053232 44A 0.077461 45A 0.108458 46A 0.125534 47A 0.130585 48A 0.136888 49A 0.137389 50A 0.169127 51A 0.214853 52A 0.224128 53A 0.246876 54A 0.276742 55A 0.300310 56A 0.328373 57A 0.332280 58A 0.344382 59A 0.367892 60A 0.388923 61A 0.411550 62A 0.432111 63A 0.444048 64A 0.457345 65A 0.477795 66A 0.482216 67A 0.489708 68A 0.497711 69A 0.511676 70A 0.515440 71A 0.526403 72A 0.546606 73A 0.549845 74A 0.571798 75A 0.601284 76A 0.610260 77A 0.612683 78A 0.632519 79A 0.643440 80A 0.656455 81A 0.671793 82A 0.685199 83A 0.712007 84A 0.716224 85A 0.738026 86A 0.742652 87A 0.756315 88A 0.781212 89A 0.789512 90A 0.827770 91A 0.861250 92A 0.899040 93A 0.915174 94A 0.935046 95A 0.938964 96A 0.947745 97A 0.962609 98A 0.978157 99A 0.991643 100A 1.011856 101A 1.019186 102A 1.025835 103A 1.048896 104A 1.059429 105A 1.074158 106A 1.081671 107A 1.101581 108A 1.121591 109A 1.165798 110A 1.179195 111A 1.228532 112A 1.257168 113A 1.291560 114A 1.328707 115A 1.334891 116A 1.343981 117A 1.421326 118A 1.431321 119A 1.436965 120A 1.450766 121A 1.471559 122A 1.482618 123A 1.484140 124A 1.518414 125A 1.522900 126A 1.529461 127A 1.550885 128A 1.579034 129A 1.585556 130A 1.608889 131A 1.626065 132A 1.638772 133A 1.649431 134A 1.659439 135A 1.671282 136A 1.679363 137A 1.696330 138A 1.709683 139A 1.724275 140A 1.738446 141A 1.767181 142A 1.838354 143A 1.855687 144A 1.879851 145A 1.891828 146A 1.895421 147A 1.936128 148A 1.952925 149A 1.964839 150A 1.973302 151A 2.042866 152A 2.058144 153A 2.066719 154A 2.109706 155A 2.121763 156A 2.132928 157A 2.158659 158A 2.184847 159A 2.196030 160A 2.238682 161A 2.260768 162A 2.270124 163A 2.308262 164A 2.334807 165A 2.372658 166A 2.391377 167A 2.417655 168A 2.435634 169A 2.447084 170A 2.478549 171A 2.605149 172A 2.641111 173A 2.659591 174A 2.696094 175A 2.698734 176A 2.732653 177A 2.785442 178A 2.839178 179A 2.857388 180A 2.928971 181A 2.976082 182A 3.062365 183A 3.186350 184A 3.197924 185A 3.238983 186A 3.393310 187A 3.399589 188A 3.521015 189A 3.645133 190A 3.696422 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63038801859068 => Energetics <= Nuclear Repulsion Energy = 497.6258277284254632 One-Electron Energy = -1659.6032755737571733 Two-Electron Energy = 721.7939590334314062 DFT Exchange-Correlation Energy = -54.4468992066904747 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6303880185907360 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 : 1.3748280 -4.0050909 -2.6302628 Dipole Y : -0.2273118 0.1321709 -0.0951409 Dipole Z : 0.2013750 -0.1855042 0.0158708 Magnitude : 2.6320308 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:50:35 2023 Module time: user time = 41.73 seconds = 0.70 minutes system time = 0.18 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2293.44 seconds = 38.22 minutes system time = 13.32 seconds = 0.22 minutes total time = 2317 seconds = 38.62 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:50:35 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.754325007235 -2.059796023876 0.136583780659 1.007825032230 H -3.838490606675 -2.076410767159 -0.424708954328 1.007825032230 H -0.136477965334 -1.183287994363 0.018986847181 1.007825032230 C -4.210769990500 -1.078722791786 -0.174056150537 12.000000000000 C -1.922660270298 -0.060253540048 0.050759467289 12.000000000000 H -3.846485768599 0.938153569720 0.293965916348 1.007825032230 N -1.284497378147 1.098487663596 0.032958054462 14.003074004430 H -1.840432699468 1.944799542111 -0.001490201606 1.007825032230 H -0.171678604129 1.135249522193 0.023513460371 1.007825032230 C -3.407132492418 -0.039385894180 0.072683814327 12.000000000000 N -1.240599042450 -1.193005805286 0.041577382541 14.003074004430 H -5.295723819740 -0.958286902237 -0.145151745076 1.007825032230 H 3.547222983296 2.137148532351 -0.003752720475 1.007825032230 O 1.279150542755 1.139981406602 0.024165014690 15.994914619570 C 4.082836475877 1.184222835019 -0.024679024588 12.000000000000 C 1.885121159257 0.024112916025 0.001635360432 12.000000000000 H 3.867363528635 -0.937627340206 -0.046515116828 1.007825032230 O 1.341726431784 -1.121640413228 -0.004149492723 15.994914619570 C 3.386396616550 0.044066613134 -0.023391396643 12.000000000000 H 5.175535305821 1.200657913356 -0.049180520561 1.007825032230 Nuclear repulsion = 497.625827728425463 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421712 Total Blocks = 3106 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000147859702 -0.000226186565 -0.000338519222 2 -0.000622205309 -0.000608379069 0.000101089652 3 -0.000093600633 0.000049378356 0.000032634237 4 0.000098066596 0.000029067418 0.000171696437 5 -0.000036928736 0.000013600809 0.000374931110 6 0.000195166158 0.000079268831 -0.000037434520 7 0.000183810175 0.000091662050 -0.000050148758 8 0.000163842718 0.000533909192 -0.000001260470 9 -0.000130115646 0.000134864634 -0.000136178588 10 0.000151024602 -0.000543075616 -0.000205835836 11 0.000708849741 0.000268437676 0.000020389621 12 -0.000075355045 0.000329118426 -0.000107096098 13 -0.000501899411 0.000092191724 -0.000020807464 14 0.000192226910 0.000222792197 0.000058659239 15 -0.000132025619 -0.000556695138 0.000140210615 16 0.000081058697 -0.000148608171 0.000003596380 17 -0.000215897436 0.000003509952 -0.000121918966 18 -0.000077444834 -0.000173158996 0.000045516874 19 0.000288196574 -0.000063897321 0.000230335731 20 -0.000094313374 0.000373609230 -0.000151314435 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:50:50 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2308.35 seconds = 38.47 minutes system time = 13.44 seconds = 0.22 minutes total time = 2332 seconds = 38.87 minutes ----------------------------------------- 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 1.000000 1.007825 -3.31519380 -3.89245036 0.25810594 1.000000 1.007825 -7.25369598 -3.92384767 -0.80258361 1.000000 1.007825 -0.25790598 -2.23609024 0.03587994 6.000000 12.000000 -7.95720206 -2.03849064 -0.32891845 6.000000 12.000000 -3.63330134 -0.11386269 0.09592149 1.000000 1.007825 -7.26880465 1.77285331 0.55551507 7.000000 14.003074 -2.42734825 2.07584084 0.06228170 1.000000 1.007825 -3.47791375 3.67513850 -0.00281607 1.000000 1.007825 -0.32442554 2.14531068 0.04443400 6.000000 12.000000 -6.43854728 -0.07442855 0.13735250 7.000000 14.003074 -2.34439242 -2.25445424 0.07856987 1.000000 1.007825 -10.00746766 -1.81089979 -0.27429704 1.000000 1.007825 6.70327994 4.03862542 -0.00709161 8.000000 15.994915 2.41724420 2.15425265 0.04566526 6.000000 12.000000 7.71544275 2.23785683 -0.04663660 6.000000 12.000000 3.56236270 0.04556681 0.00309038 1.000000 1.007825 7.30825790 -1.77185888 -0.08790083 8.000000 15.994915 2.53549549 -2.11959319 -0.00784140 6.000000 12.000000 6.39936216 0.08327383 -0.04420333 1.000000 1.007825 9.78034428 2.26891463 -0.09293771 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.315194 -1.754325 Y(1) = -3.892450 -2.059796 Z(1) = 0.258106 0.136584 X(2) = -7.253696 -3.838491 Y(2) = -3.923848 -2.076411 Z(2) = -0.802584 -0.424709 X(3) = -0.257906 -0.136478 Y(3) = -2.236090 -1.183288 Z(3) = 0.035880 0.018987 X(4) = -7.957202 -4.210770 Y(4) = -2.038491 -1.078723 Z(4) = -0.328918 -0.174056 X(5) = -3.633301 -1.922660 Y(5) = -0.113863 -0.060254 Z(5) = 0.095921 0.050759 X(6) = -7.268805 -3.846486 Y(6) = 1.772853 0.938154 Z(6) = 0.555515 0.293966 X(7) = -2.427348 -1.284497 Y(7) = 2.075841 1.098488 Z(7) = 0.062282 0.032958 X(8) = -3.477914 -1.840433 Y(8) = 3.675139 1.944800 Z(8) = -0.002816 -0.001490 X(9) = -0.324426 -0.171679 Y(9) = 2.145311 1.135250 Z(9) = 0.044434 0.023513 X(10) = -6.438547 -3.407132 Y(10) = -0.074429 -0.039386 Z(10) = 0.137353 0.072684 X(11) = -2.344392 -1.240599 Y(11) = -2.254454 -1.193006 Z(11) = 0.078570 0.041577 X(12) = -10.007468 -5.295724 Y(12) = -1.810900 -0.958287 Z(12) = -0.274297 -0.145152 X(13) = 6.703280 3.547223 Y(13) = 4.038625 2.137149 Z(13) = -0.007092 -0.003753 X(14) = 2.417244 1.279151 Y(14) = 2.154253 1.139981 Z(14) = 0.045665 0.024165 X(15) = 7.715443 4.082836 Y(15) = 2.237857 1.184223 Z(15) = -0.046637 -0.024679 X(16) = 3.562363 1.885121 Y(16) = 0.045567 0.024113 Z(16) = 0.003090 0.001635 X(17) = 7.308258 3.867364 Y(17) = -1.771859 -0.937627 Z(17) = -0.087901 -0.046515 X(18) = 2.535495 1.341726 Y(18) = -2.119593 -1.121640 Z(18) = -0.007841 -0.004149 X(19) = 6.399362 3.386397 Y(19) = 0.083274 0.044067 Z(19) = -0.044203 -0.023391 X(20) = 9.780344 5.175535 Y(20) = 2.268915 1.200658 Z(20) = -0.092938 -0.049181 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75433 0.00122 -0.00590 -1.76023 Y(1) -2.05980 0.00186 -0.00529 -2.06509 Z(1) 0.13658 0.00279 0.03378 0.17036 X(2) -3.83849 0.00513 0.00269 -3.83580 Y(2) -2.07641 0.00501 0.00797 -2.06844 Z(2) -0.42471 -0.00083 -0.01994 -0.44465 X(3) -0.13648 0.00077 -0.01369 -0.15017 Y(3) -1.18329 -0.00041 -0.00869 -1.19198 Z(3) 0.01899 -0.00027 0.00584 0.02483 X(4) -4.21077 -0.00081 -0.00049 -4.21126 Y(4) -1.07872 -0.00024 0.00279 -1.07593 Z(4) -0.17406 -0.00141 -0.00559 -0.17964 X(5) -1.92266 0.00030 -0.00098 -1.92364 Y(5) -0.06025 -0.00011 -0.00297 -0.06322 Z(5) 0.05076 -0.00309 0.00531 0.05607 X(6) -3.84649 -0.00161 0.00043 -3.84606 Y(6) 0.93815 -0.00065 -0.00268 0.93548 Z(6) 0.29397 0.00031 0.02065 0.31461 X(7) -1.28450 -0.00151 0.00503 -1.27947 Y(7) 1.09849 -0.00076 -0.00819 1.09030 Z(7) 0.03296 0.00041 -0.01186 0.02110 X(8) -1.84043 -0.00135 0.00702 -1.83341 Y(8) 1.94480 -0.00440 -0.00759 1.93720 Z(8) -0.00149 0.00001 -0.02297 -0.02446 X(9) -0.17168 0.00107 0.01226 -0.15942 Y(9) 1.13525 -0.00111 -0.00984 1.12541 Z(9) 0.02351 0.00112 -0.00829 0.01523 X(10) -3.40713 -0.00124 -0.00124 -3.40838 Y(10) -0.03939 0.00447 -0.00005 -0.03944 Z(10) 0.07268 0.00170 0.00837 0.08105 X(11) -1.24060 -0.00584 -0.00642 -1.24702 Y(11) -1.19301 -0.00221 -0.00721 -1.20021 Z(11) 0.04158 -0.00017 0.01955 0.06113 X(12) -5.29572 0.00062 -0.00072 -5.29644 Y(12) -0.95829 -0.00271 -0.00089 -0.95918 Z(12) -0.14515 0.00088 -0.00399 -0.14914 X(13) 3.54722 0.00414 0.00928 3.55651 Y(13) 2.13715 -0.00076 0.00471 2.14186 Z(13) -0.00375 0.00017 0.01940 0.01565 X(14) 1.27915 -0.00158 -0.00369 1.27546 Y(14) 1.13998 -0.00184 0.00320 1.14318 Z(14) 0.02417 -0.00048 0.00233 0.02650 X(15) 4.08284 0.00109 0.00362 4.08645 Y(15) 1.18422 0.00459 0.00281 1.18704 Z(15) -0.02468 -0.00116 0.00765 -0.01703 X(16) 1.88512 -0.00067 -0.00081 1.88431 Y(16) 0.02411 0.00122 0.00365 0.02777 Z(16) 0.00164 -0.00003 -0.00628 -0.00465 X(17) 3.86736 0.00178 -0.00646 3.86090 Y(17) -0.93763 -0.00003 0.00398 -0.93365 Z(17) -0.04652 0.00100 -0.01999 -0.06651 X(18) 1.34173 0.00064 0.00260 1.34433 Y(18) -1.12164 0.00143 0.00349 -1.11815 Z(18) -0.00415 -0.00038 -0.01495 -0.01910 X(19) 3.38640 -0.00237 -0.00103 3.38536 Y(19) 0.04407 0.00053 0.00568 0.04975 Z(19) -0.02339 -0.00190 -0.00709 -0.03048 X(20) 5.17554 0.00078 0.00352 5.17905 Y(20) 1.20066 -0.00308 -0.00088 1.19978 Z(20) -0.04918 0.00125 0.00805 -0.04113 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 40 -494.63038802 -4.87e-05 7.09e-04 2.52e-04 o 6.38e-02 1.85e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7602280973 -2.0650861568 0.1703625543 H -3.8357989280 -2.0684432980 -0.4446487066 H -0.1501720916 -1.1919816120 0.0248316444 C -4.2112623614 -1.0759329070 -0.1796418599 C -1.9236357155 -0.0632185889 0.0560651997 H -3.8460597299 0.9354782292 0.3146122272 N -1.2794700242 1.0902987114 0.0210978478 H -1.8334144991 1.9372046199 -0.0244562278 H -0.1594227057 1.1254127590 0.0152273231 C -3.4083756919 -0.0394352637 0.0810498761 N -1.2470188412 -1.2002147607 0.0611276688 H -5.2964436563 -0.9591768156 -0.1491408739 H 3.5565070838 2.1418603718 0.0156457744 O 1.2754606668 1.1431810282 0.0264956377 C 4.0864525659 1.1870367645 -0.0170312078 C 1.8843115247 0.0277656092 -0.0046459993 H 3.8608987893 -0.9336500204 -0.0665050866 O 1.3443301260 -1.1181503572 -0.0190963406 C 3.3853621353 0.0497454608 -0.0304800056 H 5.1790529372 1.1997819893 -0.0411330365 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.759948927653 -2.065192325245 0.170736306007 H -3.835519758353 -2.068549466400 -0.444274954890 H -0.149892921963 -1.192087780372 0.025205396109 C -4.210983191743 -1.076039075396 -0.179268108239 C -1.923356545838 -0.063324757359 0.056438951373 H -3.845780560301 0.935372060831 0.314985978906 N -1.279190854541 1.090192542938 0.021471599473 H -1.833135329461 1.937098451484 -0.024082476155 H -0.159143536113 1.125306590609 0.015601074780 C -3.408096522259 -0.039541432124 0.081423627779 N -1.246739671581 -1.200320929116 0.061501420491 H -5.296164486685 -0.959282983984 -0.148767122199 H 3.556786253418 2.141754203412 0.016019526105 O 1.275739836464 1.143074859755 0.026869389372 C 4.086731735487 1.186930596041 -0.016657456119 C 1.884590694353 0.027659440825 -0.004272247654 H 3.861177958909 -0.933756188808 -0.066131334917 O 1.344609295613 -1.118256525657 -0.018722588880 C 3.385641304892 0.049639292400 -0.030106253963 H 5.179332106803 1.199675820854 -0.040759284826 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:50:50 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.759948927653 -2.065192325245 0.170736306007 1.007825032230 H -3.835519758353 -2.068549466400 -0.444274954890 1.007825032230 H -0.149892921963 -1.192087780372 0.025205396109 1.007825032230 C -4.210983191743 -1.076039075396 -0.179268108239 12.000000000000 C -1.923356545838 -0.063324757359 0.056438951373 12.000000000000 H -3.845780560301 0.935372060831 0.314985978906 1.007825032230 N -1.279190854541 1.090192542938 0.021471599473 14.003074004430 H -1.833135329461 1.937098451484 -0.024082476155 1.007825032230 H -0.159143536113 1.125306590609 0.015601074780 1.007825032230 C -3.408096522259 -0.039541432124 0.081423627779 12.000000000000 N -1.246739671581 -1.200320929116 0.061501420491 14.003074004430 H -5.296164486685 -0.959282983984 -0.148767122199 1.007825032230 H 3.556786253418 2.141754203412 0.016019526105 1.007825032230 O 1.275739836464 1.143074859755 0.026869389372 15.994914619570 C 4.086731735487 1.186930596041 -0.016657456119 12.000000000000 C 1.884590694353 0.027659440825 -0.004272247654 12.000000000000 H 3.861177958909 -0.933756188808 -0.066131334917 1.007825032230 O 1.344609295613 -1.118256525657 -0.018722588880 15.994914619570 C 3.385641304892 0.049639292400 -0.030106253963 12.000000000000 H 5.179332106803 1.199675820854 -0.040759284826 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15099 B = 0.01655 C = 0.01494 [cm^-1] Rotational constants: A = 4526.42416 B = 496.04716 C = 447.74925 [MHz] Nuclear repulsion = 497.596078676584227 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421717 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4571 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9386367559E-03. Reciprocal condition number of the overlap matrix is 3.6893056649E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63131743880359 -4.94631e+02 2.53181e-04 @DF-RKS iter 1: -494.63038686125276 9.30578e-04 4.89812e-05 DIIS @DF-RKS iter 2: -494.63026967013207 1.17191e-04 1.01647e-04 ADIIS/DIIS @DF-RKS iter 3: -494.63043594101981 -1.66271e-04 5.08436e-06 DIIS @DF-RKS iter 4: -494.63043602711252 -8.60927e-08 5.01131e-06 DIIS @DF-RKS iter 5: -494.63043638913030 -3.62018e-07 1.67053e-06 DIIS @DF-RKS iter 6: -494.63043642530948 -3.61792e-08 7.01465e-07 DIIS @DF-RKS iter 7: -494.63043643357048 -8.26100e-09 1.48089e-07 DIIS @DF-RKS iter 8: -494.63043643393866 -3.68175e-10 5.63860e-08 DIIS @DF-RKS iter 9: -494.63043643398640 -4.77485e-11 1.66592e-08 DIIS @DF-RKS iter 10: -494.63043643399220 -5.79803e-12 3.25515e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999072365 ; deviation = -9.276e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077527 2A -19.077488 3A -14.352918 4A -14.352245 5A -10.308096 6A -10.263600 7A -10.240297 8A -10.238111 9A -10.170064 10A -10.165878 11A -1.021856 12A -0.986174 13A -0.934070 14A -0.886526 15A -0.815744 16A -0.748956 17A -0.674485 18A -0.613124 19A -0.597703 20A -0.559880 21A -0.543907 22A -0.502777 23A -0.490597 24A -0.480011 25A -0.448831 26A -0.435007 27A -0.426415 28A -0.415693 29A -0.400567 30A -0.385894 31A -0.379400 32A -0.345940 33A -0.311928 34A -0.275687 35A -0.249803 36A -0.242010 37A -0.241242 38A -0.233331 Virtual: 39A -0.071948 40A -0.004369 41A 0.034020 42A 0.045363 43A 0.052252 44A 0.077910 45A 0.108440 46A 0.125119 47A 0.130571 48A 0.136291 49A 0.137079 50A 0.169190 51A 0.214649 52A 0.224512 53A 0.246751 54A 0.276678 55A 0.300325 56A 0.328775 57A 0.332318 58A 0.342942 59A 0.367060 60A 0.389234 61A 0.411424 62A 0.432405 63A 0.443874 64A 0.457767 65A 0.477943 66A 0.482483 67A 0.489612 68A 0.497846 69A 0.511636 70A 0.515934 71A 0.526083 72A 0.546493 73A 0.550143 74A 0.571619 75A 0.602049 76A 0.610506 77A 0.613111 78A 0.632479 79A 0.643075 80A 0.656153 81A 0.671910 82A 0.684435 83A 0.711431 84A 0.715759 85A 0.738023 86A 0.740660 87A 0.756278 88A 0.781071 89A 0.789269 90A 0.825354 91A 0.859915 92A 0.899855 93A 0.915213 94A 0.935746 95A 0.939592 96A 0.947603 97A 0.960456 98A 0.977881 99A 0.992918 100A 1.012196 101A 1.018425 102A 1.026758 103A 1.049747 104A 1.059988 105A 1.073492 106A 1.082481 107A 1.101219 108A 1.123546 109A 1.166557 110A 1.179275 111A 1.228712 112A 1.257718 113A 1.291462 114A 1.328519 115A 1.331970 116A 1.341794 117A 1.419937 118A 1.432696 119A 1.436960 120A 1.450744 121A 1.472903 122A 1.483916 123A 1.484590 124A 1.517932 125A 1.522474 126A 1.529909 127A 1.550451 128A 1.579472 129A 1.586415 130A 1.608368 131A 1.624547 132A 1.638525 133A 1.647303 134A 1.659248 135A 1.670623 136A 1.679950 137A 1.695624 138A 1.709419 139A 1.724246 140A 1.738296 141A 1.767619 142A 1.836769 143A 1.855678 144A 1.879204 145A 1.892625 146A 1.895705 147A 1.936883 148A 1.954289 149A 1.963693 150A 1.972546 151A 2.044225 152A 2.060904 153A 2.066431 154A 2.109447 155A 2.122995 156A 2.131719 157A 2.160361 158A 2.185962 159A 2.196004 160A 2.239119 161A 2.260324 162A 2.270644 163A 2.306766 164A 2.337350 165A 2.369593 166A 2.388945 167A 2.420322 168A 2.435513 169A 2.448678 170A 2.476927 171A 2.606297 172A 2.641885 173A 2.658293 174A 2.695905 175A 2.697289 176A 2.734047 177A 2.785364 178A 2.840498 179A 2.859737 180A 2.929576 181A 2.975951 182A 3.061078 183A 3.184478 184A 3.198284 185A 3.239945 186A 3.390730 187A 3.402304 188A 3.522396 189A 3.635680 190A 3.703030 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63043643399220 => Energetics <= Nuclear Repulsion Energy = 497.5960786765842272 One-Electron Energy = -1659.5398019768822451 Two-Electron Energy = 721.7611362943033555 DFT Exchange-Correlation Energy = -54.4478494279976459 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6304364339922586 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 : 1.3675690 -3.9945881 -2.6270191 Dipole Y : -0.2173177 0.1132527 -0.1040650 Dipole Z : 0.1939445 -0.1703215 0.0236230 Magnitude : 2.6291856 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:51:32 2023 Module time: user time = 42.13 seconds = 0.70 minutes system time = 0.11 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2350.63 seconds = 39.18 minutes system time = 13.55 seconds = 0.23 minutes total time = 2374 seconds = 39.57 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:51:32 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.759948927653 -2.065192325245 0.170736306007 1.007825032230 H -3.835519758353 -2.068549466400 -0.444274954890 1.007825032230 H -0.149892921963 -1.192087780372 0.025205396109 1.007825032230 C -4.210983191743 -1.076039075396 -0.179268108239 12.000000000000 C -1.923356545838 -0.063324757359 0.056438951373 12.000000000000 H -3.845780560301 0.935372060831 0.314985978906 1.007825032230 N -1.279190854541 1.090192542938 0.021471599473 14.003074004430 H -1.833135329461 1.937098451484 -0.024082476155 1.007825032230 H -0.159143536113 1.125306590609 0.015601074780 1.007825032230 C -3.408096522259 -0.039541432124 0.081423627779 12.000000000000 N -1.246739671581 -1.200320929116 0.061501420491 14.003074004430 H -5.296164486685 -0.959282983984 -0.148767122199 1.007825032230 H 3.556786253418 2.141754203412 0.016019526105 1.007825032230 O 1.275739836464 1.143074859755 0.026869389372 15.994914619570 C 4.086731735487 1.186930596041 -0.016657456119 12.000000000000 C 1.884590694353 0.027659440825 -0.004272247654 12.000000000000 H 3.861177958909 -0.933756188808 -0.066131334917 1.007825032230 O 1.344609295613 -1.118256525657 -0.018722588880 15.994914619570 C 3.385641304892 0.049639292400 -0.030106253963 12.000000000000 H 5.179332106803 1.199675820854 -0.040759284826 1.007825032230 Nuclear repulsion = 497.596078676584227 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421717 Total Blocks = 3095 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000099495763 -0.000180316962 -0.000458247769 2 -0.000601639969 -0.000431643979 0.000143831502 3 -0.000499413856 0.000086551348 0.000036278802 4 0.000046429545 0.000036461531 0.000133867965 5 0.000294992561 0.000375673538 0.000279851465 6 0.000321278428 -0.000181146939 -0.000088723782 7 0.000054401969 -0.000016870090 -0.000065594709 8 0.000336104113 0.000194439343 -0.000002625217 9 -0.000084488370 0.000004806328 -0.000231676153 10 -0.000229755065 -0.000319864827 -0.000096485744 11 0.000587995140 0.000270666765 0.000273059370 12 -0.000001920267 0.000196472411 -0.000119282834 13 -0.000096449559 -0.000370619484 -0.000068550818 14 0.000052996134 0.000101083791 0.000059965422 15 -0.000008699783 -0.000165183226 0.000186383159 16 -0.000146863393 0.000068645601 0.000171051707 17 -0.000676724152 0.000187777234 -0.000166766764 18 0.000309866465 -0.000232148909 -0.000070356372 19 0.000370915742 -0.000215212405 0.000218299487 20 -0.000200675361 0.000481777010 -0.000131431424 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:51:47 2023 Module time: user time = 15.03 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2365.66 seconds = 39.43 minutes system time = 13.66 seconds = 0.23 minutes total time = 2389 seconds = 39.82 minutes ----------------------------------------- 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 1.000000 1.007825 -3.32582147 -3.90264789 0.32264486 1.000000 1.007825 -7.24808189 -3.90899197 -0.83955799 1.000000 1.007825 -0.28325657 -2.25271942 0.04763130 6.000000 12.000000 -7.95760495 -2.03341915 -0.33876763 6.000000 12.000000 -3.63461711 -0.11966645 0.10665416 1.000000 1.007825 -7.26747200 1.76759702 0.59523723 7.000000 14.003074 -2.41732038 2.06016533 0.04057544 1.000000 1.007825 -3.46412372 3.66058555 -0.04550928 1.000000 1.007825 -0.30073770 2.12652126 0.02948176 6.000000 12.000000 -6.44036904 -0.07472248 0.15386836 7.000000 14.003074 -2.35599653 -2.26827782 0.11622084 1.000000 1.007825 -10.00830040 -1.81278212 -0.28112912 1.000000 1.007825 6.72135191 4.04732887 0.03027252 8.000000 15.994915 2.41079890 2.16009843 0.05077579 6.000000 12.000000 7.72280373 2.24297376 -0.03147803 6.000000 12.000000 3.56136027 0.05226877 -0.00807338 1.000000 1.007825 7.29656886 -1.76454346 -0.12497011 8.000000 15.994915 2.54094331 -2.11319857 -0.03538057 6.000000 12.000000 6.39793483 0.09380467 -0.05689257 1.000000 1.007825 9.78751919 2.26705874 -0.07702389 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.325821 -1.759949 Y(1) = -3.902648 -2.065192 Z(1) = 0.322645 0.170736 X(2) = -7.248082 -3.835520 Y(2) = -3.908992 -2.068549 Z(2) = -0.839558 -0.444275 X(3) = -0.283257 -0.149893 Y(3) = -2.252719 -1.192088 Z(3) = 0.047631 0.025205 X(4) = -7.957605 -4.210983 Y(4) = -2.033419 -1.076039 Z(4) = -0.338768 -0.179268 X(5) = -3.634617 -1.923357 Y(5) = -0.119666 -0.063325 Z(5) = 0.106654 0.056439 X(6) = -7.267472 -3.845781 Y(6) = 1.767597 0.935372 Z(6) = 0.595237 0.314986 X(7) = -2.417320 -1.279191 Y(7) = 2.060165 1.090193 Z(7) = 0.040575 0.021472 X(8) = -3.464124 -1.833135 Y(8) = 3.660586 1.937098 Z(8) = -0.045509 -0.024082 X(9) = -0.300738 -0.159144 Y(9) = 2.126521 1.125307 Z(9) = 0.029482 0.015601 X(10) = -6.440369 -3.408097 Y(10) = -0.074722 -0.039541 Z(10) = 0.153868 0.081424 X(11) = -2.355997 -1.246740 Y(11) = -2.268278 -1.200321 Z(11) = 0.116221 0.061501 X(12) = -10.008300 -5.296164 Y(12) = -1.812782 -0.959283 Z(12) = -0.281129 -0.148767 X(13) = 6.721352 3.556786 Y(13) = 4.047329 2.141754 Z(13) = 0.030273 0.016020 X(14) = 2.410799 1.275740 Y(14) = 2.160098 1.143075 Z(14) = 0.050776 0.026869 X(15) = 7.722804 4.086732 Y(15) = 2.242974 1.186931 Z(15) = -0.031478 -0.016657 X(16) = 3.561360 1.884591 Y(16) = 0.052269 0.027659 Z(16) = -0.008073 -0.004272 X(17) = 7.296569 3.861178 Y(17) = -1.764543 -0.933756 Z(17) = -0.124970 -0.066131 X(18) = 2.540943 1.344609 Y(18) = -2.113199 -1.118257 Z(18) = -0.035381 -0.018723 X(19) = 6.397935 3.385641 Y(19) = 0.093805 0.049639 Z(19) = -0.056893 -0.030106 X(20) = 9.787519 5.179332 Y(20) = 2.267059 1.199676 Z(20) = -0.077024 -0.040759 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75995 -0.00082 -0.00720 -1.76715 Y(1) -2.06519 0.00149 -0.00509 -2.07028 Z(1) 0.17074 0.00378 0.05171 0.22244 X(2) -3.83552 0.00496 0.00619 -3.82933 Y(2) -2.06855 0.00356 0.01509 -2.05346 Z(2) -0.44427 -0.00118 -0.02603 -0.47031 X(3) -0.14989 0.00411 -0.01067 -0.16057 Y(3) -1.19209 -0.00071 -0.01039 -1.20247 Z(3) 0.02521 -0.00030 0.00864 0.03385 X(4) -4.21098 -0.00038 -0.00012 -4.21110 Y(4) -1.07604 -0.00030 0.00766 -1.06838 Z(4) -0.17927 -0.00110 -0.00663 -0.18589 X(5) -1.92336 -0.00243 -0.00037 -1.92373 Y(5) -0.06332 -0.00310 -0.00268 -0.06601 Z(5) 0.05644 -0.00231 0.00595 0.06239 X(6) -3.84578 -0.00265 0.00113 -3.84465 Y(6) 0.93537 0.00149 0.00083 0.93620 Z(6) 0.31499 0.00073 0.02728 0.34226 X(7) -1.27919 -0.00045 0.00600 -1.27319 Y(7) 1.09019 0.00014 -0.00774 1.08245 Z(7) 0.02147 0.00054 -0.01490 0.00657 X(8) -1.83314 -0.00277 0.00623 -1.82690 Y(8) 1.93710 -0.00160 -0.00782 1.92928 Z(8) -0.02408 0.00002 -0.03167 -0.05576 X(9) -0.15914 0.00070 0.01364 -0.14550 Y(9) 1.12531 -0.00004 -0.01017 1.11513 Z(9) 0.01560 0.00191 -0.00843 0.00717 X(10) -3.40810 0.00189 -0.00048 -3.40858 Y(10) -0.03954 0.00264 0.00378 -0.03576 Z(10) 0.08142 0.00079 0.01109 0.09251 X(11) -1.24674 -0.00484 -0.00642 -1.25316 Y(11) -1.20032 -0.00223 -0.00764 -1.20796 Z(11) 0.06150 -0.00225 0.02247 0.08397 X(12) -5.29616 0.00002 -0.00045 -5.29662 Y(12) -0.95928 -0.00162 0.00283 -0.95645 Z(12) -0.14877 0.00098 -0.00229 -0.15105 X(13) 3.55679 0.00079 0.00096 3.55775 Y(13) 2.14175 0.00305 0.00792 2.14967 Z(13) 0.01602 0.00056 0.03210 0.04812 X(14) 1.27574 -0.00044 -0.00323 1.27251 Y(14) 1.14307 -0.00083 -0.00128 1.14180 Z(14) 0.02687 -0.00049 0.00262 0.02949 X(15) 4.08673 0.00007 -0.00059 4.08614 Y(15) 1.18693 0.00136 0.00682 1.19375 Z(15) -0.01666 -0.00154 0.01074 -0.00592 X(16) 1.88459 0.00121 0.00001 1.88460 Y(16) 0.02766 -0.00057 -0.00059 0.02707 Z(16) -0.00427 -0.00141 -0.00823 -0.01250 X(17) 3.86118 0.00558 0.00250 3.86367 Y(17) -0.93376 -0.00155 0.00604 -0.92772 Z(17) -0.06613 0.00137 -0.02936 -0.09549 X(18) 1.34461 -0.00255 0.00266 1.34727 Y(18) -1.11826 0.00191 -0.00034 -1.11860 Z(18) -0.01872 0.00058 -0.01552 -0.03424 X(19) 3.38564 -0.00306 -0.00010 3.38554 Y(19) 0.04964 0.00177 0.00528 0.05492 Z(19) -0.03011 -0.00180 -0.01164 -0.04174 X(20) 5.17933 0.00165 -0.00028 5.17905 Y(20) 1.19968 -0.00397 0.00526 1.20494 Z(20) -0.04076 0.00108 0.01258 -0.02818 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 41 -494.63043643 -4.84e-05 6.77e-04 2.57e-04 o 9.77e-02 2.47e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7671475097 -2.0702829097 0.2224425899 H -3.8293332355 -2.0534551646 -0.4703066487 H -0.1605672098 -1.2024741534 0.0338485893 C -4.2111046662 -1.0683798313 -0.1858937702 C -1.9237275892 -0.0660068258 0.0623859549 H -3.8446491628 0.9362040200 0.3422620546 N -1.2731921213 1.0824498883 0.0065736750 H -1.8269038106 1.9292776475 -0.0557573122 H -0.1455020047 1.1151338512 0.0071692246 C -3.4085790991 -0.0357575081 0.0925097087 N -1.2531645651 -1.2079625671 0.0839688272 H -5.2966156048 -0.9564520486 -0.1510537697 H 3.5577492500 2.1496698894 0.0481197206 O 1.2725074966 1.1417975194 0.0294884578 C 4.0861370387 1.1937537002 -0.0059210202 C 1.8846007945 0.0270679485 -0.0125043506 H 3.8636733865 -0.9277202694 -0.0954879842 O 1.3472694232 -1.1186012850 -0.0342389106 C 3.3855429370 0.0549193596 -0.0417441451 H 5.1790517618 1.2049400910 -0.0281813947 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.766986485179 -2.070328226923 0.222796038792 H -3.829172210954 -2.053500481843 -0.469953199772 H -0.160406185303 -1.202519470689 0.034202038199 C -4.210943641657 -1.068425148562 -0.185540321335 C -1.923566564653 -0.066052143070 0.062739403806 H -3.844488138279 0.936158702776 0.342615503452 N -1.273031096769 1.082404571007 0.006927123846 H -1.826742786119 1.929232330204 -0.055403863343 H -0.145340980231 1.115088533899 0.007522673475 C -3.408418074562 -0.035802825381 0.092863157605 N -1.253003540561 -1.208007884334 0.084322276086 H -5.296454580301 -0.956497365837 -0.150700320831 H 3.557910274514 2.149624572150 0.048473169500 O 1.272668521129 1.141752202129 0.029841906661 C 4.086298063186 1.193708382992 -0.005567571328 C 1.884761819008 0.027022631287 -0.012150901719 H 3.863834411054 -0.927765586643 -0.095134535283 O 1.347430447744 -1.118646602298 -0.033885461670 C 3.385703961560 0.054874042395 -0.041390696194 H 5.179212786352 1.204894773767 -0.027827945853 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:51:47 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.766986485179 -2.070328226923 0.222796038792 1.007825032230 H -3.829172210954 -2.053500481843 -0.469953199772 1.007825032230 H -0.160406185303 -1.202519470689 0.034202038199 1.007825032230 C -4.210943641657 -1.068425148562 -0.185540321335 12.000000000000 C -1.923566564653 -0.066052143070 0.062739403806 12.000000000000 H -3.844488138279 0.936158702776 0.342615503452 1.007825032230 N -1.273031096769 1.082404571007 0.006927123846 14.003074004430 H -1.826742786119 1.929232330204 -0.055403863343 1.007825032230 H -0.145340980231 1.115088533899 0.007522673475 1.007825032230 C -3.408418074562 -0.035802825381 0.092863157605 12.000000000000 N -1.253003540561 -1.208007884334 0.084322276086 14.003074004430 H -5.296454580301 -0.956497365837 -0.150700320831 1.007825032230 H 3.557910274514 2.149624572150 0.048473169500 1.007825032230 O 1.272668521129 1.141752202129 0.029841906661 15.994914619570 C 4.086298063186 1.193708382992 -0.005567571328 12.000000000000 C 1.884761819008 0.027022631287 -0.012150901719 12.000000000000 H 3.863834411054 -0.927765586643 -0.095134535283 1.007825032230 O 1.347430447744 -1.118646602298 -0.033885461670 15.994914619570 C 3.385703961560 0.054874042395 -0.041390696194 12.000000000000 H 5.179212786352 1.204894773767 -0.027827945853 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15096 B = 0.01654 C = 0.01494 [cm^-1] Rotational constants: A = 4525.80849 B = 495.89929 C = 447.77965 [MHz] Nuclear repulsion = 497.503111704696664 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421752 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4404 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9554979233E-03. Reciprocal condition number of the overlap matrix is 3.7226726609E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62564444657374 -4.94626e+02 2.99607e-04 @DF-RKS iter 1: -494.63042484680119 -4.78040e-03 4.89355e-05 DIIS @DF-RKS iter 2: -494.63034544618472 7.94006e-05 9.02064e-05 DIIS @DF-RKS iter 3: -494.63047682459336 -1.31378e-04 9.27569e-06 DIIS @DF-RKS iter 4: -494.63047802028325 -1.19569e-06 4.61056e-06 DIIS @DF-RKS iter 5: -494.63047832740773 -3.07124e-07 2.01437e-06 DIIS @DF-RKS iter 6: -494.63047838420556 -5.67978e-08 8.06983e-07 DIIS @DF-RKS iter 7: -494.63047839349662 -9.29106e-09 2.91470e-07 DIIS @DF-RKS iter 8: -494.63047839465384 -1.15722e-09 7.87987e-08 DIIS @DF-RKS iter 9: -494.63047839474655 -9.27116e-11 2.81450e-08 DIIS @DF-RKS iter 10: -494.63047839475928 -1.27329e-11 1.07788e-08 DIIS @DF-RKS iter 11: -494.63047839476036 -1.08002e-12 2.30944e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999190946 ; deviation = -8.091e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078360 2A -19.077709 3A -14.352944 4A -14.351815 5A -10.307760 6A -10.264071 7A -10.240005 8A -10.237718 9A -10.170804 10A -10.166571 11A -1.022367 12A -0.985576 13A -0.934552 14A -0.885843 15A -0.815351 16A -0.748937 17A -0.673564 18A -0.612467 19A -0.597899 20A -0.559898 21A -0.543312 22A -0.502543 23A -0.490572 24A -0.479816 25A -0.448586 26A -0.435110 27A -0.425567 28A -0.415543 29A -0.400398 30A -0.386348 31A -0.379134 32A -0.346395 33A -0.311723 34A -0.275394 35A -0.249923 36A -0.242561 37A -0.241900 38A -0.233485 Virtual: 39A -0.071376 40A -0.004968 41A 0.034602 42A 0.046112 43A 0.051077 44A 0.078349 45A 0.108013 46A 0.124451 47A 0.130072 48A 0.135006 49A 0.136352 50A 0.168993 51A 0.214254 52A 0.225006 53A 0.246537 54A 0.276335 55A 0.300013 56A 0.329288 57A 0.331854 58A 0.340829 59A 0.365891 60A 0.388902 61A 0.411441 62A 0.433075 63A 0.443474 64A 0.458182 65A 0.477643 66A 0.482225 67A 0.489442 68A 0.497982 69A 0.511287 70A 0.516791 71A 0.525882 72A 0.545303 73A 0.550559 74A 0.571267 75A 0.602762 76A 0.610247 77A 0.613418 78A 0.631921 79A 0.642289 80A 0.655654 81A 0.671361 82A 0.682868 83A 0.710246 84A 0.714872 85A 0.736783 86A 0.737252 87A 0.757069 88A 0.780136 89A 0.788879 90A 0.821931 91A 0.858057 92A 0.900402 93A 0.915519 94A 0.936436 95A 0.940139 96A 0.947020 97A 0.957810 98A 0.977651 99A 0.994554 100A 1.012849 101A 1.017355 102A 1.028657 103A 1.050391 104A 1.060341 105A 1.072723 106A 1.082889 107A 1.100558 108A 1.125496 109A 1.167265 110A 1.178624 111A 1.228378 112A 1.258149 113A 1.290790 114A 1.328699 115A 1.329696 116A 1.340132 117A 1.416278 118A 1.434117 119A 1.436633 120A 1.450366 121A 1.473846 122A 1.483488 123A 1.486313 124A 1.517581 125A 1.521528 126A 1.529582 127A 1.548532 128A 1.578703 129A 1.586870 130A 1.607051 131A 1.621850 132A 1.637526 133A 1.644450 134A 1.659191 135A 1.668887 136A 1.680878 137A 1.694364 138A 1.708606 139A 1.723400 140A 1.738177 141A 1.767653 142A 1.833893 143A 1.854875 144A 1.877554 145A 1.891883 146A 1.896098 147A 1.936601 148A 1.953933 149A 1.962003 150A 1.971453 151A 2.045602 152A 2.061271 153A 2.064823 154A 2.109082 155A 2.122436 156A 2.129253 157A 2.160222 158A 2.185569 159A 2.193377 160A 2.237793 161A 2.259195 162A 2.268538 163A 2.302764 164A 2.337698 165A 2.364455 166A 2.384976 167A 2.421397 168A 2.434773 169A 2.448110 170A 2.474897 171A 2.607091 172A 2.641498 173A 2.656112 174A 2.694067 175A 2.695230 176A 2.736225 177A 2.784316 178A 2.838977 179A 2.858878 180A 2.927948 181A 2.975694 182A 3.057428 183A 3.180864 184A 3.198173 185A 3.237783 186A 3.387495 187A 3.403382 188A 3.521755 189A 3.626141 190A 3.711568 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63047839476036 => Energetics <= Nuclear Repulsion Energy = 497.5031117046966642 One-Electron Energy = -1659.3590795725820044 Two-Electron Energy = 721.6695778817434075 DFT Exchange-Correlation Energy = -54.4440884086185264 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6304783947604164 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 : 1.3747376 -3.9817875 -2.6070500 Dipole Y : -0.2231563 0.1170856 -0.1060707 Dipole Z : 0.1738874 -0.1347274 0.0391600 Magnitude : 2.6095007 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:52:33 2023 Module time: user time = 45.09 seconds = 0.75 minutes system time = 0.12 seconds = 0.00 minutes total time = 46 seconds = 0.77 minutes Total time: user time = 2410.89 seconds = 40.18 minutes system time = 13.78 seconds = 0.23 minutes total time = 2435 seconds = 40.58 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:52:33 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.766986485179 -2.070328226923 0.222796038792 1.007825032230 H -3.829172210954 -2.053500481843 -0.469953199772 1.007825032230 H -0.160406185303 -1.202519470689 0.034202038199 1.007825032230 C -4.210943641657 -1.068425148562 -0.185540321335 12.000000000000 C -1.923566564653 -0.066052143070 0.062739403806 12.000000000000 H -3.844488138279 0.936158702776 0.342615503452 1.007825032230 N -1.273031096769 1.082404571007 0.006927123846 14.003074004430 H -1.826742786119 1.929232330204 -0.055403863343 1.007825032230 H -0.145340980231 1.115088533899 0.007522673475 1.007825032230 C -3.408418074562 -0.035802825381 0.092863157605 12.000000000000 N -1.253003540561 -1.208007884334 0.084322276086 14.003074004430 H -5.296454580301 -0.956497365837 -0.150700320831 1.007825032230 H 3.557910274514 2.149624572150 0.048473169500 1.007825032230 O 1.272668521129 1.141752202129 0.029841906661 15.994914619570 C 4.086298063186 1.193708382992 -0.005567571328 12.000000000000 C 1.884761819008 0.027022631287 -0.012150901719 12.000000000000 H 3.863834411054 -0.927765586643 -0.095134535283 1.007825032230 O 1.347430447744 -1.118646602298 -0.033885461670 15.994914619570 C 3.385703961560 0.054874042395 -0.041390696194 12.000000000000 H 5.179212786352 1.204894773767 -0.027827945853 1.007825032230 Nuclear repulsion = 497.503111704696664 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421752 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000590483277 -0.001778151813 -0.000197677581 2 -0.000227503584 -0.000538725951 0.000080388954 3 -0.000071031996 0.000100684146 0.000027717464 4 -0.000422898387 0.000042615608 0.000024923747 5 0.000201169174 0.000045256599 0.000013396335 6 0.000079504648 -0.000005158699 -0.000092662894 7 0.000511688375 0.000065970105 -0.000036643648 8 -0.000011456060 0.000417375998 -0.000041045782 9 0.000018842982 -0.000142883882 -0.000195253463 10 -0.000083948892 0.000288813289 0.000064794886 11 0.000769034807 0.001293152744 0.000218642925 12 0.000000222152 0.000146596956 -0.000020847260 13 -0.000294281017 0.000401142378 0.000108849673 14 -0.000183213683 0.000036257329 0.000069793857 15 0.000862075917 0.000778096098 -0.000011710032 16 -0.000225377600 -0.000006528164 0.000210706143 17 -0.000371918285 -0.000560665732 -0.000146815803 18 0.000506569799 -0.000109568389 -0.000122749460 19 -0.000507004176 -0.000941301469 0.000085759596 20 -0.000042239964 0.000352188668 -0.000039430867 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:52:48 2023 Module time: user time = 14.94 seconds = 0.25 minutes system time = 0.13 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2425.83 seconds = 40.43 minutes system time = 13.91 seconds = 0.23 minutes total time = 2450 seconds = 40.83 minutes ----------------------------------------- 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 1.000000 1.007825 -3.33912052 -3.91235334 0.42102350 1.000000 1.007825 -7.23608677 -3.88055351 -0.88808284 1.000000 1.007825 -0.30312376 -2.27243246 0.06463249 6.000000 12.000000 -7.95753021 -2.01903092 -0.35062039 6.000000 12.000000 -3.63501399 -0.12482046 0.11856029 1.000000 1.007825 -7.26502967 1.76908356 0.64744947 7.000000 14.003074 -2.40568012 2.04544820 0.01309037 1.000000 1.007825 -3.45204357 3.64572074 -0.10469813 1.000000 1.007825 -0.27465465 2.10721193 0.01421579 6.000000 12.000000 -6.44097668 -0.06765753 0.17548594 7.000000 14.003074 -2.36783353 -2.28280406 0.15934601 1.000000 1.007825 -10.00884859 -1.80751806 -0.28478233 1.000000 1.007825 6.72347600 4.06220171 0.09160101 8.000000 15.994915 2.40499495 2.15759897 0.05639303 6.000000 12.000000 7.72198421 2.25578192 -0.01052118 6.000000 12.000000 3.56168365 0.05106537 -0.02296188 1.000000 1.007825 7.30158883 -1.75322287 -0.17977822 8.000000 15.994915 2.54627452 -2.11393571 -0.06403424 6.000000 12.000000 6.39805323 0.10369691 -0.07821708 1.000000 1.007825 9.78729371 2.27692113 -0.05258720 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.339121 -1.766986 Y(1) = -3.912353 -2.070328 Z(1) = 0.421023 0.222796 X(2) = -7.236087 -3.829172 Y(2) = -3.880554 -2.053500 Z(2) = -0.888083 -0.469953 X(3) = -0.303124 -0.160406 Y(3) = -2.272432 -1.202519 Z(3) = 0.064632 0.034202 X(4) = -7.957530 -4.210944 Y(4) = -2.019031 -1.068425 Z(4) = -0.350620 -0.185540 X(5) = -3.635014 -1.923567 Y(5) = -0.124820 -0.066052 Z(5) = 0.118560 0.062739 X(6) = -7.265030 -3.844488 Y(6) = 1.769084 0.936159 Z(6) = 0.647449 0.342616 X(7) = -2.405680 -1.273031 Y(7) = 2.045448 1.082405 Z(7) = 0.013090 0.006927 X(8) = -3.452044 -1.826743 Y(8) = 3.645721 1.929232 Z(8) = -0.104698 -0.055404 X(9) = -0.274655 -0.145341 Y(9) = 2.107212 1.115089 Z(9) = 0.014216 0.007523 X(10) = -6.440977 -3.408418 Y(10) = -0.067658 -0.035803 Z(10) = 0.175486 0.092863 X(11) = -2.367834 -1.253004 Y(11) = -2.282804 -1.208008 Z(11) = 0.159346 0.084322 X(12) = -10.008849 -5.296455 Y(12) = -1.807518 -0.956497 Z(12) = -0.284782 -0.150700 X(13) = 6.723476 3.557910 Y(13) = 4.062202 2.149625 Z(13) = 0.091601 0.048473 X(14) = 2.404995 1.272669 Y(14) = 2.157599 1.141752 Z(14) = 0.056393 0.029842 X(15) = 7.721984 4.086298 Y(15) = 2.255782 1.193708 Z(15) = -0.010521 -0.005568 X(16) = 3.561684 1.884762 Y(16) = 0.051065 0.027023 Z(16) = -0.022962 -0.012151 X(17) = 7.301589 3.863834 Y(17) = -1.753223 -0.927766 Z(17) = -0.179778 -0.095135 X(18) = 2.546275 1.347430 Y(18) = -2.113936 -1.118647 Z(18) = -0.064034 -0.033885 X(19) = 6.398053 3.385704 Y(19) = 0.103697 0.054874 Z(19) = -0.078217 -0.041391 X(20) = 9.787294 5.179213 Y(20) = 2.276921 1.204895 Z(20) = -0.052587 -0.027828 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.76699 0.00486 -0.00469 -1.77168 Y(1) -2.07033 0.01465 0.00060 -2.06972 Z(1) 0.22280 0.00163 -0.00647 0.21633 X(2) -3.82917 0.00187 0.01928 -3.80989 Y(2) -2.05350 0.00444 0.00277 -2.05073 Z(2) -0.46995 -0.00066 0.00116 -0.46880 X(3) -0.16041 0.00059 -0.00535 -0.16575 Y(3) -1.20252 -0.00083 -0.00284 -1.20536 Z(3) 0.03420 -0.00023 -0.00132 0.03288 X(4) -4.21094 0.00348 0.00469 -4.20626 Y(4) -1.06843 -0.00035 -0.00437 -1.07280 Z(4) -0.18554 -0.00021 0.00063 -0.18491 X(5) -1.92357 -0.00166 -0.00223 -1.92579 Y(5) -0.06605 -0.00037 -0.00195 -0.06800 Z(5) 0.06274 -0.00011 -0.00073 0.06201 X(6) -3.84449 -0.00066 -0.00658 -3.85107 Y(6) 0.93616 0.00004 -0.00307 0.93309 Z(6) 0.34262 0.00076 0.00023 0.34284 X(7) -1.27303 -0.00422 0.00060 -1.27243 Y(7) 1.08240 -0.00054 -0.00533 1.07708 Z(7) 0.00693 0.00030 0.00397 0.01090 X(8) -1.82674 0.00009 -0.00090 -1.82765 Y(8) 1.92923 -0.00344 -0.00755 1.92168 Z(8) -0.05540 0.00034 0.01010 -0.04530 X(9) -0.14534 -0.00016 0.00479 -0.14055 Y(9) 1.11509 0.00118 -0.00374 1.11135 Z(9) 0.00752 0.00161 0.00538 0.01290 X(10) -3.40842 0.00069 -0.00214 -3.41055 Y(10) -0.03580 -0.00238 -0.00037 -0.03617 Z(10) 0.09286 -0.00053 0.00033 0.09319 X(11) -1.25300 -0.00634 -0.00463 -1.25763 Y(11) -1.20801 -0.01065 -0.00268 -1.21069 Z(11) 0.08432 -0.00180 -0.00478 0.07954 X(12) -5.29645 -0.00000 0.00343 -5.29302 Y(12) -0.95650 -0.00121 -0.01737 -0.97387 Z(12) -0.15070 0.00017 0.00126 -0.14944 X(13) 3.55791 0.00242 0.02269 3.58060 Y(13) 2.14962 -0.00330 0.00115 2.15077 Z(13) 0.04847 -0.00090 -0.01225 0.03623 X(14) 1.27267 0.00151 -0.00019 1.27248 Y(14) 1.14175 -0.00030 0.00581 1.14757 Z(14) 0.02984 -0.00058 -0.00059 0.02925 X(15) 4.08630 -0.00710 0.00853 4.09483 Y(15) 1.19371 -0.00641 -0.00491 1.18880 Z(15) -0.00557 0.00010 -0.00482 -0.01039 X(16) 1.88476 0.00186 -0.00128 1.88348 Y(16) 0.02702 0.00005 0.00519 0.03221 Z(16) -0.01215 -0.00174 0.00032 -0.01183 X(17) 3.86383 0.00306 -0.00265 3.86119 Y(17) -0.92777 0.00462 0.00319 -0.92457 Z(17) -0.09513 0.00121 0.01452 -0.08062 X(18) 1.34743 -0.00417 -0.00403 1.34340 Y(18) -1.11865 0.00090 0.00702 -1.11163 Z(18) -0.03389 0.00101 0.00050 -0.03339 X(19) 3.38570 0.00418 -0.00135 3.38435 Y(19) 0.05487 0.00776 0.00292 0.05780 Z(19) -0.04139 -0.00071 0.00320 -0.03819 X(20) 5.17921 0.00035 0.00909 5.18830 Y(20) 1.20489 -0.00290 -0.02157 1.18333 Z(20) -0.02783 0.00032 0.00048 -0.02735 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 42 -494.63047839 -4.20e-05 1.78e-03 4.25e-04 o 4.29e-02 1.32e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7716771302 -2.0697238124 0.2163253445 H -3.8098934488 -2.0507294728 -0.4687965166 H -0.1657537668 -1.2053622431 0.0328849611 C -4.2062577778 -1.0727974359 -0.1849133151 C -1.9257917111 -0.0680024937 0.0620077501 H -3.8510706308 0.9330927423 0.3428438705 N -1.2724346399 1.0770795449 0.0109006708 H -1.8276467836 1.9216783381 -0.0453047188 H -0.1405479230 1.1113530448 0.0129049532 C -3.4105542076 -0.0361735982 0.0931934750 N -1.2576305438 -1.2106914287 0.0795441478 H -5.2930223796 -0.9738692509 -0.1494443180 H 3.5805990155 2.1507708697 0.0362253044 O 1.2724801131 1.1475651234 0.0292540071 C 4.0948320507 1.1887992390 -0.0103856561 C 1.8834837422 0.0322142263 -0.0118309101 H 3.8611858465 -0.9245741815 -0.0806177084 O 1.3434017218 -1.1116298467 -0.0333902345 C 3.3843497533 0.0577963869 -0.0381930851 H 5.1882997159 1.1833292997 -0.0273493181 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.771608399409 -2.069740706725 0.216413059037 H -3.809824717994 -2.050746367144 -0.468708802059 H -0.165685035981 -1.205379137424 0.032972675721 C -4.206189046997 -1.072814330201 -0.184825600558 C -1.925722980329 -0.068019388009 0.062095464713 H -3.851001900012 0.933075848033 0.342931585077 N -1.272365909107 1.077062650569 0.010988385385 H -1.827578052737 1.921661443765 -0.045217004271 H -0.140479192207 1.111336150525 0.012992667782 C -3.410485476777 -0.036190492526 0.093281189546 N -1.257561813013 -1.210708323046 0.079631862401 H -5.292953648824 -0.973886145179 -0.149356603436 H 3.580667746338 2.150753975394 0.036313018942 O 1.272548843884 1.147548229132 0.029341721649 C 4.094900781559 1.188782344747 -0.010297941533 C 1.883552473050 0.032197332034 -0.011743195553 H 3.861254577359 -0.924591075785 -0.080529993851 O 1.343470452646 -1.111646740959 -0.033302519930 C 3.384418484076 0.057779492620 -0.038105370518 H 5.188368446721 1.183312405376 -0.027261603566 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:52:48 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.771608399409 -2.069740706725 0.216413059037 1.007825032230 H -3.809824717994 -2.050746367144 -0.468708802059 1.007825032230 H -0.165685035981 -1.205379137424 0.032972675721 1.007825032230 C -4.206189046997 -1.072814330201 -0.184825600558 12.000000000000 C -1.925722980329 -0.068019388009 0.062095464713 12.000000000000 H -3.851001900012 0.933075848033 0.342931585077 1.007825032230 N -1.272365909107 1.077062650569 0.010988385385 14.003074004430 H -1.827578052737 1.921661443765 -0.045217004271 1.007825032230 H -0.140479192207 1.111336150525 0.012992667782 1.007825032230 C -3.410485476777 -0.036190492526 0.093281189546 12.000000000000 N -1.257561813013 -1.210708323046 0.079631862401 14.003074004430 H -5.292953648824 -0.973886145179 -0.149356603436 1.007825032230 H 3.580667746338 2.150753975394 0.036313018942 1.007825032230 O 1.272548843884 1.147548229132 0.029341721649 15.994914619570 C 4.094900781559 1.188782344747 -0.010297941533 12.000000000000 C 1.883552473050 0.032197332034 -0.011743195553 12.000000000000 H 3.861254577359 -0.924591075785 -0.080529993851 1.007825032230 O 1.343470452646 -1.111646740959 -0.033302519930 15.994914619570 C 3.384418484076 0.057779492620 -0.038105370518 12.000000000000 H 5.188368446721 1.183312405376 -0.027261603566 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15164 B = 0.01653 C = 0.01493 [cm^-1] Rotational constants: A = 4545.90559 B = 495.50838 C = 447.63367 [MHz] Nuclear repulsion = 497.650350897455723 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421738 Total Blocks = 3094 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48658 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4515 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9376005141E-03. Reciprocal condition number of the overlap matrix is 3.6811430137E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63658129160291 -4.94637e+02 1.21665e-04 @DF-RKS iter 1: -494.63047769782060 6.10359e-03 2.24616e-05 DIIS @DF-RKS iter 2: -494.63046461238815 1.30854e-05 3.77816e-05 DIIS @DF-RKS iter 3: -494.63048819617154 -2.35838e-05 6.28394e-06 DIIS @DF-RKS iter 4: -494.63048877363548 -5.77464e-07 2.11909e-06 DIIS @DF-RKS iter 5: -494.63048883649259 -6.28571e-08 1.02823e-06 DIIS @DF-RKS iter 6: -494.63048885099033 -1.44977e-08 3.34333e-07 DIIS @DF-RKS iter 7: -494.63048885233161 -1.34128e-09 1.73416e-07 DIIS @DF-RKS iter 8: -494.63048885277641 -4.44800e-10 2.91787e-08 DIIS @DF-RKS iter 9: -494.63048885278732 -1.09139e-11 1.43375e-08 DIIS @DF-RKS iter 10: -494.63048885279210 -4.77485e-12 3.97421e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999230518 ; deviation = -7.695e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078941 2A -19.077877 3A -14.352293 4A -14.351108 5A -10.307097 6A -10.264474 7A -10.239601 8A -10.237220 9A -10.170863 10A -10.166540 11A -1.022956 12A -0.985931 13A -0.934941 14A -0.886028 15A -0.815597 16A -0.749683 17A -0.673023 18A -0.612537 19A -0.598477 20A -0.560481 21A -0.543091 22A -0.502719 23A -0.490663 24A -0.479926 25A -0.448759 26A -0.435022 27A -0.425748 28A -0.415893 29A -0.400727 30A -0.386744 31A -0.379407 32A -0.346772 33A -0.311716 34A -0.275129 35A -0.250484 36A -0.242881 37A -0.242485 38A -0.233732 Virtual: 39A -0.070919 40A -0.005126 41A 0.035347 42A 0.046522 43A 0.051774 44A 0.078679 45A 0.107424 46A 0.124713 47A 0.130099 48A 0.136096 49A 0.136757 50A 0.169186 51A 0.214144 52A 0.225321 53A 0.246863 54A 0.276403 55A 0.300220 56A 0.329519 57A 0.331812 58A 0.341307 59A 0.366006 60A 0.388403 61A 0.411681 62A 0.433397 63A 0.443418 64A 0.458808 65A 0.478486 66A 0.482447 67A 0.489000 68A 0.498836 69A 0.511617 70A 0.517049 71A 0.526445 72A 0.545266 73A 0.550393 74A 0.570916 75A 0.603477 76A 0.610602 77A 0.613618 78A 0.632466 79A 0.642654 80A 0.655592 81A 0.671988 82A 0.683014 83A 0.710670 84A 0.715124 85A 0.736741 86A 0.737827 87A 0.757810 88A 0.780263 89A 0.789313 90A 0.821895 91A 0.858753 92A 0.899844 93A 0.916794 94A 0.936532 95A 0.938983 96A 0.947109 97A 0.959006 98A 0.978487 99A 0.994789 100A 1.013477 101A 1.017809 102A 1.028702 103A 1.049928 104A 1.060776 105A 1.073670 106A 1.082483 107A 1.102571 108A 1.126674 109A 1.167328 110A 1.180250 111A 1.228149 112A 1.260128 113A 1.290542 114A 1.326527 115A 1.330351 116A 1.340902 117A 1.416191 118A 1.432975 119A 1.436987 120A 1.450006 121A 1.474211 122A 1.482957 123A 1.487624 124A 1.517088 125A 1.521318 126A 1.530937 127A 1.547842 128A 1.578310 129A 1.587214 130A 1.608019 131A 1.622622 132A 1.636978 133A 1.644967 134A 1.659986 135A 1.669486 136A 1.681306 137A 1.696224 138A 1.712000 139A 1.723766 140A 1.738581 141A 1.767763 142A 1.832956 143A 1.856497 144A 1.877941 145A 1.891765 146A 1.898028 147A 1.936787 148A 1.955176 149A 1.963193 150A 1.973455 151A 2.046980 152A 2.062276 153A 2.065519 154A 2.110337 155A 2.123990 156A 2.130918 157A 2.162355 158A 2.186791 159A 2.196093 160A 2.237088 161A 2.260568 162A 2.269164 163A 2.302508 164A 2.338695 165A 2.364982 166A 2.386514 167A 2.422765 168A 2.435742 169A 2.448538 170A 2.476435 171A 2.609054 172A 2.644216 173A 2.658155 174A 2.694815 175A 2.697198 176A 2.737169 177A 2.786873 178A 2.839342 179A 2.861327 180A 2.931567 181A 2.976283 182A 3.056705 183A 3.181333 184A 3.197950 185A 3.241380 186A 3.387617 187A 3.405549 188A 3.522731 189A 3.628010 190A 3.713056 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63048885279210 => Energetics <= Nuclear Repulsion Energy = 497.6503508974557235 One-Electron Energy = -1659.6396605877680486 Two-Electron Energy = 721.8084860637892461 DFT Exchange-Correlation Energy = -54.4496652262689906 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6304888527921548 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 : 1.3541961 -3.9444904 -2.5902943 Dipole Y : -0.1848230 0.0716175 -0.1132055 Dipole Z : 0.1678489 -0.1216386 0.0462103 Magnitude : 2.5931787 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:53:30 2023 Module time: user time = 42.12 seconds = 0.70 minutes system time = 0.13 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2468.10 seconds = 41.14 minutes system time = 14.05 seconds = 0.23 minutes total time = 2492 seconds = 41.53 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:53:30 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.771608399409 -2.069740706725 0.216413059037 1.007825032230 H -3.809824717994 -2.050746367144 -0.468708802059 1.007825032230 H -0.165685035981 -1.205379137424 0.032972675721 1.007825032230 C -4.206189046997 -1.072814330201 -0.184825600558 12.000000000000 C -1.925722980329 -0.068019388009 0.062095464713 12.000000000000 H -3.851001900012 0.933075848033 0.342931585077 1.007825032230 N -1.272365909107 1.077062650569 0.010988385385 14.003074004430 H -1.827578052737 1.921661443765 -0.045217004271 1.007825032230 H -0.140479192207 1.111336150525 0.012992667782 1.007825032230 C -3.410485476777 -0.036190492526 0.093281189546 12.000000000000 N -1.257561813013 -1.210708323046 0.079631862401 14.003074004430 H -5.292953648824 -0.973886145179 -0.149356603436 1.007825032230 H 3.580667746338 2.150753975394 0.036313018942 1.007825032230 O 1.272548843884 1.147548229132 0.029341721649 15.994914619570 C 4.094900781559 1.188782344747 -0.010297941533 12.000000000000 C 1.883552473050 0.032197332034 -0.011743195553 12.000000000000 H 3.861254577359 -0.924591075785 -0.080529993851 1.007825032230 O 1.343470452646 -1.111646740959 -0.033302519930 15.994914619570 C 3.384418484076 0.057779492620 -0.038105370518 12.000000000000 H 5.188368446721 1.183312405376 -0.027261603566 1.007825032230 Nuclear repulsion = 497.650350897455723 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421738 Total Blocks = 3094 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000532497496 0.000523108187 -0.000566250547 2 0.000144720710 0.000562823063 0.000398869376 3 0.000265412060 -0.000163931060 0.000151695748 4 0.000167415306 0.000295817229 0.000013249181 5 0.000480839155 0.000119077881 -0.000310469763 6 -0.000131968908 -0.000485185759 -0.000250293897 7 -0.000716369632 -0.000569079922 -0.000158980800 8 0.000295926637 -0.001024214836 0.000092875720 9 0.000368222414 -0.000313921426 0.000076953454 10 -0.000399470702 0.000185159291 0.000024228738 11 -0.000892583795 0.000492166861 0.000472667693 12 -0.000123642091 0.000023516106 0.000068878401 13 0.000319694801 -0.000683063610 0.000171858350 14 0.000064742909 -0.000516802199 0.000025418302 15 -0.000427356425 0.000127683497 -0.000347828442 16 -0.000148985353 -0.000056137327 0.000105817962 17 -0.000324692790 0.000556428992 0.000053108046 18 -0.000005049443 0.000349580607 -0.000147906988 19 0.000209725880 0.000465841202 0.000040860460 20 0.000239466618 -0.000001026092 0.000087995397 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:53:45 2023 Module time: user time = 14.97 seconds = 0.25 minutes system time = 0.13 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2483.07 seconds = 41.38 minutes system time = 14.18 seconds = 0.24 minutes total time = 2507 seconds = 41.78 minutes ----------------------------------------- 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 1.000000 1.007825 -3.34785468 -3.91124309 0.40896141 1.000000 1.007825 -7.19952530 -3.87534899 -0.88573127 1.000000 1.007825 -0.31309934 -2.27783645 0.06230933 6.000000 12.000000 -7.94854533 -2.02732527 -0.34926977 6.000000 12.000000 -3.63908903 -0.12853801 0.11734342 1.000000 1.007825 -7.27733890 1.76325781 0.64804678 7.000000 14.003074 -2.40442310 2.03535343 0.02076504 1.000000 1.007825 -3.45362199 3.63141383 -0.08544775 1.000000 1.007825 -0.26546720 2.10012096 0.02455258 6.000000 12.000000 -6.44488351 -0.06839012 0.17627590 7.000000 14.003074 -2.37644741 -2.28790715 0.15048241 1.000000 1.007825 -10.00223279 -1.84037809 -0.28224308 1.000000 1.007825 6.76648139 4.06433598 0.06862166 8.000000 15.994915 2.40476880 2.16855187 0.05544782 6.000000 12.000000 7.73824099 2.24647305 -0.01946029 6.000000 12.000000 3.55939832 0.06084414 -0.02219142 1.000000 1.007825 7.29671365 -1.74722391 -0.15217963 8.000000 15.994915 2.53879121 -2.10070789 -0.06293264 6.000000 12.000000 6.39562403 0.10918742 -0.07200871 1.000000 1.007825 9.80459540 2.23613637 -0.05151696 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.347855 -1.771608 Y(1) = -3.911243 -2.069741 Z(1) = 0.408961 0.216413 X(2) = -7.199525 -3.809825 Y(2) = -3.875349 -2.050746 Z(2) = -0.885731 -0.468709 X(3) = -0.313099 -0.165685 Y(3) = -2.277836 -1.205379 Z(3) = 0.062309 0.032973 X(4) = -7.948545 -4.206189 Y(4) = -2.027325 -1.072814 Z(4) = -0.349270 -0.184826 X(5) = -3.639089 -1.925723 Y(5) = -0.128538 -0.068019 Z(5) = 0.117343 0.062095 X(6) = -7.277339 -3.851002 Y(6) = 1.763258 0.933076 Z(6) = 0.648047 0.342932 X(7) = -2.404423 -1.272366 Y(7) = 2.035353 1.077063 Z(7) = 0.020765 0.010988 X(8) = -3.453622 -1.827578 Y(8) = 3.631414 1.921661 Z(8) = -0.085448 -0.045217 X(9) = -0.265467 -0.140479 Y(9) = 2.100121 1.111336 Z(9) = 0.024553 0.012993 X(10) = -6.444884 -3.410485 Y(10) = -0.068390 -0.036190 Z(10) = 0.176276 0.093281 X(11) = -2.376447 -1.257562 Y(11) = -2.287907 -1.210708 Z(11) = 0.150482 0.079632 X(12) = -10.002233 -5.292954 Y(12) = -1.840378 -0.973886 Z(12) = -0.282243 -0.149357 X(13) = 6.766481 3.580668 Y(13) = 4.064336 2.150754 Z(13) = 0.068622 0.036313 X(14) = 2.404769 1.272549 Y(14) = 2.168552 1.147548 Z(14) = 0.055448 0.029342 X(15) = 7.738241 4.094901 Y(15) = 2.246473 1.188782 Z(15) = -0.019460 -0.010298 X(16) = 3.559398 1.883552 Y(16) = 0.060844 0.032197 Z(16) = -0.022191 -0.011743 X(17) = 7.296714 3.861255 Y(17) = -1.747224 -0.924591 Z(17) = -0.152180 -0.080530 X(18) = 2.538791 1.343470 Y(18) = -2.100708 -1.111647 Z(18) = -0.062933 -0.033303 X(19) = 6.395624 3.384418 Y(19) = 0.109187 0.057779 Z(19) = -0.072009 -0.038105 X(20) = 9.804595 5.188368 Y(20) = 2.236136 1.183312 Z(20) = -0.051517 -0.027262 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77161 -0.00439 -0.00502 -1.77662 Y(1) -2.06974 -0.00431 -0.00122 -2.07096 Z(1) 0.21641 0.00467 0.03921 0.25562 X(2) -3.80982 -0.00119 -0.00317 -3.81299 Y(2) -2.05075 -0.00464 0.00792 -2.04283 Z(2) -0.46871 -0.00329 -0.01959 -0.48830 X(3) -0.16569 -0.00219 -0.00634 -0.17203 Y(3) -1.20538 0.00135 -0.00632 -1.21170 Z(3) 0.03297 -0.00125 0.00610 0.03907 X(4) -4.20619 -0.00138 -0.00075 -4.20694 Y(4) -1.07281 -0.00244 0.00557 -1.06724 Z(4) -0.18483 -0.00011 -0.00476 -0.18959 X(5) -1.92572 -0.00396 0.00091 -1.92482 Y(5) -0.06802 -0.00098 -0.00086 -0.06888 Z(5) 0.06210 0.00256 0.00521 0.06730 X(6) -3.85100 0.00109 0.00417 -3.84683 Y(6) 0.93308 0.00400 0.00072 0.93380 Z(6) 0.34293 0.00206 0.01989 0.36282 X(7) -1.27237 0.00590 0.00379 -1.26858 Y(7) 1.07706 0.00469 -0.00252 1.07454 Z(7) 0.01099 0.00131 -0.01114 -0.00015 X(8) -1.82758 -0.00244 0.00542 -1.82216 Y(8) 1.92166 0.00844 -0.00101 1.92065 Z(8) -0.04522 -0.00077 -0.02537 -0.07059 X(9) -0.14048 -0.00303 0.00708 -0.13340 Y(9) 1.11134 0.00259 -0.00415 1.10719 Z(9) 0.01299 -0.00063 -0.00758 0.00542 X(10) -3.41049 0.00329 0.00128 -3.40920 Y(10) -0.03619 -0.00153 0.00149 -0.03470 Z(10) 0.09328 -0.00020 0.00806 0.10134 X(11) -1.25756 0.00735 -0.00271 -1.26027 Y(11) -1.21071 -0.00405 -0.00435 -1.21506 Z(11) 0.07963 -0.00389 0.01650 0.09613 X(12) -5.29295 0.00102 -0.00052 -5.29348 Y(12) -0.97389 -0.00019 0.00797 -0.96592 Z(12) -0.14936 -0.00057 -0.00253 -0.15189 X(13) 3.58067 -0.00263 -0.00721 3.57346 Y(13) 2.15075 0.00563 0.00438 2.15513 Z(13) 0.03631 -0.00142 0.02547 0.06178 X(14) 1.27255 -0.00053 -0.00100 1.27155 Y(14) 1.14755 0.00426 -0.00182 1.14573 Z(14) 0.02934 -0.00021 0.00170 0.03104 X(15) 4.09490 0.00352 -0.00421 4.09069 Y(15) 1.18878 -0.00105 0.00581 1.19460 Z(15) -0.01030 0.00287 0.01040 0.00010 X(16) 1.88355 0.00123 0.00046 1.88401 Y(16) 0.03220 0.00046 -0.00198 0.03022 Z(16) -0.01174 -0.00087 -0.00612 -0.01787 X(17) 3.86125 0.00268 0.00469 3.86595 Y(17) -0.92459 -0.00458 0.00409 -0.92050 Z(17) -0.08053 -0.00044 -0.02484 -0.10537 X(18) 1.34347 0.00004 0.00204 1.34551 Y(18) -1.11165 -0.00288 -0.00201 -1.11366 Z(18) -0.03330 0.00122 -0.01015 -0.04345 X(19) 3.38442 -0.00173 0.00028 3.38469 Y(19) 0.05778 -0.00384 0.00237 0.06015 Z(19) -0.03811 -0.00034 -0.00903 -0.04713 X(20) 5.18837 -0.00197 -0.00440 5.18397 Y(20) 1.18331 0.00001 0.00988 1.19319 Z(20) -0.02726 -0.00072 0.00820 -0.01906 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 43 -494.63048885 -1.05e-05 1.02e-03 3.68e-04 o 7.41e-02 1.89e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7766244320 -2.0709645004 0.2556209803 H -3.8129929408 -2.0428255440 -0.4883001426 H -0.1720281541 -1.2116974345 0.0390732584 C -4.2069414505 -1.0672403103 -0.1895888353 C -1.9248153880 -0.0688768780 0.0673023156 H -3.8468349356 0.9337988021 0.3628173177 N -1.2685794617 1.0745448970 -0.0001506199 H -1.8221619147 1.9206473071 -0.0705875268 H -0.1333976724 1.1071871959 0.0054167143 C -3.4092006086 -0.0346986449 0.1013423363 N -1.2602704699 -1.2150600632 0.0961303998 H -5.2934784320 -0.9659190975 -0.1518894291 H 3.5734576422 2.1551308419 0.0617822245 O 1.2715495975 1.1457271768 0.0310390112 C 4.0906920769 1.1945973280 0.0001014089 C 1.8840129083 0.0302153517 -0.0178654769 H 3.8659493371 -0.9204968745 -0.1053668488 O 1.3455148478 -1.1136595916 -0.0434482297 C 3.3846948250 0.0601527227 -0.0471329616 H 5.1839663189 1.1931945834 -0.0190637819 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.776639075569 -2.071062276101 0.255592325301 H -3.813007584290 -2.042923319716 -0.488328797578 H -0.172042797589 -1.211795210229 0.039044603384 C -4.206956094049 -1.067338086050 -0.189617490274 C -1.924830031530 -0.068974653727 0.067273660647 H -3.846849579184 0.933701026349 0.362788662667 N -1.268594105189 1.074447121254 -0.000179274927 H -1.822176558216 1.920549531348 -0.070616181800 H -0.133412315962 1.107089420138 0.005388059345 C -3.409215252133 -0.034796420649 0.101313681268 N -1.260285113482 -1.215157838933 0.096101744833 H -5.293493075504 -0.966016873177 -0.151918084080 H 3.573442998706 2.155033066216 0.061753569521 O 1.271534953920 1.145629401086 0.031010356204 C 4.090677433350 1.194499552229 0.000072753901 C 1.883998264768 0.030117575986 -0.017894131880 H 3.865934693591 -0.920594650192 -0.105395503744 O 1.345500204251 -1.113757367358 -0.043476884711 C 3.384680181510 0.060054947008 -0.047161616592 H 5.183951675361 1.193096807685 -0.019092436868 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:53:46 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.776639075569 -2.071062276101 0.255592325301 1.007825032230 H -3.813007584290 -2.042923319716 -0.488328797578 1.007825032230 H -0.172042797589 -1.211795210229 0.039044603384 1.007825032230 C -4.206956094049 -1.067338086050 -0.189617490274 12.000000000000 C -1.924830031530 -0.068974653727 0.067273660647 12.000000000000 H -3.846849579184 0.933701026349 0.362788662667 1.007825032230 N -1.268594105189 1.074447121254 -0.000179274927 14.003074004430 H -1.822176558216 1.920549531348 -0.070616181800 1.007825032230 H -0.133412315962 1.107089420138 0.005388059345 1.007825032230 C -3.409215252133 -0.034796420649 0.101313681268 12.000000000000 N -1.260285113482 -1.215157838933 0.096101744833 14.003074004430 H -5.293493075504 -0.966016873177 -0.151918084080 1.007825032230 H 3.573442998706 2.155033066216 0.061753569521 1.007825032230 O 1.271534953920 1.145629401086 0.031010356204 15.994914619570 C 4.090677433350 1.194499552229 0.000072753901 12.000000000000 C 1.883998264768 0.030117575986 -0.017894131880 12.000000000000 H 3.865934693591 -0.920594650192 -0.105395503744 1.007825032230 O 1.345500204251 -1.113757367358 -0.043476884711 15.994914619570 C 3.384680181510 0.060054947008 -0.047161616592 12.000000000000 H 5.183951675361 1.193096807685 -0.019092436868 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15132 B = 0.01653 C = 0.01494 [cm^-1] Rotational constants: A = 4536.50443 B = 495.64618 C = 447.79299 [MHz] Nuclear repulsion = 497.537290324969945 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421773 Total Blocks = 3096 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48658 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4294 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9569248402E-03. Reciprocal condition number of the overlap matrix is 3.7212264058E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62523647191972 -4.94625e+02 2.22149e-04 @DF-RKS iter 1: -494.63048924792497 -5.25278e-03 3.23375e-05 DIIS @DF-RKS iter 2: -494.63046464459023 2.46033e-05 5.46541e-05 DIIS @DF-RKS iter 3: -494.63051292081485 -4.82762e-05 8.28635e-06 DIIS @DF-RKS iter 4: -494.63051400385814 -1.08304e-06 2.74597e-06 DIIS @DF-RKS iter 5: -494.63051412259261 -1.18734e-07 1.36466e-06 DIIS @DF-RKS iter 6: -494.63051415219860 -2.96060e-08 4.70971e-07 DIIS @DF-RKS iter 7: -494.63051415602195 -3.82335e-09 8.89619e-08 DIIS @DF-RKS iter 8: -494.63051415613830 -1.16358e-10 4.71159e-08 DIIS @DF-RKS iter 9: -494.63051415617230 -3.39924e-11 1.14979e-08 DIIS @DF-RKS iter 10: -494.63051415617548 -3.18323e-12 3.40738e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999300463 ; deviation = -6.995e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.079166 2A -19.077851 3A -14.353065 4A -14.350827 5A -10.307219 6A -10.264558 7A -10.239647 8A -10.237274 9A -10.171108 10A -10.166855 11A -1.022867 12A -0.985383 13A -0.934947 14A -0.885630 15A -0.815256 16A -0.749472 17A -0.672800 18A -0.612041 19A -0.598330 20A -0.560385 21A -0.542731 22A -0.502459 23A -0.490892 24A -0.479724 25A -0.448657 26A -0.435160 27A -0.425160 28A -0.415472 29A -0.400461 30A -0.386758 31A -0.378992 32A -0.346904 33A -0.311625 34A -0.275160 35A -0.250359 36A -0.243053 37A -0.242595 38A -0.233583 Virtual: 39A -0.070877 40A -0.005340 41A 0.035422 42A 0.046854 43A 0.050628 44A 0.078778 45A 0.107363 46A 0.124065 47A 0.129836 48A 0.134736 49A 0.136107 50A 0.169136 51A 0.213963 52A 0.225437 53A 0.246579 54A 0.276219 55A 0.300070 56A 0.329539 57A 0.331810 58A 0.339531 59A 0.365174 60A 0.388310 61A 0.411536 62A 0.433783 63A 0.443336 64A 0.458712 65A 0.478090 66A 0.482169 67A 0.489094 68A 0.498279 69A 0.511431 70A 0.517453 71A 0.525879 72A 0.544753 73A 0.550749 74A 0.570889 75A 0.603716 76A 0.610345 77A 0.613760 78A 0.632069 79A 0.642118 80A 0.655248 81A 0.671423 82A 0.681812 83A 0.709646 84A 0.714281 85A 0.734418 86A 0.736605 87A 0.758194 88A 0.779646 89A 0.788773 90A 0.819552 91A 0.856966 92A 0.900033 93A 0.916525 94A 0.936902 95A 0.939720 96A 0.946622 97A 0.956618 98A 0.977967 99A 0.995819 100A 1.013974 101A 1.017218 102A 1.030466 103A 1.050731 104A 1.060862 105A 1.072683 106A 1.083061 107A 1.101557 108A 1.127193 109A 1.167744 110A 1.179041 111A 1.227791 112A 1.259782 113A 1.290209 114A 1.326393 115A 1.328827 116A 1.339943 117A 1.413325 118A 1.433479 119A 1.437264 120A 1.449854 121A 1.474717 122A 1.483097 123A 1.488162 124A 1.517168 125A 1.521009 126A 1.530015 127A 1.546913 128A 1.577445 129A 1.587454 130A 1.607013 131A 1.620499 132A 1.636045 133A 1.643365 134A 1.660078 135A 1.668495 136A 1.681533 137A 1.694718 138A 1.711001 139A 1.723349 140A 1.738894 141A 1.767963 142A 1.831497 143A 1.855191 144A 1.876688 145A 1.891270 146A 1.897392 147A 1.936951 148A 1.954657 149A 1.962018 150A 1.971892 151A 2.046989 152A 2.061364 153A 2.064982 154A 2.109682 155A 2.123005 156A 2.128054 157A 2.161584 158A 2.186029 159A 2.194155 160A 2.236604 161A 2.259780 162A 2.268146 163A 2.300241 164A 2.338336 165A 2.361108 166A 2.383656 167A 2.422783 168A 2.434877 169A 2.448272 170A 2.475143 171A 2.608509 172A 2.642204 173A 2.655288 174A 2.693462 175A 2.695951 176A 2.738474 177A 2.785911 178A 2.838247 179A 2.859933 180A 2.929161 181A 2.975863 182A 3.053913 183A 3.178094 184A 3.198059 185A 3.238561 186A 3.385176 187A 3.404966 188A 3.521103 189A 3.621617 190A 3.717249 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63051415617548 => Energetics <= Nuclear Repulsion Energy = 497.5372903249699448 One-Electron Energy = -1659.4229235386917480 Two-Electron Energy = 721.7003260347365767 DFT Exchange-Correlation Energy = -54.4452069771902316 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305141561754795 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 : 1.3632070 -3.9495992 -2.5863922 Dipole Y : -0.2037675 0.0915691 -0.1121984 Dipole Z : 0.1582442 -0.1041949 0.0540493 Magnitude : 2.5893888 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:54:28 2023 Module time: user time = 42.48 seconds = 0.71 minutes system time = 0.16 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2525.69 seconds = 42.09 minutes system time = 14.34 seconds = 0.24 minutes total time = 2550 seconds = 42.50 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:54:28 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.776639075569 -2.071062276101 0.255592325301 1.007825032230 H -3.813007584290 -2.042923319716 -0.488328797578 1.007825032230 H -0.172042797589 -1.211795210229 0.039044603384 1.007825032230 C -4.206956094049 -1.067338086050 -0.189617490274 12.000000000000 C -1.924830031530 -0.068974653727 0.067273660647 12.000000000000 H -3.846849579184 0.933701026349 0.362788662667 1.007825032230 N -1.268594105189 1.074447121254 -0.000179274927 14.003074004430 H -1.822176558216 1.920549531348 -0.070616181800 1.007825032230 H -0.133412315962 1.107089420138 0.005388059345 1.007825032230 C -3.409215252133 -0.034796420649 0.101313681268 12.000000000000 N -1.260285113482 -1.215157838933 0.096101744833 14.003074004430 H -5.293493075504 -0.966016873177 -0.151918084080 1.007825032230 H 3.573442998706 2.155033066216 0.061753569521 1.007825032230 O 1.271534953920 1.145629401086 0.031010356204 15.994914619570 C 4.090677433350 1.194499552229 0.000072753901 12.000000000000 C 1.883998264768 0.030117575986 -0.017894131880 12.000000000000 H 3.865934693591 -0.920594650192 -0.105395503744 1.007825032230 O 1.345500204251 -1.113757367358 -0.043476884711 15.994914619570 C 3.384680181510 0.060054947008 -0.047161616592 12.000000000000 H 5.183951675361 1.193096807685 -0.019092436868 1.007825032230 Nuclear repulsion = 497.537290324969945 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421773 Total Blocks = 3096 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000348861674 -0.000917092142 -0.000268433731 2 0.000201333006 -0.000114666403 0.000138818678 3 -0.000039246061 0.000044985358 0.000051620959 4 -0.000271146207 0.000104530900 0.000029071798 5 -0.000093281521 -0.000324783935 -0.000097439778 6 -0.000192923643 0.000158485462 -0.000106936466 7 0.000230066454 0.000050195370 -0.000138621264 8 -0.000015605511 -0.000027660930 -0.000017379876 9 0.000145026918 -0.000302388849 -0.000015385538 10 0.000107639459 0.000279870422 0.000003939164 11 0.000349504926 0.000652715601 0.000289647911 12 -0.000121554792 0.000071501144 0.000078881763 13 0.000152918489 0.000009199073 0.000134310332 14 -0.000122896265 -0.000043314468 0.000138029406 15 0.000180781412 0.000745997532 -0.000010069917 16 -0.000011392444 -0.000167523490 -0.000013601898 17 0.000031199656 -0.000163071657 0.000005260603 18 0.000113841101 0.000108107360 -0.000077702884 19 -0.000467110411 -0.000258174800 -0.000109261817 20 0.000083402699 -0.000020263107 -0.000012856227 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:54:43 2023 Module time: user time = 14.94 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2540.63 seconds = 42.34 minutes system time = 14.46 seconds = 0.24 minutes total time = 2565 seconds = 42.75 minutes ----------------------------------------- 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 1.000000 1.007825 -3.35736128 -3.91374049 0.48299949 1.000000 1.007825 -7.20554005 -3.86056557 -0.92280769 1.000000 1.007825 -0.32511377 -2.28996107 0.07378361 6.000000 12.000000 -7.94999484 -2.01697667 -0.35832513 6.000000 12.000000 -3.63740160 -0.13034321 0.12712879 1.000000 1.007825 -7.26949215 1.76443922 0.68557121 7.000000 14.003074 -2.39729542 2.03041080 -0.00033878 1.000000 1.007825 -3.44341465 3.62931262 -0.13344524 1.000000 1.007825 -0.25211274 2.09209580 0.01018196 6.000000 12.000000 -6.44248313 -0.06575571 0.19145511 7.000000 14.003074 -2.38159370 -2.29631551 0.18160598 1.000000 1.007825 -10.00325216 -1.82550732 -0.28708357 1.000000 1.007825 6.75282859 4.07242229 0.11669733 8.000000 15.994915 2.40285282 2.16492581 0.05860108 6.000000 12.000000 7.73026002 2.25727701 0.00013748 6.000000 12.000000 3.56024074 0.05691397 -0.03381501 1.000000 1.007825 7.30555779 -1.73967176 -0.19916864 8.000000 15.994915 2.54262689 -2.10469639 -0.08215940 6.000000 12.000000 6.39611857 0.11348740 -0.08912254 1.000000 1.007825 9.79624891 2.25462621 -0.03607948 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.357361 -1.776639 Y(1) = -3.913740 -2.071062 Z(1) = 0.482999 0.255592 X(2) = -7.205540 -3.813008 Y(2) = -3.860566 -2.042923 Z(2) = -0.922808 -0.488329 X(3) = -0.325114 -0.172043 Y(3) = -2.289961 -1.211795 Z(3) = 0.073784 0.039045 X(4) = -7.949995 -4.206956 Y(4) = -2.016977 -1.067338 Z(4) = -0.358325 -0.189617 X(5) = -3.637402 -1.924830 Y(5) = -0.130343 -0.068975 Z(5) = 0.127129 0.067274 X(6) = -7.269492 -3.846850 Y(6) = 1.764439 0.933701 Z(6) = 0.685571 0.362789 X(7) = -2.397295 -1.268594 Y(7) = 2.030411 1.074447 Z(7) = -0.000339 -0.000179 X(8) = -3.443415 -1.822177 Y(8) = 3.629313 1.920550 Z(8) = -0.133445 -0.070616 X(9) = -0.252113 -0.133412 Y(9) = 2.092096 1.107089 Z(9) = 0.010182 0.005388 X(10) = -6.442483 -3.409215 Y(10) = -0.065756 -0.034796 Z(10) = 0.191455 0.101314 X(11) = -2.381594 -1.260285 Y(11) = -2.296316 -1.215158 Z(11) = 0.181606 0.096102 X(12) = -10.003252 -5.293493 Y(12) = -1.825507 -0.966017 Z(12) = -0.287084 -0.151918 X(13) = 6.752829 3.573443 Y(13) = 4.072422 2.155033 Z(13) = 0.116697 0.061754 X(14) = 2.402853 1.271535 Y(14) = 2.164926 1.145629 Z(14) = 0.058601 0.031010 X(15) = 7.730260 4.090677 Y(15) = 2.257277 1.194500 Z(15) = 0.000137 0.000073 X(16) = 3.560241 1.883998 Y(16) = 0.056914 0.030118 Z(16) = -0.033815 -0.017894 X(17) = 7.305558 3.865935 Y(17) = -1.739672 -0.920595 Z(17) = -0.199169 -0.105396 X(18) = 2.542627 1.345500 Y(18) = -2.104696 -1.113757 Z(18) = -0.082159 -0.043477 X(19) = 6.396119 3.384680 Y(19) = 0.113487 0.060055 Z(19) = -0.089123 -0.047162 X(20) = 9.796249 5.183952 Y(20) = 2.254626 1.193097 Z(20) = -0.036079 -0.019092 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77664 0.00287 0.00028 -1.77636 Y(1) -2.07106 0.00756 0.00339 -2.06767 Z(1) 0.25559 0.00221 -0.00145 0.25414 X(2) -3.81301 -0.00166 0.00032 -3.81269 Y(2) -2.04292 0.00094 -0.00081 -2.04373 Z(2) -0.48833 -0.00114 0.00098 -0.48735 X(3) -0.17204 0.00032 0.00242 -0.16962 Y(3) -1.21180 -0.00037 0.00089 -1.21090 Z(3) 0.03904 -0.00043 -0.00140 0.03765 X(4) -4.20696 0.00223 0.00140 -4.20555 Y(4) -1.06734 -0.00086 -0.00058 -1.06792 Z(4) -0.18962 -0.00024 0.00042 -0.18920 X(5) -1.92483 0.00077 0.00082 -1.92401 Y(5) -0.06897 0.00268 0.00134 -0.06763 Z(5) 0.06727 0.00080 -0.00066 0.06662 X(6) -3.84685 0.00159 0.00149 -3.84536 Y(6) 0.93370 -0.00131 0.00020 0.93390 Z(6) 0.36279 0.00088 -0.00180 0.36099 X(7) -1.26859 -0.00190 -0.00089 -1.26949 Y(7) 1.07445 -0.00041 0.00244 1.07689 Z(7) -0.00018 0.00114 0.00268 0.00250 X(8) -1.82218 0.00013 -0.00117 -1.82335 Y(8) 1.92055 0.00023 0.00242 1.92297 Z(8) -0.07062 0.00014 0.00279 -0.06783 X(9) -0.13341 -0.00119 -0.00236 -0.13577 Y(9) 1.10709 0.00249 0.00365 1.11074 Z(9) 0.00539 0.00013 0.00136 0.00675 X(10) -3.40922 -0.00089 0.00111 -3.40810 Y(10) -0.03480 -0.00231 -0.00023 -0.03503 Z(10) 0.10131 -0.00003 -0.00074 0.10057 X(11) -1.26029 -0.00288 0.00120 -1.25909 Y(11) -1.21516 -0.00538 0.00174 -1.21341 Z(11) 0.09610 -0.00239 -0.00494 0.09116 X(12) -5.29349 0.00100 0.00150 -5.29199 Y(12) -0.96602 -0.00059 -0.00028 -0.96629 Z(12) -0.15192 -0.00065 0.00023 -0.15168 X(13) 3.57344 -0.00126 -0.00333 3.57011 Y(13) 2.15503 -0.00008 -0.00126 2.15377 Z(13) 0.06175 -0.00111 -0.00285 0.05891 X(14) 1.27153 0.00101 0.00085 1.27238 Y(14) 1.14563 0.00036 -0.00054 1.14509 Z(14) 0.03101 -0.00114 -0.00157 0.02944 X(15) 4.09068 -0.00149 -0.00182 4.08886 Y(15) 1.19450 -0.00615 -0.00086 1.19364 Z(15) 0.00007 0.00008 -0.00093 -0.00085 X(16) 1.88400 0.00009 -0.00014 1.88386 Y(16) 0.03012 0.00138 -0.00094 0.02917 Z(16) -0.01789 0.00011 0.00082 -0.01708 X(17) 3.86593 -0.00026 0.00236 3.86829 Y(17) -0.92059 0.00134 -0.00005 -0.92065 Z(17) -0.10540 -0.00004 0.00224 -0.10316 X(18) 1.34550 -0.00094 -0.00105 1.34445 Y(18) -1.11376 -0.00089 -0.00087 -1.11463 Z(18) -0.04348 0.00064 0.00301 -0.04047 X(19) 3.38468 0.00385 -0.00004 3.38464 Y(19) 0.06005 0.00213 -0.00123 0.05883 Z(19) -0.04716 0.00090 0.00120 -0.04596 X(20) 5.18395 -0.00069 -0.00188 5.18207 Y(20) 1.19310 0.00017 0.00035 1.19345 Z(20) -0.01909 0.00011 -0.00090 -0.01999 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 44 -494.63051416 -2.53e-05 9.17e-04 2.38e-04 o 9.33e-03 3.25e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7763581408 -2.0676719309 0.2541424445 H -3.8126857070 -2.0437322800 -0.4873503846 H -0.1696192760 -1.2109007839 0.0376478302 C -4.2055517414 -1.0679170544 -0.1891987424 C -1.9240100523 -0.0676314407 0.0666184424 H -3.8453574272 0.9339011127 0.3609894302 N -1.2694891018 1.0768859991 0.0024959071 H -1.8233475402 1.9229655652 -0.0678298259 H -0.1357682857 1.1107430651 0.0067500695 C -3.4081003376 -0.0350286357 0.1005723381 N -1.2590876530 -1.2134143264 0.0911620914 H -5.2919880972 -0.9662941898 -0.1516841289 H 3.5701099670 2.1537733142 0.0589053357 O 1.2723820857 1.1450909376 0.0294360966 C 4.0888579469 1.1936402186 -0.0008534763 C 1.8838589070 0.0291747371 -0.0170770758 H 3.8682910377 -0.9206471255 -0.1031562194 O 1.3444495945 -1.1146276259 -0.0404666364 C 3.3846441465 0.0588254312 -0.0459624659 H 5.1820735983 1.1934473985 -0.0199906442 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.776476052137 -2.067774773004 0.254200115714 H -3.812803618368 -2.043835122098 -0.487292713395 H -0.169737187328 -1.211003625999 0.037705501423 C -4.205669652731 -1.068019896497 -0.189141071129 C -1.924127963633 -0.067734282804 0.066676113657 H -3.845475338598 0.933798270570 0.361047101460 N -1.269607013122 1.076783156914 0.002553578301 H -1.823465451579 1.922862723010 -0.067772154631 H -0.135886197054 1.110640222981 0.006807740719 C -3.408218248951 -0.035131477829 0.100630009332 N -1.259205564311 -1.213517168558 0.091219762627 H -5.292106008582 -0.966397031898 -0.151626457625 H 3.569992055683 2.153670472022 0.058963006979 O 1.272264174362 1.144988095483 0.029493767858 C 4.088740035527 1.193537376420 -0.000795805089 C 1.883740995647 0.029071894959 -0.017019404539 H 3.868173126391 -0.920749967635 -0.103098548181 O 1.344331683198 -1.114730467998 -0.040408965168 C 3.384526235181 0.058722589042 -0.045904794687 H 5.181955686959 1.193344556402 -0.019932972903 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:54:44 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.776476052137 -2.067774773004 0.254200115714 1.007825032230 H -3.812803618368 -2.043835122098 -0.487292713395 1.007825032230 H -0.169737187328 -1.211003625999 0.037705501423 1.007825032230 C -4.205669652731 -1.068019896497 -0.189141071129 12.000000000000 C -1.924127963633 -0.067734282804 0.066676113657 12.000000000000 H -3.845475338598 0.933798270570 0.361047101460 1.007825032230 N -1.269607013122 1.076783156914 0.002553578301 14.003074004430 H -1.823465451579 1.922862723010 -0.067772154631 1.007825032230 H -0.135886197054 1.110640222981 0.006807740719 1.007825032230 C -3.408218248951 -0.035131477829 0.100630009332 12.000000000000 N -1.259205564311 -1.213517168558 0.091219762627 14.003074004430 H -5.292106008582 -0.966397031898 -0.151626457625 1.007825032230 H 3.569992055683 2.153670472022 0.058963006979 1.007825032230 O 1.272264174362 1.144988095483 0.029493767858 15.994914619570 C 4.088740035527 1.193537376420 -0.000795805089 12.000000000000 C 1.883740995647 0.029071894959 -0.017019404539 12.000000000000 H 3.868173126391 -0.920749967635 -0.103098548181 1.007825032230 O 1.344331683198 -1.114730467998 -0.040408965168 15.994914619570 C 3.384526235181 0.058722589042 -0.045904794687 12.000000000000 H 5.181955686959 1.193344556402 -0.019932972903 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15124 B = 0.01654 C = 0.01494 [cm^-1] Rotational constants: A = 4534.15765 B = 495.95590 C = 447.99908 [MHz] Nuclear repulsion = 497.609475493148011 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421761 Total Blocks = 3096 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4238 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9532693585E-03. Reciprocal condition number of the overlap matrix is 3.7134579750E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63159952135760 -4.94632e+02 5.59826e-05 @DF-RKS iter 1: -494.63052181654041 1.07770e-03 1.10350e-05 DIIS @DF-RKS iter 2: -494.63051724366494 4.57288e-06 2.05132e-05 DIIS @DF-RKS iter 3: -494.63052400518393 -6.76152e-06 2.11329e-06 DIIS @DF-RKS iter 4: -494.63052406567726 -6.04933e-08 9.34690e-07 DIIS @DF-RKS iter 5: -494.63052407817418 -1.24969e-08 3.91862e-07 DIIS @DF-RKS iter 6: -494.63052408021741 -2.04324e-09 1.67506e-07 DIIS @DF-RKS iter 7: -494.63052408060952 -3.92106e-10 5.50665e-08 DIIS @DF-RKS iter 8: -494.63052408065494 -4.54179e-11 1.16286e-08 DIIS @DF-RKS iter 9: -494.63052408065579 -8.52651e-13 4.49581e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999253182 ; deviation = -7.468e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.079018 2A -19.077866 3A -14.352848 4A -14.351094 5A -10.307192 6A -10.264557 7A -10.239608 8A -10.237252 9A -10.170927 10A -10.166709 11A -1.022779 12A -0.985481 13A -0.934886 14A -0.885792 15A -0.815294 16A -0.749582 17A -0.672959 18A -0.612063 19A -0.598205 20A -0.560311 21A -0.542859 22A -0.502493 23A -0.490971 24A -0.479766 25A -0.448802 26A -0.435132 27A -0.425285 28A -0.415385 29A -0.400389 30A -0.386713 31A -0.379026 32A -0.346785 33A -0.311643 34A -0.275279 35A -0.250424 36A -0.242949 37A -0.242511 38A -0.233585 Virtual: 39A -0.070960 40A -0.005177 41A 0.035424 42A 0.046991 43A 0.050746 44A 0.078743 45A 0.107377 46A 0.124146 47A 0.129889 48A 0.134827 49A 0.136177 50A 0.169165 51A 0.214137 52A 0.225208 53A 0.246732 54A 0.276342 55A 0.300104 56A 0.329604 57A 0.331934 58A 0.339595 59A 0.365232 60A 0.388254 61A 0.411520 62A 0.433769 63A 0.443574 64A 0.458687 65A 0.478180 66A 0.482248 67A 0.489091 68A 0.498214 69A 0.511535 70A 0.517325 71A 0.525932 72A 0.545008 73A 0.550750 74A 0.570992 75A 0.603638 76A 0.610329 77A 0.613737 78A 0.632237 79A 0.642314 80A 0.655469 81A 0.671483 82A 0.681961 83A 0.709583 84A 0.714203 85A 0.734652 86A 0.736808 87A 0.758129 88A 0.779814 89A 0.788927 90A 0.819561 91A 0.857088 92A 0.900189 93A 0.916229 94A 0.936815 95A 0.939571 96A 0.946731 97A 0.956564 98A 0.977979 99A 0.995826 100A 1.013995 101A 1.017674 102A 1.030609 103A 1.050956 104A 1.060741 105A 1.072821 106A 1.082792 107A 1.101554 108A 1.126486 109A 1.167554 110A 1.179144 111A 1.227659 112A 1.259999 113A 1.290173 114A 1.327307 115A 1.329159 116A 1.340589 117A 1.413726 118A 1.433589 119A 1.437319 120A 1.450170 121A 1.474565 122A 1.483005 123A 1.488122 124A 1.517449 125A 1.521202 126A 1.529818 127A 1.547211 128A 1.577266 129A 1.587326 130A 1.607334 131A 1.621073 132A 1.636292 133A 1.643710 134A 1.660774 135A 1.668985 136A 1.681450 137A 1.694579 138A 1.711398 139A 1.723533 140A 1.739129 141A 1.768316 142A 1.832077 143A 1.855486 144A 1.877189 145A 1.891148 146A 1.897447 147A 1.937031 148A 1.954550 149A 1.962615 150A 1.972346 151A 2.046784 152A 2.061121 153A 2.064805 154A 2.110563 155A 2.122350 156A 2.128245 157A 2.161865 158A 2.185136 159A 2.194724 160A 2.237396 161A 2.260828 162A 2.268167 163A 2.301038 164A 2.337690 165A 2.362362 166A 2.384733 167A 2.422173 168A 2.435102 169A 2.448566 170A 2.475954 171A 2.608666 172A 2.642295 173A 2.655373 174A 2.693946 175A 2.696408 176A 2.737834 177A 2.786344 178A 2.838809 179A 2.859400 180A 2.929099 181A 2.975822 182A 3.054628 183A 3.178520 184A 3.198035 185A 3.238147 186A 3.385956 187A 3.404581 188A 3.521152 189A 3.624132 190A 3.716026 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63052408065579 => Energetics <= Nuclear Repulsion Energy = 497.6094754931480111 One-Electron Energy = -1659.5667030982660890 Two-Electron Energy = 721.7728246846834281 DFT Exchange-Correlation Energy = -54.4461211602211392 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305240806557890 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 : 1.3635271 -3.9510427 -2.5875156 Dipole Y : -0.2072122 0.0985603 -0.1086519 Dipole Z : 0.1589892 -0.1043833 0.0546059 Magnitude : 2.5903714 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:55:23 2023 Module time: user time = 39.13 seconds = 0.65 minutes system time = 0.12 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 2579.91 seconds = 43.00 minutes system time = 14.58 seconds = 0.24 minutes total time = 2605 seconds = 43.42 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:55:23 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.776476052137 -2.067774773004 0.254200115714 1.007825032230 H -3.812803618368 -2.043835122098 -0.487292713395 1.007825032230 H -0.169737187328 -1.211003625999 0.037705501423 1.007825032230 C -4.205669652731 -1.068019896497 -0.189141071129 12.000000000000 C -1.924127963633 -0.067734282804 0.066676113657 12.000000000000 H -3.845475338598 0.933798270570 0.361047101460 1.007825032230 N -1.269607013122 1.076783156914 0.002553578301 14.003074004430 H -1.823465451579 1.922862723010 -0.067772154631 1.007825032230 H -0.135886197054 1.110640222981 0.006807740719 1.007825032230 C -3.408218248951 -0.035131477829 0.100630009332 12.000000000000 N -1.259205564311 -1.213517168558 0.091219762627 14.003074004430 H -5.292106008582 -0.966397031898 -0.151626457625 1.007825032230 H 3.569992055683 2.153670472022 0.058963006979 1.007825032230 O 1.272264174362 1.144988095483 0.029493767858 15.994914619570 C 4.088740035527 1.193537376420 -0.000795805089 12.000000000000 C 1.883740995647 0.029071894959 -0.017019404539 12.000000000000 H 3.868173126391 -0.920749967635 -0.103098548181 1.007825032230 O 1.344331683198 -1.114730467998 -0.040408965168 15.994914619570 C 3.384526235181 0.058722589042 -0.045904794687 12.000000000000 H 5.181955686959 1.193344556402 -0.019932972903 1.007825032230 Nuclear repulsion = 497.609475493148011 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421761 Total Blocks = 3096 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000261043579 -0.000488723465 -0.000242737220 2 0.000026832817 0.000054716517 0.000173589551 3 0.000006629905 -0.000082229384 0.000085928519 4 -0.000036551535 0.000010135127 0.000058991469 5 -0.000071851386 -0.000152749414 0.000013063100 6 -0.000048796720 0.000199186909 -0.000133220427 7 -0.000018878249 -0.000355181899 -0.000080102769 8 -0.000025038142 0.000133673183 -0.000047074754 9 0.000213843168 -0.000061224026 0.000025078686 10 0.000111241437 -0.000020701380 -0.000059365018 11 0.000195882065 0.000449374736 0.000136530321 12 -0.000055836746 0.000055887104 0.000046780487 13 0.000032558203 0.000150748169 0.000127036528 14 -0.000086382018 -0.000040279807 0.000108237257 15 -0.000178657333 -0.000094982629 -0.000053643706 16 0.000073269547 -0.000115952521 -0.000037116391 17 0.000201268395 -0.000035848165 -0.000038038110 18 -0.000091559290 0.000055083065 -0.000068707897 19 -0.000110361559 0.000284318844 -0.000001558659 20 0.000034071559 -0.000057472835 -0.000010665720 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:55:38 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2594.82 seconds = 43.25 minutes system time = 14.68 seconds = 0.24 minutes total time = 2620 seconds = 43.67 minutes ----------------------------------------- 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 1.000000 1.007825 -3.35705321 -3.90752801 0.48036860 1.000000 1.007825 -7.20515461 -3.86228863 -0.92084977 1.000000 1.007825 -0.32075680 -2.28846519 0.07125307 6.000000 12.000000 -7.94756382 -2.01826510 -0.35742482 6.000000 12.000000 -3.63607488 -0.12799924 0.12599959 1.000000 1.007825 -7.26689521 1.76462299 0.68228014 7.000000 14.003074 -2.39920954 2.03482526 0.00482556 1.000000 1.007825 -3.44585030 3.63368392 -0.12807081 1.000000 1.007825 -0.25678770 2.09880585 0.01286477 6.000000 12.000000 -6.44059907 -0.06638887 0.19016316 7.000000 14.003074 -2.37955365 -2.29321510 0.17238037 1.000000 1.007825 -10.00063098 -1.82622572 -0.28653248 1.000000 1.007825 6.74630726 4.06984736 0.11142393 8.000000 15.994915 2.40423085 2.16371392 0.05573514 6.000000 12.000000 7.72659887 2.25545876 -0.00150385 6.000000 12.000000 3.55975457 0.05493792 -0.03216201 1.000000 1.007825 7.30978781 -1.73996527 -0.19482802 8.000000 15.994915 2.54041870 -2.10653529 -0.07636188 6.000000 12.000000 6.39582765 0.11096961 -0.08674749 1.000000 1.007825 9.79247704 2.25509438 -0.03766786 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.357053 -1.776476 Y(1) = -3.907528 -2.067775 Z(1) = 0.480369 0.254200 X(2) = -7.205155 -3.812804 Y(2) = -3.862289 -2.043835 Z(2) = -0.920850 -0.487293 X(3) = -0.320757 -0.169737 Y(3) = -2.288465 -1.211004 Z(3) = 0.071253 0.037706 X(4) = -7.947564 -4.205670 Y(4) = -2.018265 -1.068020 Z(4) = -0.357425 -0.189141 X(5) = -3.636075 -1.924128 Y(5) = -0.127999 -0.067734 Z(5) = 0.126000 0.066676 X(6) = -7.266895 -3.845475 Y(6) = 1.764623 0.933798 Z(6) = 0.682280 0.361047 X(7) = -2.399210 -1.269607 Y(7) = 2.034825 1.076783 Z(7) = 0.004826 0.002554 X(8) = -3.445850 -1.823465 Y(8) = 3.633684 1.922863 Z(8) = -0.128071 -0.067772 X(9) = -0.256788 -0.135886 Y(9) = 2.098806 1.110640 Z(9) = 0.012865 0.006808 X(10) = -6.440599 -3.408218 Y(10) = -0.066389 -0.035131 Z(10) = 0.190163 0.100630 X(11) = -2.379554 -1.259206 Y(11) = -2.293215 -1.213517 Z(11) = 0.172380 0.091220 X(12) = -10.000631 -5.292106 Y(12) = -1.826226 -0.966397 Z(12) = -0.286532 -0.151626 X(13) = 6.746307 3.569992 Y(13) = 4.069847 2.153670 Z(13) = 0.111424 0.058963 X(14) = 2.404231 1.272264 Y(14) = 2.163714 1.144988 Z(14) = 0.055735 0.029494 X(15) = 7.726599 4.088740 Y(15) = 2.255459 1.193537 Z(15) = -0.001504 -0.000796 X(16) = 3.559755 1.883741 Y(16) = 0.054938 0.029072 Z(16) = -0.032162 -0.017019 X(17) = 7.309788 3.868173 Y(17) = -1.739965 -0.920750 Z(17) = -0.194828 -0.103099 X(18) = 2.540419 1.344332 Y(18) = -2.106535 -1.114730 Z(18) = -0.076362 -0.040409 X(19) = 6.395828 3.384526 Y(19) = 0.110970 0.058723 Z(19) = -0.086747 -0.045905 X(20) = 9.792477 5.181956 Y(20) = 2.255094 1.193345 Z(20) = -0.037668 -0.019933 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77648 0.00215 -0.00228 -1.77876 Y(1) -2.06777 0.00403 0.00306 -2.06472 Z(1) 0.25420 0.00200 0.01906 0.27326 X(2) -3.81280 -0.00022 0.00250 -3.81030 Y(2) -2.04384 -0.00045 0.00369 -2.04015 Z(2) -0.48729 -0.00143 -0.01014 -0.49743 X(3) -0.16974 -0.00005 -0.00203 -0.17177 Y(3) -1.21100 0.00068 -0.00249 -1.21349 Z(3) 0.03771 -0.00071 0.00071 0.03842 X(4) -4.20567 0.00030 0.00178 -4.20388 Y(4) -1.06802 -0.00008 0.00111 -1.06691 Z(4) -0.18914 -0.00049 -0.00236 -0.19150 X(5) -1.92413 0.00059 0.00074 -1.92339 Y(5) -0.06773 0.00126 0.00037 -0.06736 Z(5) 0.06668 -0.00011 0.00182 0.06849 X(6) -3.84548 0.00040 0.00224 -3.84324 Y(6) 0.93380 -0.00164 -0.00101 0.93279 Z(6) 0.36105 0.00110 0.00975 0.37080 X(7) -1.26961 0.00016 0.00065 -1.26895 Y(7) 1.07678 0.00293 0.00011 1.07690 Z(7) 0.00255 0.00066 -0.00176 0.00080 X(8) -1.82347 0.00021 0.00022 -1.82325 Y(8) 1.92286 -0.00110 -0.00075 1.92211 Z(8) -0.06777 0.00039 -0.00749 -0.07526 X(9) -0.13589 -0.00176 0.00092 -0.13497 Y(9) 1.11064 0.00050 0.00079 1.11143 Z(9) 0.00681 -0.00021 -0.00148 0.00532 X(10) -3.40822 -0.00092 0.00103 -3.40719 Y(10) -0.03513 0.00017 0.00001 -0.03512 Z(10) 0.10063 0.00049 0.00384 0.10447 X(11) -1.25921 -0.00161 -0.00126 -1.26047 Y(11) -1.21352 -0.00370 -0.00106 -1.21458 Z(11) 0.09122 -0.00112 0.00212 0.09334 X(12) -5.29211 0.00046 0.00170 -5.29041 Y(12) -0.96640 -0.00046 -0.00044 -0.96684 Z(12) -0.15163 -0.00039 -0.00108 -0.15270 X(13) 3.56999 -0.00027 -0.00259 3.56740 Y(13) 2.15367 -0.00124 -0.00032 2.15335 Z(13) 0.05896 -0.00105 0.00658 0.06554 X(14) 1.27226 0.00071 0.00064 1.27290 Y(14) 1.14499 0.00033 0.00024 1.14523 Z(14) 0.02949 -0.00089 -0.00152 0.02798 X(15) 4.08874 0.00147 -0.00127 4.08747 Y(15) 1.19354 0.00078 0.00048 1.19402 Z(15) -0.00080 0.00044 0.00379 0.00300 X(16) 1.88374 -0.00060 -0.00007 1.88367 Y(16) 0.02907 0.00096 -0.00032 0.02875 Z(16) -0.01702 0.00031 -0.00215 -0.01917 X(17) 3.86817 -0.00166 0.00153 3.86970 Y(17) -0.92075 0.00030 0.00143 -0.91932 Z(17) -0.10310 0.00031 -0.00690 -0.11000 X(18) 1.34433 0.00075 -0.00057 1.34376 Y(18) -1.11473 -0.00045 -0.00006 -1.11479 Z(18) -0.04041 0.00057 -0.00161 -0.04202 X(19) 3.38453 0.00091 0.00009 3.38461 Y(19) 0.05872 -0.00234 0.00006 0.05879 Z(19) -0.04590 0.00001 -0.00264 -0.04855 X(20) 5.18196 -0.00028 -0.00133 5.18063 Y(20) 1.19334 0.00047 0.00131 1.19465 Z(20) -0.01993 0.00009 0.00369 -0.01624 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 45 -494.63052408 -9.92e-06 4.89e-04 1.46e-04 o 3.60e-02 7.20e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7787554587 -2.0647154886 0.2732565998 H -3.8103035494 -2.0401468804 -0.4974312766 H -0.1717705854 -1.2134926667 0.0384155819 C -4.2038848243 -1.0669130514 -0.1915031250 C -1.9233900862 -0.0673643941 0.0684937993 H -3.8432360403 0.9327932268 0.3707995429 N -1.2689539295 1.0768954873 0.0007977791 H -1.8232488363 1.9221085179 -0.0752587846 H -0.1349677861 1.1114332416 0.0053246203 C -3.4071910304 -0.0351180702 0.1044714118 N -1.2604661912 -1.2145795630 0.0933391409 H -5.2904105833 -0.9668412208 -0.1527025173 H 3.5674049159 2.1533533181 0.0655405061 O 1.2728993930 1.1452309861 0.0279785223 C 4.0874727446 1.1940208187 0.0029987224 C 1.8836730704 0.0287511629 -0.0191724391 H 3.8697021546 -0.9193196533 -0.1099973089 O 1.3437639429 -1.1147899068 -0.0420209685 C 3.3846136333 0.0587863010 -0.0485477668 H 5.1806259020 1.1946517385 -0.0162410242 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.778903782841 -2.064824860095 0.273288818568 H -3.810451873515 -2.040256251888 -0.497399057889 H -0.171918909497 -1.213602038267 0.038447800613 C -4.204033148396 -1.067022422919 -0.191470906268 C -1.923538410282 -0.067473765626 0.068526018033 H -3.843384364397 0.932683855244 0.370831761706 N -1.269102253562 1.076786115758 0.000829997810 H -1.823397160378 1.921999146341 -0.075226565815 H -0.135116110155 1.111323870072 0.005356839035 C -3.407339354461 -0.035227441735 0.104503630530 N -1.260614515334 -1.214688934576 0.093371359674 H -5.290558907391 -0.966950592320 -0.152670298509 H 3.567256591828 2.153243946613 0.065572724886 O 1.272751068877 1.145121614605 0.028010741069 C 4.087324420504 1.193911447121 0.003030941203 C 1.883524746301 0.028641791393 -0.019140220343 H 3.869553830498 -0.919429024873 -0.109965090142 O 1.343615618782 -1.114899278334 -0.041988749768 C 3.384465309194 0.058676929451 -0.048515548024 H 5.180477577907 1.194542367008 -0.016208805444 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:55:38 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.778903782841 -2.064824860095 0.273288818568 1.007825032230 H -3.810451873515 -2.040256251888 -0.497399057889 1.007825032230 H -0.171918909497 -1.213602038267 0.038447800613 1.007825032230 C -4.204033148396 -1.067022422919 -0.191470906268 12.000000000000 C -1.923538410282 -0.067473765626 0.068526018033 12.000000000000 H -3.843384364397 0.932683855244 0.370831761706 1.007825032230 N -1.269102253562 1.076786115758 0.000829997810 14.003074004430 H -1.823397160378 1.921999146341 -0.075226565815 1.007825032230 H -0.135116110155 1.111323870072 0.005356839035 1.007825032230 C -3.407339354461 -0.035227441735 0.104503630530 12.000000000000 N -1.260614515334 -1.214688934576 0.093371359674 14.003074004430 H -5.290558907391 -0.966950592320 -0.152670298509 1.007825032230 H 3.567256591828 2.153243946613 0.065572724886 1.007825032230 O 1.272751068877 1.145121614605 0.028010741069 15.994914619570 C 4.087324420504 1.193911447121 0.003030941203 12.000000000000 C 1.883524746301 0.028641791393 -0.019140220343 12.000000000000 H 3.869553830498 -0.919429024873 -0.109965090142 1.007825032230 O 1.343615618782 -1.114899278334 -0.041988749768 15.994914619570 C 3.384465309194 0.058676929451 -0.048515548024 12.000000000000 H 5.180477577907 1.194542367008 -0.016208805444 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15115 B = 0.01655 C = 0.01495 [cm^-1] Rotational constants: A = 4531.33779 B = 496.14823 C = 448.17836 [MHz] Nuclear repulsion = 497.633280803133289 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421771 Total Blocks = 3103 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4127 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9579204627E-03. Reciprocal condition number of the overlap matrix is 3.7215599811E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63088193167505 -4.94631e+02 7.10993e-05 @DF-RKS iter 1: -494.63052999483079 3.51937e-04 1.31668e-05 DIIS @DF-RKS iter 2: -494.63053189187985 -1.89705e-06 9.97539e-06 DIIS @DF-RKS iter 3: -494.63053325238820 -1.36051e-06 4.69875e-06 DIIS @DF-RKS iter 4: -494.63053363456748 -3.82179e-07 1.02022e-06 DIIS @DF-RKS iter 5: -494.63053364908279 -1.45153e-08 5.52548e-07 DIIS @DF-RKS iter 6: -494.63053365359622 -4.51342e-09 1.87132e-07 DIIS @DF-RKS iter 7: -494.63053365406483 -4.68617e-10 6.79091e-08 DIIS @DF-RKS iter 8: -494.63053365412628 -6.14477e-11 2.14807e-08 DIIS @DF-RKS iter 9: -494.63053365413339 -7.10543e-12 4.92184e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999252912 ; deviation = -7.471e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078989 2A -19.077787 3A -14.353009 4A -14.351254 5A -10.307221 6A -10.264523 7A -10.239580 8A -10.237252 9A -10.170817 10A -10.166606 11A -1.022649 12A -0.985564 13A -0.934802 14A -0.886032 15A -0.815266 16A -0.749561 17A -0.672979 18A -0.612033 19A -0.598064 20A -0.560346 21A -0.542876 22A -0.502420 23A -0.491332 24A -0.479796 25A -0.448890 26A -0.435171 27A -0.425231 28A -0.415148 29A -0.400269 30A -0.386654 31A -0.378921 32A -0.346777 33A -0.311709 34A -0.275533 35A -0.250389 36A -0.242909 37A -0.242479 38A -0.233461 Virtual: 39A -0.071009 40A -0.005081 41A 0.035581 42A 0.047379 43A 0.050295 44A 0.078762 45A 0.107418 46A 0.123859 47A 0.129881 48A 0.134171 49A 0.136254 50A 0.169206 51A 0.214156 52A 0.225065 53A 0.246698 54A 0.276314 55A 0.300084 56A 0.329630 57A 0.332019 58A 0.338721 59A 0.364953 60A 0.388193 61A 0.411443 62A 0.433950 63A 0.443682 64A 0.458719 65A 0.478212 66A 0.482180 67A 0.489149 68A 0.498069 69A 0.511662 70A 0.517425 71A 0.525732 72A 0.545128 73A 0.550908 74A 0.571025 75A 0.603790 76A 0.610313 77A 0.613844 78A 0.632406 79A 0.642440 80A 0.655502 81A 0.671421 82A 0.681608 83A 0.709081 84A 0.713691 85A 0.733242 86A 0.736867 87A 0.758336 88A 0.779737 89A 0.788906 90A 0.818397 91A 0.856408 92A 0.900133 93A 0.916032 94A 0.936908 95A 0.939610 96A 0.946468 97A 0.955315 98A 0.977900 99A 0.996267 100A 1.014259 101A 1.017905 102A 1.031726 103A 1.051643 104A 1.060706 105A 1.072527 106A 1.082809 107A 1.101377 108A 1.126114 109A 1.167393 110A 1.178978 111A 1.227065 112A 1.260406 113A 1.289975 114A 1.327099 115A 1.329400 116A 1.340863 117A 1.412875 118A 1.433519 119A 1.437505 120A 1.450189 121A 1.474743 122A 1.482770 123A 1.488486 124A 1.517668 125A 1.521253 126A 1.529330 127A 1.547382 128A 1.577007 129A 1.587236 130A 1.607295 131A 1.620617 132A 1.635870 133A 1.643352 134A 1.661677 135A 1.669280 136A 1.681560 137A 1.693528 138A 1.711372 139A 1.723717 140A 1.739472 141A 1.769051 142A 1.831932 143A 1.855556 144A 1.877009 145A 1.890673 146A 1.897524 147A 1.936933 148A 1.954407 149A 1.962844 150A 1.972375 151A 2.046623 152A 2.060567 153A 2.064874 154A 2.111784 155A 2.121620 156A 2.127507 157A 2.162350 158A 2.183772 159A 2.195101 160A 2.237800 161A 2.262380 162A 2.267716 163A 2.301212 164A 2.337031 165A 2.361909 166A 2.384973 167A 2.421682 168A 2.435663 169A 2.449508 170A 2.476426 171A 2.608572 172A 2.641734 173A 2.654313 174A 2.693590 175A 2.696898 176A 2.737755 177A 2.786695 178A 2.838975 179A 2.859444 180A 2.928908 181A 2.975736 182A 3.053731 183A 3.177434 184A 3.198179 185A 3.237177 186A 3.385625 187A 3.404243 188A 3.520277 189A 3.623510 190A 3.716011 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63053365413339 => Energetics <= Nuclear Repulsion Energy = 497.6332808031332888 One-Electron Energy = -1659.6145881339512016 Two-Electron Energy = 721.7968897159360040 DFT Exchange-Correlation Energy = -54.4461160392515353 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305336541333304 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 : 1.3624724 -3.9516169 -2.5891445 Dipole Y : -0.2097838 0.1024772 -0.1073066 Dipole Z : 0.1536268 -0.0921864 0.0614404 Magnitude : 2.5920954 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:56:17 2023 Module time: user time = 39.13 seconds = 0.65 minutes system time = 0.09 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 2634.10 seconds = 43.90 minutes system time = 14.77 seconds = 0.25 minutes total time = 2659 seconds = 44.32 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:56:17 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.778903782841 -2.064824860095 0.273288818568 1.007825032230 H -3.810451873515 -2.040256251888 -0.497399057889 1.007825032230 H -0.171918909497 -1.213602038267 0.038447800613 1.007825032230 C -4.204033148396 -1.067022422919 -0.191470906268 12.000000000000 C -1.923538410282 -0.067473765626 0.068526018033 12.000000000000 H -3.843384364397 0.932683855244 0.370831761706 1.007825032230 N -1.269102253562 1.076786115758 0.000829997810 14.003074004430 H -1.823397160378 1.921999146341 -0.075226565815 1.007825032230 H -0.135116110155 1.111323870072 0.005356839035 1.007825032230 C -3.407339354461 -0.035227441735 0.104503630530 12.000000000000 N -1.260614515334 -1.214688934576 0.093371359674 14.003074004430 H -5.290558907391 -0.966950592320 -0.152670298509 1.007825032230 H 3.567256591828 2.153243946613 0.065572724886 1.007825032230 O 1.272751068877 1.145121614605 0.028010741069 15.994914619570 C 4.087324420504 1.193911447121 0.003030941203 12.000000000000 C 1.883524746301 0.028641791393 -0.019140220343 12.000000000000 H 3.869553830498 -0.919429024873 -0.109965090142 1.007825032230 O 1.343615618782 -1.114899278334 -0.041988749768 15.994914619570 C 3.384465309194 0.058676929451 -0.048515548024 12.000000000000 H 5.180477577907 1.194542367008 -0.016208805444 1.007825032230 Nuclear repulsion = 497.633280803133289 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421771 Total Blocks = 3103 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000310808738 -0.000298770899 -0.000095510641 2 -0.000024333680 -0.000039626196 0.000102913489 3 -0.000092716240 -0.000128527285 0.000030260044 4 0.000047694080 -0.000005003191 0.000116042358 5 -0.000039758894 -0.000052852930 0.000070659094 6 0.000132647094 0.000308707757 -0.000155306433 7 -0.000129969936 -0.000133344599 -0.000020841469 8 0.000014601474 0.000038370583 -0.000056824938 9 0.000121183607 0.000038239461 0.000070056976 10 0.000117650002 -0.000136530573 -0.000086214132 11 0.000147121965 0.000127846161 -0.000013985331 12 -0.000034357840 0.000014096051 0.000028994533 13 -0.000038577253 0.000200358359 0.000042327909 14 0.000038687230 0.000061171258 0.000105616110 15 -0.000244786473 -0.000228102283 0.000163392220 16 0.000074777101 -0.000074076046 -0.000065958186 17 0.000190166435 0.000219069421 -0.000053703761 18 -0.000188067863 -0.000044415315 -0.000029020717 19 0.000140478788 0.000136535824 -0.000089630833 20 -0.000014242568 -0.000114161356 -0.000058626454 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:56:32 2023 Module time: user time = 14.96 seconds = 0.25 minutes system time = 0.09 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2649.06 seconds = 44.15 minutes system time = 14.86 seconds = 0.25 minutes total time = 2674 seconds = 44.57 minutes ----------------------------------------- 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 1.000000 1.007825 -3.36164095 -3.90195348 0.51644102 1.000000 1.007825 -7.20071046 -3.85552554 -0.93994799 1.000000 1.007825 -0.32487965 -2.29337548 0.07265581 6.000000 12.000000 -7.94447127 -2.01638015 -0.36182757 6.000000 12.000000 -3.63496079 -0.12750694 0.12949541 1.000000 1.007825 -7.26294384 1.76251705 0.70077047 7.000000 14.003074 -2.39825568 2.03483085 0.00156847 1.000000 1.007825 -3.44572125 3.63205200 -0.14215761 1.000000 1.007825 -0.25533244 2.10009775 0.01012296 6.000000 12.000000 -6.43893820 -0.06657022 0.19748324 7.000000 14.003074 -2.38221618 -2.29542941 0.17644630 1.000000 1.007825 -9.99770739 -1.82727180 -0.28850505 1.000000 1.007825 6.74113798 4.06904134 0.12391449 8.000000 15.994915 2.40515095 2.16396623 0.05293263 6.000000 12.000000 7.72392374 2.25616565 0.00572765 6.000000 12.000000 3.55934592 0.05412514 -0.03616977 1.000000 1.007825 7.31239697 -1.73746905 -0.20780390 8.000000 15.994915 2.53906554 -2.10685429 -0.07934724 6.000000 12.000000 6.39571252 0.11088333 -0.09168110 1.000000 1.007825 9.78968382 2.25735792 -0.03063020 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.361641 -1.778904 Y(1) = -3.901953 -2.064825 Z(1) = 0.516441 0.273289 X(2) = -7.200710 -3.810452 Y(2) = -3.855526 -2.040256 Z(2) = -0.939948 -0.497399 X(3) = -0.324880 -0.171919 Y(3) = -2.293375 -1.213602 Z(3) = 0.072656 0.038448 X(4) = -7.944471 -4.204033 Y(4) = -2.016380 -1.067022 Z(4) = -0.361828 -0.191471 X(5) = -3.634961 -1.923538 Y(5) = -0.127507 -0.067474 Z(5) = 0.129495 0.068526 X(6) = -7.262944 -3.843384 Y(6) = 1.762517 0.932684 Z(6) = 0.700770 0.370832 X(7) = -2.398256 -1.269102 Y(7) = 2.034831 1.076786 Z(7) = 0.001568 0.000830 X(8) = -3.445721 -1.823397 Y(8) = 3.632052 1.921999 Z(8) = -0.142158 -0.075227 X(9) = -0.255332 -0.135116 Y(9) = 2.100098 1.111324 Z(9) = 0.010123 0.005357 X(10) = -6.438938 -3.407339 Y(10) = -0.066570 -0.035227 Z(10) = 0.197483 0.104504 X(11) = -2.382216 -1.260615 Y(11) = -2.295429 -1.214689 Z(11) = 0.176446 0.093371 X(12) = -9.997707 -5.290559 Y(12) = -1.827272 -0.966951 Z(12) = -0.288505 -0.152670 X(13) = 6.741138 3.567257 Y(13) = 4.069041 2.153244 Z(13) = 0.123914 0.065573 X(14) = 2.405151 1.272751 Y(14) = 2.163966 1.145122 Z(14) = 0.052933 0.028011 X(15) = 7.723924 4.087324 Y(15) = 2.256166 1.193911 Z(15) = 0.005728 0.003031 X(16) = 3.559346 1.883525 Y(16) = 0.054125 0.028642 Z(16) = -0.036170 -0.019140 X(17) = 7.312397 3.869554 Y(17) = -1.737469 -0.919429 Z(17) = -0.207804 -0.109965 X(18) = 2.539066 1.343616 Y(18) = -2.106854 -1.114899 Z(18) = -0.079347 -0.041989 X(19) = 6.395713 3.384465 Y(19) = 0.110883 0.058677 Z(19) = -0.091681 -0.048516 X(20) = 9.789684 5.180478 Y(20) = 2.257358 1.194542 Z(20) = -0.030630 -0.016209 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77890 0.00256 0.00037 -1.77853 Y(1) -2.06482 0.00246 0.00175 -2.06308 Z(1) 0.27329 0.00079 0.00661 0.27990 X(2) -3.81045 0.00020 0.00140 -3.80906 Y(2) -2.04026 0.00033 0.00118 -2.03907 Z(2) -0.49740 -0.00085 -0.00411 -0.50151 X(3) -0.17192 0.00076 -0.00034 -0.17226 Y(3) -1.21360 0.00106 -0.00012 -1.21372 Z(3) 0.03845 -0.00025 -0.00030 0.03815 X(4) -4.20403 -0.00039 0.00062 -4.20341 Y(4) -1.06702 0.00004 -0.00009 -1.06712 Z(4) -0.19147 -0.00096 -0.00142 -0.19289 X(5) -1.92354 0.00033 0.00001 -1.92353 Y(5) -0.06747 0.00044 0.00040 -0.06707 Z(5) 0.06853 -0.00058 0.00049 0.06902 X(6) -3.84338 -0.00109 -0.00062 -3.84401 Y(6) 0.93268 -0.00254 -0.00160 0.93109 Z(6) 0.37083 0.00128 0.00431 0.37514 X(7) -1.26910 0.00107 -0.00023 -1.26934 Y(7) 1.07679 0.00110 0.00046 1.07724 Z(7) 0.00083 0.00017 0.00024 0.00107 X(8) -1.82340 -0.00012 -0.00065 -1.82405 Y(8) 1.92200 -0.00032 -0.00005 1.92195 Z(8) -0.07523 0.00047 -0.00118 -0.07641 X(9) -0.13512 -0.00100 -0.00055 -0.13567 Y(9) 1.11132 -0.00032 0.00064 1.11197 Z(9) 0.00536 -0.00058 -0.00057 0.00479 X(10) -3.40734 -0.00097 -0.00006 -3.40740 Y(10) -0.03523 0.00112 -0.00034 -0.03557 Z(10) 0.10450 0.00071 0.00143 0.10593 X(11) -1.26061 -0.00121 -0.00021 -1.26082 Y(11) -1.21469 -0.00105 0.00022 -1.21447 Z(11) 0.09337 0.00012 -0.00035 0.09303 X(12) -5.29056 0.00028 0.00059 -5.28997 Y(12) -0.96695 -0.00012 -0.00114 -0.96809 Z(12) -0.15267 -0.00024 -0.00048 -0.15315 X(13) 3.56726 0.00032 0.00002 3.56728 Y(13) 2.15324 -0.00165 -0.00097 2.15227 Z(13) 0.06557 -0.00035 0.00059 0.06617 X(14) 1.27275 -0.00032 -0.00017 1.27258 Y(14) 1.14512 -0.00050 0.00026 1.14538 Z(14) 0.02801 -0.00087 -0.00144 0.02657 X(15) 4.08732 0.00202 0.00047 4.08780 Y(15) 1.19391 0.00188 -0.00067 1.19324 Z(15) 0.00303 -0.00135 0.00011 0.00314 X(16) 1.88352 -0.00062 -0.00002 1.88351 Y(16) 0.02864 0.00061 0.00036 0.02900 Z(16) -0.01914 0.00054 -0.00025 -0.01939 X(17) 3.86955 -0.00157 -0.00106 3.86849 Y(17) -0.91943 -0.00180 -0.00075 -0.92018 Z(17) -0.10997 0.00044 -0.00093 -0.11090 X(18) 1.34362 0.00155 0.00035 1.34396 Y(18) -1.11490 0.00037 0.00017 -1.11473 Z(18) -0.04199 0.00024 0.00019 -0.04180 X(19) 3.38447 -0.00116 0.00013 3.38460 Y(19) 0.05868 -0.00112 -0.00024 0.05843 Z(19) -0.04852 0.00074 0.00015 -0.04837 X(20) 5.18048 0.00012 0.00043 5.18091 Y(20) 1.19454 0.00094 0.00025 1.19479 Z(20) -0.01621 0.00048 0.00149 -0.01472 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 46 -494.63053365 -9.57e-06 3.11e-04 1.25e-04 o 1.25e-02 2.54e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7785300194 -2.0630785346 0.2798959231 H -3.8090553068 -2.0390733080 -0.5015092317 H -0.1722623517 -1.2137182623 0.0381514722 C -4.2034123449 -1.0671170084 -0.1928890462 C -1.9235260997 -0.0670701307 0.0690197288 H -3.8440050227 0.9310874487 0.3751368931 N -1.2693369750 1.0772429171 0.0010728793 H -1.8240453717 1.9219523189 -0.0764068553 H -0.1356676929 1.1119662923 0.0047873524 C -3.4074006170 -0.0355693531 0.1059311039 N -1.2608240814 -1.2144681291 0.0930254756 H -5.2899673512 -0.9680920559 -0.1531535569 H 3.5672760409 2.1522692467 0.0661660782 O 1.2725769275 1.1453816663 0.0265717512 C 4.0877991737 1.1932382199 0.0031402882 C 1.8835085372 0.0289988373 -0.0193854666 H 3.8684936162 -0.9201773512 -0.1108975936 O 1.3439628126 -1.1147255608 -0.0417978682 C 3.3845995217 0.0584335527 -0.0483662236 H 5.1809092174 1.1947922902 -0.0147197989 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.778601161857 -2.063138426074 0.279964500811 H -3.809126449327 -2.039133199463 -0.501440654012 H -0.172333494214 -1.213778153741 0.038220049841 C -4.203483487401 -1.067176899800 -0.192820468571 C -1.923597242169 -0.067130022082 0.069088306490 H -3.844076165183 0.931027557260 0.375205470724 N -1.269408117465 1.077183025632 0.001141456937 H -1.824116514212 1.921892427451 -0.076338277604 H -0.135738835383 1.111906400916 0.004855930092 C -3.407471759449 -0.035629244567 0.105999681592 N -1.260895223943 -1.214528020518 0.093094053243 H -5.290038493697 -0.968151947325 -0.153084979226 H 3.567204898449 2.152209355251 0.066234655870 O 1.272505784972 1.145321774863 0.026640328902 C 4.087728031169 1.193178328519 0.003208865820 C 1.883437394728 0.028938945829 -0.019316888900 H 3.868422473713 -0.920237242583 -0.110829015915 O 1.343891670147 -1.114785452268 -0.041729290555 C 3.384528379171 0.058373661279 -0.048297645910 H 5.180838074933 1.194732398785 -0.014651221216 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:56:33 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.778601161857 -2.063138426074 0.279964500811 1.007825032230 H -3.809126449327 -2.039133199463 -0.501440654012 1.007825032230 H -0.172333494214 -1.213778153741 0.038220049841 1.007825032230 C -4.203483487401 -1.067176899800 -0.192820468571 12.000000000000 C -1.923597242169 -0.067130022082 0.069088306490 12.000000000000 H -3.844076165183 0.931027557260 0.375205470724 1.007825032230 N -1.269408117465 1.077183025632 0.001141456937 14.003074004430 H -1.824116514212 1.921892427451 -0.076338277604 1.007825032230 H -0.135738835383 1.111906400916 0.004855930092 1.007825032230 C -3.407471759449 -0.035629244567 0.105999681592 12.000000000000 N -1.260895223943 -1.214528020518 0.093094053243 14.003074004430 H -5.290038493697 -0.968151947325 -0.153084979226 1.007825032230 H 3.567204898449 2.152209355251 0.066234655870 1.007825032230 O 1.272505784972 1.145321774863 0.026640328902 15.994914619570 C 4.087728031169 1.193178328519 0.003208865820 12.000000000000 C 1.883437394728 0.028938945829 -0.019316888900 12.000000000000 H 3.868422473713 -0.920237242583 -0.110829015915 1.007825032230 O 1.343891670147 -1.114785452268 -0.041729290555 15.994914619570 C 3.384528379171 0.058373661279 -0.048297645910 12.000000000000 H 5.180838074933 1.194732398785 -0.014651221216 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15113 B = 0.01655 C = 0.01495 [cm^-1] Rotational constants: A = 4530.80554 B = 496.14177 C = 448.18377 [MHz] Nuclear repulsion = 497.632766319795110 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421767 Total Blocks = 3107 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.518 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4127 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9596184009E-03. Reciprocal condition number of the overlap matrix is 3.7245035833E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63108081299237 -4.94631e+02 2.70855e-05 @DF-RKS iter 1: -494.63053937278534 5.41440e-04 6.26377e-06 DIIS @DF-RKS iter 2: -494.63053935076914 2.20162e-08 6.81941e-06 DIIS @DF-RKS iter 3: -494.63053998421748 -6.33448e-07 2.85543e-06 DIIS @DF-RKS iter 4: -494.63054010197385 -1.17756e-07 8.93021e-07 DIIS @DF-RKS iter 5: -494.63054011322174 -1.12479e-08 2.41053e-07 DIIS @DF-RKS iter 6: -494.63054011393160 -7.09861e-10 1.20169e-07 DIIS @DF-RKS iter 7: -494.63054011414437 -2.12765e-10 3.70392e-08 DIIS @DF-RKS iter 8: -494.63054011416506 -2.06910e-11 8.81023e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999256625 ; deviation = -7.434e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078957 2A -19.077711 3A -14.353065 4A -14.351381 5A -10.307295 6A -10.264462 7A -10.239589 8A -10.237257 9A -10.170733 10A -10.166539 11A -1.022589 12A -0.985674 13A -0.934755 14A -0.886193 15A -0.815294 16A -0.749534 17A -0.673016 18A -0.612103 19A -0.598005 20A -0.560389 21A -0.542962 22A -0.502397 23A -0.491489 24A -0.479798 25A -0.448883 26A -0.435194 27A -0.425260 28A -0.415133 29A -0.400281 30A -0.386607 31A -0.378921 32A -0.346675 33A -0.311768 34A -0.275681 35A -0.250364 36A -0.242872 37A -0.242438 38A -0.233391 Virtual: 39A -0.071054 40A -0.004983 41A 0.035641 42A 0.047578 43A 0.050090 44A 0.078714 45A 0.107492 46A 0.123725 47A 0.129927 48A 0.133927 49A 0.136306 50A 0.169186 51A 0.214132 52A 0.224980 53A 0.246671 54A 0.276276 55A 0.300072 56A 0.329577 57A 0.332113 58A 0.338394 59A 0.364900 60A 0.388248 61A 0.411478 62A 0.433980 63A 0.443726 64A 0.458742 65A 0.478165 66A 0.482208 67A 0.489172 68A 0.498022 69A 0.511718 70A 0.517435 71A 0.525687 72A 0.545296 73A 0.550965 74A 0.571034 75A 0.603830 76A 0.610351 77A 0.613860 78A 0.632502 79A 0.642526 80A 0.655547 81A 0.671420 82A 0.681536 83A 0.708906 84A 0.713489 85A 0.732646 86A 0.736978 87A 0.758339 88A 0.779799 89A 0.788970 90A 0.817994 91A 0.856244 92A 0.900063 93A 0.916144 94A 0.936919 95A 0.939530 96A 0.946404 97A 0.954975 98A 0.977894 99A 0.996265 100A 1.014213 101A 1.017971 102A 1.031982 103A 1.051932 104A 1.060769 105A 1.072420 106A 1.082775 107A 1.101210 108A 1.125943 109A 1.167217 110A 1.179009 111A 1.226730 112A 1.260595 113A 1.289922 114A 1.327016 115A 1.329663 116A 1.340818 117A 1.412815 118A 1.433343 119A 1.437475 120A 1.450002 121A 1.474845 122A 1.483016 123A 1.488599 124A 1.517623 125A 1.521227 126A 1.529225 127A 1.547668 128A 1.577189 129A 1.587040 130A 1.607271 131A 1.620530 132A 1.635808 133A 1.643310 134A 1.662149 135A 1.669578 136A 1.681656 137A 1.693194 138A 1.710971 139A 1.723751 140A 1.739514 141A 1.769256 142A 1.831922 143A 1.855599 144A 1.876955 145A 1.890418 146A 1.897586 147A 1.936720 148A 1.954583 149A 1.962897 150A 1.972444 151A 2.046450 152A 2.060308 153A 2.064959 154A 2.112586 155A 2.121555 156A 2.127506 157A 2.162749 158A 2.183021 159A 2.195226 160A 2.237930 161A 2.263245 162A 2.267943 163A 2.301425 164A 2.337062 165A 2.361802 166A 2.385406 167A 2.421497 168A 2.436178 169A 2.449891 170A 2.476548 171A 2.608629 172A 2.641604 173A 2.654088 174A 2.693460 175A 2.696693 176A 2.737648 177A 2.786692 178A 2.839144 179A 2.859738 180A 2.928993 181A 2.975744 182A 3.053649 183A 3.177234 184A 3.198303 185A 3.236725 186A 3.385608 187A 3.404224 188A 3.519967 189A 3.623131 190A 3.715910 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63054011416506 => Energetics <= Nuclear Repulsion Energy = 497.6327663197951097 One-Electron Energy = -1659.6126339369773177 Two-Electron Energy = 721.7957377832825614 DFT Exchange-Correlation Energy = -54.4464102802653755 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305401141650009 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 : 1.3608556 -3.9526674 -2.5918118 Dipole Y : -0.2079336 0.1011635 -0.1067701 Dipole Z : 0.1516480 -0.0864655 0.0651825 Magnitude : 2.5948289 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:57:09 2023 Module time: user time = 36.10 seconds = 0.60 minutes system time = 0.15 seconds = 0.00 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 2685.31 seconds = 44.76 minutes system time = 15.01 seconds = 0.25 minutes total time = 2711 seconds = 45.18 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:57:09 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.778601161857 -2.063138426074 0.279964500811 1.007825032230 H -3.809126449327 -2.039133199463 -0.501440654012 1.007825032230 H -0.172333494214 -1.213778153741 0.038220049841 1.007825032230 C -4.203483487401 -1.067176899800 -0.192820468571 12.000000000000 C -1.923597242169 -0.067130022082 0.069088306490 12.000000000000 H -3.844076165183 0.931027557260 0.375205470724 1.007825032230 N -1.269408117465 1.077183025632 0.001141456937 14.003074004430 H -1.824116514212 1.921892427451 -0.076338277604 1.007825032230 H -0.135738835383 1.111906400916 0.004855930092 1.007825032230 C -3.407471759449 -0.035629244567 0.105999681592 12.000000000000 N -1.260895223943 -1.214528020518 0.093094053243 14.003074004430 H -5.290038493697 -0.968151947325 -0.153084979226 1.007825032230 H 3.567204898449 2.152209355251 0.066234655870 1.007825032230 O 1.272505784972 1.145321774863 0.026640328902 15.994914619570 C 4.087728031169 1.193178328519 0.003208865820 12.000000000000 C 1.883437394728 0.028938945829 -0.019316888900 12.000000000000 H 3.868422473713 -0.920237242583 -0.110829015915 1.007825032230 O 1.343891670147 -1.114785452268 -0.041729290555 15.994914619570 C 3.384528379171 0.058373661279 -0.048297645910 12.000000000000 H 5.180838074933 1.194732398785 -0.014651221216 1.007825032230 Nuclear repulsion = 497.632766319795110 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421767 Total Blocks = 3107 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000161953685 -0.000007083403 -0.000061410482 2 -0.000054344448 0.000005788605 0.000144186242 3 -0.000127114417 -0.000171418240 0.000007638591 4 0.000027822444 -0.000047136941 0.000049337274 5 0.000037724001 -0.000012690585 0.000029287593 6 0.000166616027 0.000190655271 -0.000182911759 7 -0.000053072410 -0.000074514356 0.000037049245 8 0.000025917220 -0.000060085118 -0.000041119545 9 0.000044050492 0.000059859740 0.000071217427 10 0.000047207403 -0.000056879886 -0.000062975127 11 -0.000035241045 -0.000090952113 -0.000031358233 12 -0.000009389191 0.000003851604 0.000038209696 13 -0.000045009216 0.000148824600 0.000054202950 14 0.000008167762 0.000024590876 0.000062590212 15 -0.000237519162 -0.000454872366 0.000007818935 16 -0.000004217313 0.000020754875 0.000009353782 17 0.000131120931 0.000205940034 -0.000122251228 18 -0.000076985727 -0.000047046525 -0.000053080306 19 0.000272089618 0.000283432262 0.000033777907 20 -0.000048118281 -0.000032218410 0.000015587795 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:57:24 2023 Module time: user time = 14.98 seconds = 0.25 minutes system time = 0.13 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2700.29 seconds = 45.00 minutes system time = 15.14 seconds = 0.25 minutes total time = 2726 seconds = 45.43 minutes ----------------------------------------- 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 1.000000 1.007825 -3.36106908 -3.89876658 0.52905623 1.000000 1.007825 -7.19820577 -3.85340328 -0.94758550 1.000000 1.007825 -0.32566311 -2.29370829 0.07222543 6.000000 12.000000 -7.94343256 -2.01667207 -0.36437788 6.000000 12.000000 -3.63507196 -0.12685736 0.13055798 1.000000 1.007825 -7.26425116 1.75938710 0.70903558 7.000000 14.003074 -2.39883368 2.03558091 0.00215704 1.000000 1.007825 -3.44708063 3.63185033 -0.14425844 1.000000 1.007825 -0.25650922 2.10119857 0.00917638 6.000000 12.000000 -6.43918841 -0.06732951 0.20031037 7.000000 14.003074 -2.38274665 -2.29512533 0.17592226 1.000000 1.007825 -9.99672395 -1.82954203 -0.28928868 1.000000 1.007825 6.74104029 4.06708625 0.12516536 8.000000 15.994915 2.40468743 2.16434448 0.05034293 6.000000 12.000000 7.72468645 2.25478026 0.00606388 6.000000 12.000000 3.55918085 0.05468668 -0.03650363 1.000000 1.007825 7.31025901 -1.73899636 -0.20943649 8.000000 15.994915 2.53958720 -2.10663919 -0.07885693 6.000000 12.000000 6.39583170 0.11031023 -0.09126932 1.000000 1.007825 9.79036506 2.25771703 -0.02768680 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.361069 -1.778601 Y(1) = -3.898767 -2.063138 Z(1) = 0.529056 0.279965 X(2) = -7.198206 -3.809126 Y(2) = -3.853403 -2.039133 Z(2) = -0.947586 -0.501441 X(3) = -0.325663 -0.172333 Y(3) = -2.293708 -1.213778 Z(3) = 0.072225 0.038220 X(4) = -7.943433 -4.203483 Y(4) = -2.016672 -1.067177 Z(4) = -0.364378 -0.192820 X(5) = -3.635072 -1.923597 Y(5) = -0.126857 -0.067130 Z(5) = 0.130558 0.069088 X(6) = -7.264251 -3.844076 Y(6) = 1.759387 0.931028 Z(6) = 0.709036 0.375205 X(7) = -2.398834 -1.269408 Y(7) = 2.035581 1.077183 Z(7) = 0.002157 0.001141 X(8) = -3.447081 -1.824117 Y(8) = 3.631850 1.921892 Z(8) = -0.144258 -0.076338 X(9) = -0.256509 -0.135739 Y(9) = 2.101199 1.111906 Z(9) = 0.009176 0.004856 X(10) = -6.439188 -3.407472 Y(10) = -0.067330 -0.035629 Z(10) = 0.200310 0.106000 X(11) = -2.382747 -1.260895 Y(11) = -2.295125 -1.214528 Z(11) = 0.175922 0.093094 X(12) = -9.996724 -5.290038 Y(12) = -1.829542 -0.968152 Z(12) = -0.289289 -0.153085 X(13) = 6.741040 3.567205 Y(13) = 4.067086 2.152209 Z(13) = 0.125165 0.066235 X(14) = 2.404687 1.272506 Y(14) = 2.164344 1.145322 Z(14) = 0.050343 0.026640 X(15) = 7.724686 4.087728 Y(15) = 2.254780 1.193178 Z(15) = 0.006064 0.003209 X(16) = 3.559181 1.883437 Y(16) = 0.054687 0.028939 Z(16) = -0.036504 -0.019317 X(17) = 7.310259 3.868422 Y(17) = -1.738996 -0.920237 Z(17) = -0.209436 -0.110829 X(18) = 2.539587 1.343892 Y(18) = -2.106639 -1.114785 Z(18) = -0.078857 -0.041729 X(19) = 6.395832 3.384528 Y(19) = 0.110310 0.058374 Z(19) = -0.091269 -0.048298 X(20) = 9.790365 5.180838 Y(20) = 2.257717 1.194732 Z(20) = -0.027687 -0.014651 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77860 0.00133 0.00121 -1.77739 Y(1) -2.06314 0.00006 0.00392 -2.05921 Z(1) 0.27996 0.00051 0.01844 0.29840 X(2) -3.80913 0.00045 0.00380 -3.80532 Y(2) -2.03913 -0.00005 0.00318 -2.03596 Z(2) -0.50144 -0.00119 -0.01207 -0.51351 X(3) -0.17233 0.00105 -0.00076 -0.17309 Y(3) -1.21378 0.00141 0.00042 -1.21336 Z(3) 0.03822 -0.00006 -0.00000 0.03822 X(4) -4.20348 -0.00023 0.00139 -4.20209 Y(4) -1.06718 0.00039 -0.00050 -1.06767 Z(4) -0.19282 -0.00041 -0.00356 -0.19638 X(5) -1.92360 -0.00031 -0.00056 -1.92416 Y(5) -0.06713 0.00010 0.00084 -0.06629 Z(5) 0.06909 -0.00024 0.00178 0.07087 X(6) -3.84408 -0.00137 -0.00320 -3.84728 Y(6) 0.93103 -0.00157 -0.00506 0.92597 Z(6) 0.37521 0.00151 0.01334 0.38855 X(7) -1.26941 0.00044 -0.00081 -1.27022 Y(7) 1.07718 0.00061 0.00077 1.07795 Z(7) 0.00114 -0.00031 -0.00026 0.00088 X(8) -1.82412 -0.00021 -0.00129 -1.82541 Y(8) 1.92189 0.00050 0.00002 1.92191 Z(8) -0.07634 0.00034 -0.00357 -0.07991 X(9) -0.13574 -0.00036 -0.00102 -0.13676 Y(9) 1.11191 -0.00049 0.00053 1.11243 Z(9) 0.00486 -0.00059 -0.00194 0.00291 X(10) -3.40747 -0.00039 -0.00068 -3.40815 Y(10) -0.03563 0.00047 -0.00117 -0.03680 Z(10) 0.10600 0.00052 0.00455 0.11055 X(11) -1.26090 0.00029 -0.00062 -1.26151 Y(11) -1.21453 0.00075 0.00064 -1.21389 Z(11) 0.09309 0.00026 0.00049 0.09359 X(12) -5.29004 0.00008 0.00130 -5.28874 Y(12) -0.96815 -0.00003 -0.00305 -0.97120 Z(12) -0.15308 -0.00031 -0.00145 -0.15454 X(13) 3.56720 0.00037 0.00103 3.56823 Y(13) 2.15221 -0.00123 -0.00196 2.15025 Z(13) 0.06623 -0.00045 0.00203 0.06826 X(14) 1.27251 -0.00007 -0.00040 1.27211 Y(14) 1.14532 -0.00020 0.00039 1.14571 Z(14) 0.02664 -0.00052 -0.00330 0.02334 X(15) 4.08773 0.00196 0.00141 4.08914 Y(15) 1.19318 0.00375 -0.00118 1.19200 Z(15) 0.00321 -0.00006 0.00205 0.00526 X(16) 1.88344 0.00003 -0.00003 1.88341 Y(16) 0.02894 -0.00017 0.00056 0.02950 Z(16) -0.01932 -0.00008 -0.00140 -0.02072 X(17) 3.86842 -0.00108 -0.00320 3.86522 Y(17) -0.92024 -0.00170 -0.00218 -0.92242 Z(17) -0.11083 0.00101 -0.00166 -0.11249 X(18) 1.34389 0.00063 0.00043 1.34432 Y(18) -1.11479 0.00039 0.00037 -1.11441 Z(18) -0.04173 0.00044 0.00057 -0.04116 X(19) 3.38453 -0.00224 0.00011 3.38464 Y(19) 0.05837 -0.00234 -0.00078 0.05759 Z(19) -0.04830 -0.00028 -0.00082 -0.04912 X(20) 5.18084 0.00040 0.00137 5.18221 Y(20) 1.19473 0.00027 -0.00026 1.19447 Z(20) -0.01465 -0.00013 0.00376 -0.01090 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 47 -494.63054011 -6.46e-06 4.55e-04 1.15e-04 o 3.48e-02 7.25e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7773870161 -2.0592145881 0.2984039229 H -3.8053248938 -2.0359576294 -0.5135106354 H -0.1730917084 -1.2133594518 0.0382162255 C -4.2020949968 -1.0676730036 -0.1963762272 C -1.9241605343 -0.0662878685 0.0708728447 H -3.8472782482 0.9259712137 0.3885454845 N -1.2702173870 1.0779498062 0.0008766748 H -1.8254073174 1.9219119087 -0.0799121156 H -0.1367618755 1.1124315871 0.0029110773 C -3.4081517919 -0.0367977382 0.1105504863 N -1.2615142363 -1.2138882655 0.0935869299 H -5.2887426798 -0.9712038257 -0.1545366942 H 3.5682302971 2.1502459200 0.0682634759 O 1.2721082741 1.1457099276 0.0233379806 C 4.0891380092 1.1920008311 0.0052635949 C 1.8834110610 0.0295010714 -0.0207194857 H 3.8652236883 -0.9224216281 -0.1124911626 O 1.3443191924 -1.1144146213 -0.0411579620 C 3.3846384536 0.0575921770 -0.0491187162 H 5.1822106403 1.1944716909 -0.0108950898 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.777382630327 -2.059219622625 0.298348815775 H -3.805320507969 -2.035962663892 -0.513565742460 H -0.173087322536 -1.213364486379 0.038161118442 C -4.202090611016 -1.067678038098 -0.196431334272 C -1.924156148516 -0.066292903038 0.070817737610 H -3.847273862382 0.925966179151 0.388490377377 N -1.270213001137 1.077944771711 0.000821567749 H -1.825402931563 1.921906874140 -0.079967222685 H -0.136757489672 1.112426552575 0.002855970222 C -3.408147406080 -0.036802772759 0.110495379246 N -1.261509850457 -1.213893299999 0.093531822792 H -5.288738293966 -0.971208860261 -0.154591801331 H 3.568234682895 2.150240885441 0.068208368780 O 1.272112659893 1.145704893075 0.023282873512 C 4.089142394989 1.191995796521 0.005208487862 C 1.883415446830 0.029496036843 -0.020774592827 H 3.865228074087 -0.922426662616 -0.112546269674 O 1.344323578233 -1.114419655801 -0.041213069054 C 3.384642839394 0.057587142506 -0.049173823318 H 5.182215026157 1.194466656364 -0.010950196899 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:57:24 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.777382630327 -2.059219622625 0.298348815775 1.007825032230 H -3.805320507969 -2.035962663892 -0.513565742460 1.007825032230 H -0.173087322536 -1.213364486379 0.038161118442 1.007825032230 C -4.202090611016 -1.067678038098 -0.196431334272 12.000000000000 C -1.924156148516 -0.066292903038 0.070817737610 12.000000000000 H -3.847273862382 0.925966179151 0.388490377377 1.007825032230 N -1.270213001137 1.077944771711 0.000821567749 14.003074004430 H -1.825402931563 1.921906874140 -0.079967222685 1.007825032230 H -0.136757489672 1.112426552575 0.002855970222 1.007825032230 C -3.408147406080 -0.036802772759 0.110495379246 12.000000000000 N -1.261509850457 -1.213893299999 0.093531822792 14.003074004430 H -5.288738293966 -0.971208860261 -0.154591801331 1.007825032230 H 3.568234682895 2.150240885441 0.068208368780 1.007825032230 O 1.272112659893 1.145704893075 0.023282873512 15.994914619570 C 4.089142394989 1.191995796521 0.005208487862 12.000000000000 C 1.883415446830 0.029496036843 -0.020774592827 12.000000000000 H 3.865228074087 -0.922426662616 -0.112546269674 1.007825032230 O 1.344323578233 -1.114419655801 -0.041213069054 15.994914619570 C 3.384642839394 0.057587142506 -0.049173823318 12.000000000000 H 5.182215026157 1.194466656364 -0.010950196899 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15109 B = 0.01655 C = 0.01495 [cm^-1] Rotational constants: A = 4529.55865 B = 496.06186 C = 448.15880 [MHz] Nuclear repulsion = 497.606556889118110 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421783 Total Blocks = 3109 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4127 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9651425726E-03. Reciprocal condition number of the overlap matrix is 3.7348696905E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63070276607903 -4.94631e+02 7.14319e-05 @DF-RKS iter 1: -494.63054759756000 1.55169e-04 1.38883e-05 DIIS @DF-RKS iter 2: -494.63054919570862 -1.59815e-06 1.16426e-05 DIIS @DF-RKS iter 3: -494.63055074937807 -1.55367e-06 6.83966e-06 DIIS @DF-RKS iter 4: -494.63055151701548 -7.67637e-07 1.29734e-06 DIIS @DF-RKS iter 5: -494.63055153907266 -2.20572e-08 6.46730e-07 DIIS @DF-RKS iter 6: -494.63055154472642 -5.65376e-09 2.70529e-07 DIIS @DF-RKS iter 7: -494.63055154575392 -1.02750e-09 8.04987e-08 DIIS @DF-RKS iter 8: -494.63055154584521 -9.12905e-11 2.03192e-08 DIIS @DF-RKS iter 9: -494.63055154585084 -5.62750e-12 6.45317e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999285512 ; deviation = -7.145e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078920 2A -19.077607 3A -14.353155 4A -14.351596 5A -10.307408 6A -10.264358 7A -10.239572 8A -10.237226 9A -10.170723 10A -10.166551 11A -1.022521 12A -0.985817 13A -0.934678 14A -0.886366 15A -0.815307 16A -0.749383 17A -0.672975 18A -0.612106 19A -0.598001 20A -0.560432 21A -0.543026 22A -0.502330 23A -0.491783 24A -0.479715 25A -0.448842 26A -0.435209 27A -0.425223 28A -0.415018 29A -0.400261 30A -0.386562 31A -0.378889 32A -0.346678 33A -0.311871 34A -0.275926 35A -0.250248 36A -0.242826 37A -0.242397 38A -0.233280 Virtual: 39A -0.071082 40A -0.004977 41A 0.035797 42A 0.048111 43A 0.049578 44A 0.078590 45A 0.107618 46A 0.123290 47A 0.129935 48A 0.133224 49A 0.136411 50A 0.169136 51A 0.214124 52A 0.224828 53A 0.246572 54A 0.276182 55A 0.300009 56A 0.329327 57A 0.332077 58A 0.337622 59A 0.364759 60A 0.388322 61A 0.411648 62A 0.434157 63A 0.443855 64A 0.458776 65A 0.478064 66A 0.482189 67A 0.489249 68A 0.497863 69A 0.511845 70A 0.517542 71A 0.525700 72A 0.545414 73A 0.551144 74A 0.570995 75A 0.603946 76A 0.610338 77A 0.613930 78A 0.632571 79A 0.642594 80A 0.655627 81A 0.671334 82A 0.681313 83A 0.708428 84A 0.712981 85A 0.730858 86A 0.736968 87A 0.758353 88A 0.779751 89A 0.789059 90A 0.816973 91A 0.855802 92A 0.899921 93A 0.916378 94A 0.937012 95A 0.939539 96A 0.946222 97A 0.953932 98A 0.977974 99A 0.996474 100A 1.014022 101A 1.017800 102A 1.032733 103A 1.052494 104A 1.060792 105A 1.072053 106A 1.082624 107A 1.100868 108A 1.125803 109A 1.166749 110A 1.178993 111A 1.225871 112A 1.261190 113A 1.289746 114A 1.326548 115A 1.330320 116A 1.340438 117A 1.412572 118A 1.432839 119A 1.437463 120A 1.449436 121A 1.475130 122A 1.483313 123A 1.489018 124A 1.517373 125A 1.521171 126A 1.529094 127A 1.547913 128A 1.577834 129A 1.586579 130A 1.606994 131A 1.619960 132A 1.635469 133A 1.643064 134A 1.663073 135A 1.670229 136A 1.681919 137A 1.692582 138A 1.709828 139A 1.723706 140A 1.739660 141A 1.769533 142A 1.831532 143A 1.855425 144A 1.876524 145A 1.889594 146A 1.897747 147A 1.936093 148A 1.954733 149A 1.962693 150A 1.972373 151A 2.045892 152A 2.059558 153A 2.064981 154A 2.114492 155A 2.121247 156A 2.127349 157A 2.163382 158A 2.180944 159A 2.195278 160A 2.237805 161A 2.264938 162A 2.268107 163A 2.301451 164A 2.336755 165A 2.360821 166A 2.386160 167A 2.421313 168A 2.437381 169A 2.450765 170A 2.476582 171A 2.608795 172A 2.641334 173A 2.653359 174A 2.693123 175A 2.696484 176A 2.737369 177A 2.786182 178A 2.839023 179A 2.860180 180A 2.928755 181A 2.975849 182A 3.053188 183A 3.176460 184A 3.198409 185A 3.235498 186A 3.385416 187A 3.403989 188A 3.519194 189A 3.622332 190A 3.715354 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63055154585084 => Energetics <= Nuclear Repulsion Energy = 497.6065568891181101 One-Electron Energy = -1659.5600532955929793 Two-Electron Energy = 721.7692526173668739 DFT Exchange-Correlation Energy = -54.4463077567427689 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305515458507784 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 : 1.3588417 -3.9533377 -2.5944960 Dipole Y : -0.2020341 0.0969403 -0.1050937 Dipole Z : 0.1454753 -0.0711922 0.0742831 Magnitude : 2.5976860 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:58:04 2023 Module time: user time = 39.11 seconds = 0.65 minutes system time = 0.16 seconds = 0.00 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 2739.55 seconds = 45.66 minutes system time = 15.30 seconds = 0.26 minutes total time = 2766 seconds = 46.10 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:58:04 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.777382630327 -2.059219622625 0.298348815775 1.007825032230 H -3.805320507969 -2.035962663892 -0.513565742460 1.007825032230 H -0.173087322536 -1.213364486379 0.038161118442 1.007825032230 C -4.202090611016 -1.067678038098 -0.196431334272 12.000000000000 C -1.924156148516 -0.066292903038 0.070817737610 12.000000000000 H -3.847273862382 0.925966179151 0.388490377377 1.007825032230 N -1.270213001137 1.077944771711 0.000821567749 14.003074004430 H -1.825402931563 1.921906874140 -0.079967222685 1.007825032230 H -0.136757489672 1.112426552575 0.002855970222 1.007825032230 C -3.408147406080 -0.036802772759 0.110495379246 12.000000000000 N -1.261509850457 -1.213893299999 0.093531822792 14.003074004430 H -5.288738293966 -0.971208860261 -0.154591801331 1.007825032230 H 3.568234682895 2.150240885441 0.068208368780 1.007825032230 O 1.272112659893 1.145704893075 0.023282873512 15.994914619570 C 4.089142394989 1.191995796521 0.005208487862 12.000000000000 C 1.883415446830 0.029496036843 -0.020774592827 12.000000000000 H 3.865228074087 -0.922426662616 -0.112546269674 1.007825032230 O 1.344323578233 -1.114419655801 -0.041213069054 15.994914619570 C 3.384642839394 0.057587142506 -0.049173823318 12.000000000000 H 5.182215026157 1.194466656364 -0.010950196899 1.007825032230 Nuclear repulsion = 497.606556889117996 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421783 Total Blocks = 3109 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000039918063 0.000285578071 0.000100801050 2 -0.000038192915 -0.000054780111 0.000168847196 3 -0.000127553229 -0.000226341825 -0.000063525890 4 -0.000067079500 -0.000005627361 0.000021335864 5 0.000088598112 -0.000059636302 -0.000075065292 6 0.000091335143 -0.000012947227 -0.000194735637 7 0.000077350840 0.000050245799 0.000156504068 8 0.000031278267 -0.000200702332 0.000002577782 9 -0.000040215775 0.000031920232 0.000058054202 10 -0.000021911554 0.000092903716 -0.000087161371 11 -0.000225793383 -0.000193911634 -0.000133538416 12 0.000041574728 0.000032426768 0.000038877069 13 0.000091073082 -0.000200578672 -0.000015341945 14 -0.000023540799 -0.000042299640 0.000059870607 15 0.000041408357 0.000251625043 0.000121456584 16 -0.000064374008 0.000066082472 0.000011304262 17 -0.000119565629 0.000187062087 -0.000144082963 18 0.000127230624 0.000033850693 -0.000020665762 19 0.000155447114 -0.000240993491 -0.000032010022 20 -0.000068177560 0.000094670516 0.000033985089 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:58:19 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2754.46 seconds = 45.91 minutes system time = 15.42 seconds = 0.26 minutes total time = 2781 seconds = 46.35 minutes ----------------------------------------- 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 1.000000 1.007825 -3.35876639 -3.89136112 0.56379755 1.000000 1.007825 -7.19101358 -3.84741184 -0.97049860 1.000000 1.007825 -0.32708764 -2.29292657 0.07211406 6.000000 12.000000 -7.94080041 -2.01761908 -0.37120142 6.000000 12.000000 -3.63612814 -0.12527543 0.13382613 1.000000 1.007825 -7.27029393 1.74982248 0.73414042 7.000000 14.003074 -2.40035469 2.03702040 0.00155254 1.000000 1.007825 -3.44951161 3.63187763 -0.15111615 1.000000 1.007825 -0.25843420 2.10218152 0.00539700 6.000000 12.000000 -6.44046519 -0.06954716 0.20880600 7.000000 14.003074 -2.38390812 -2.29392588 0.17674953 1.000000 1.007825 -9.99426692 -1.83531876 -0.29213617 1.000000 1.007825 6.74298630 4.06336638 0.12889514 8.000000 15.994915 2.40394453 2.16506847 0.04399825 6.000000 12.000000 7.72735921 2.25254560 0.00984262 6.000000 12.000000 3.55913937 0.05573943 -0.03925829 1.000000 1.007825 7.30422247 -1.74313376 -0.21268163 8.000000 15.994915 2.54040339 -2.10594794 -0.07788141 6.000000 12.000000 6.39604800 0.10882393 -0.09292506 1.000000 1.007825 9.79296712 2.25721485 -0.02069287 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.358766 -1.777383 Y(1) = -3.891361 -2.059220 Z(1) = 0.563798 0.298349 X(2) = -7.191014 -3.805321 Y(2) = -3.847412 -2.035963 Z(2) = -0.970499 -0.513566 X(3) = -0.327088 -0.173087 Y(3) = -2.292927 -1.213364 Z(3) = 0.072114 0.038161 X(4) = -7.940800 -4.202091 Y(4) = -2.017619 -1.067678 Z(4) = -0.371201 -0.196431 X(5) = -3.636128 -1.924156 Y(5) = -0.125275 -0.066293 Z(5) = 0.133826 0.070818 X(6) = -7.270294 -3.847274 Y(6) = 1.749822 0.925966 Z(6) = 0.734140 0.388490 X(7) = -2.400355 -1.270213 Y(7) = 2.037020 1.077945 Z(7) = 0.001553 0.000822 X(8) = -3.449512 -1.825403 Y(8) = 3.631878 1.921907 Z(8) = -0.151116 -0.079967 X(9) = -0.258434 -0.136757 Y(9) = 2.102182 1.112427 Z(9) = 0.005397 0.002856 X(10) = -6.440465 -3.408147 Y(10) = -0.069547 -0.036803 Z(10) = 0.208806 0.110495 X(11) = -2.383908 -1.261510 Y(11) = -2.293926 -1.213893 Z(11) = 0.176750 0.093532 X(12) = -9.994267 -5.288738 Y(12) = -1.835319 -0.971209 Z(12) = -0.292136 -0.154592 X(13) = 6.742986 3.568235 Y(13) = 4.063366 2.150241 Z(13) = 0.128895 0.068208 X(14) = 2.403945 1.272113 Y(14) = 2.165068 1.145705 Z(14) = 0.043998 0.023283 X(15) = 7.727359 4.089142 Y(15) = 2.252546 1.191996 Z(15) = 0.009843 0.005208 X(16) = 3.559139 1.883415 Y(16) = 0.055739 0.029496 Z(16) = -0.039258 -0.020775 X(17) = 7.304222 3.865228 Y(17) = -1.743134 -0.922427 Z(17) = -0.212682 -0.112546 X(18) = 2.540403 1.344324 Y(18) = -2.105948 -1.114420 Z(18) = -0.077881 -0.041213 X(19) = 6.396048 3.384643 Y(19) = 0.108824 0.057587 Z(19) = -0.092925 -0.049174 X(20) = 9.792967 5.182215 Y(20) = 2.257215 1.194467 Z(20) = -0.020693 -0.010950 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77738 0.00033 0.00199 -1.77539 Y(1) -2.05922 -0.00235 0.00134 -2.05788 Z(1) 0.29835 -0.00083 0.00424 0.30259 X(2) -3.80532 0.00031 0.00213 -3.80319 Y(2) -2.03596 0.00045 0.00054 -2.03542 Z(2) -0.51357 -0.00139 -0.00528 -0.51885 X(3) -0.17309 0.00105 0.00057 -0.17251 Y(3) -1.21336 0.00186 0.00229 -1.21108 Z(3) 0.03816 0.00052 -0.00018 0.03798 X(4) -4.20209 0.00055 0.00070 -4.20139 Y(4) -1.06768 0.00005 -0.00123 -1.06891 Z(4) -0.19643 -0.00018 -0.00165 -0.19808 X(5) -1.92416 -0.00073 -0.00071 -1.92487 Y(5) -0.06629 0.00049 0.00051 -0.06579 Z(5) 0.07082 0.00062 0.00083 0.07165 X(6) -3.84727 -0.00075 -0.00298 -3.85026 Y(6) 0.92597 0.00011 -0.00333 0.92264 Z(6) 0.38849 0.00160 0.00614 0.39463 X(7) -1.27021 -0.00064 -0.00096 -1.27117 Y(7) 1.07794 -0.00041 0.00074 1.07869 Z(7) 0.00082 -0.00129 -0.00015 0.00067 X(8) -1.82540 -0.00026 -0.00068 -1.82609 Y(8) 1.92191 0.00165 0.00087 1.92278 Z(8) -0.07997 -0.00002 0.00075 -0.07921 X(9) -0.13676 0.00033 -0.00120 -0.13796 Y(9) 1.11243 -0.00026 0.00022 1.11265 Z(9) 0.00286 -0.00048 -0.00086 0.00200 X(10) -3.40815 0.00018 -0.00077 -3.40892 Y(10) -0.03680 -0.00077 -0.00114 -0.03794 Z(10) 0.11050 0.00072 0.00228 0.11278 X(11) -1.26151 0.00186 0.00017 -1.26133 Y(11) -1.21389 0.00160 0.00089 -1.21300 Z(11) 0.09353 0.00110 -0.00017 0.09336 X(12) -5.28874 -0.00034 0.00064 -5.28810 Y(12) -0.97121 -0.00027 -0.00277 -0.97398 Z(12) -0.15459 -0.00032 -0.00096 -0.15556 X(13) 3.56823 -0.00075 0.00193 3.57016 Y(13) 2.15024 0.00165 -0.00104 2.14920 Z(13) 0.06821 0.00013 -0.00166 0.06655 X(14) 1.27211 0.00019 0.00012 1.27224 Y(14) 1.14570 0.00035 0.00072 1.14642 Z(14) 0.02328 -0.00049 -0.00221 0.02108 X(15) 4.08914 -0.00034 0.00139 4.09054 Y(15) 1.19200 -0.00207 -0.00159 1.19041 Z(15) 0.00521 -0.00100 -0.00114 0.00407 X(16) 1.88342 0.00053 -0.00014 1.88327 Y(16) 0.02950 -0.00054 0.00067 0.03017 Z(16) -0.02077 -0.00009 -0.00003 -0.02080 X(17) 3.86523 0.00099 -0.00225 3.86298 Y(17) -0.92243 -0.00154 -0.00195 -0.92437 Z(17) -0.11255 0.00119 0.00276 -0.10978 X(18) 1.34432 -0.00105 -0.00055 1.34377 Y(18) -1.11442 -0.00028 0.00075 -1.11367 Z(18) -0.04121 0.00017 0.00110 -0.04012 X(19) 3.38464 -0.00128 -0.00013 3.38451 Y(19) 0.05759 0.00199 -0.00064 0.05695 Z(19) -0.04917 0.00026 0.00096 -0.04821 X(20) 5.18222 0.00056 0.00150 5.18371 Y(20) 1.19447 -0.00078 -0.00221 1.19226 Z(20) -0.01095 -0.00028 0.00074 -0.01021 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 48 -494.63055155 -1.14e-05 2.86e-04 * 1.16e-04 o 1.16e-02 3.41e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7753938674 -2.0578802099 0.3025879902 H -3.8031919859 -2.0354209514 -0.5188475623 H -0.1725145697 -1.2110782133 0.0379789828 C -4.2013905060 -1.0689124446 -0.1980792736 C -1.9248650813 -0.0657863743 0.0716492005 H -3.8502583525 0.9226369132 0.3946309515 N -1.2711700702 1.0786867946 0.0006682965 H -1.8260863983 1.9227765875 -0.0792137902 H -0.1379602348 1.1126487199 0.0019951780 C -3.4089164604 -0.0379410307 0.1127759478 N -1.2613348692 -1.2129999888 0.0933591415 H -5.2881014911 -0.9739823030 -0.1555565328 H 3.5701628403 2.1491992274 0.0665517938 O 1.2722355973 1.1464245654 0.0210770159 C 4.0905373779 1.1904094257 0.0040658000 C 1.8832741063 0.0301680929 -0.0208025380 H 3.8629796742 -0.9243728186 -0.1097818907 O 1.3437723193 -1.1136739219 -0.0401153864 C 3.3845120983 0.0569515223 -0.0482116184 H 5.1837142590 1.1922575531 -0.0102065610 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.775309302845 -2.057874989324 0.302598420169 H -3.803107421290 -2.035415730837 -0.518837132393 H -0.172430005145 -1.211072992709 0.037989412744 C -4.201305941437 -1.068907224040 -0.198068843680 C -1.924780516728 -0.065781153725 0.071659630434 H -3.850173787911 0.922642133828 0.394641381448 N -1.271085505618 1.078692015182 0.000678726464 H -1.826001833681 1.922781808045 -0.079203360213 H -0.137875670228 1.112653940495 0.002005607912 C -3.408831895872 -0.037935810122 0.112786377704 N -1.261250304650 -1.212994768236 0.093369571411 H -5.288016926495 -0.973977082400 -0.155546102879 H 3.570247404894 2.149204447987 0.066562223724 O 1.272320161863 1.146429786005 0.021087445885 C 4.090621942457 1.190414646241 0.004076229943 C 1.883358670888 0.030173313472 -0.020792108028 H 3.863064238730 -0.924367598048 -0.109771460744 O 1.343856883847 -1.113668701338 -0.040104956429 C 3.384596662895 0.056956742905 -0.048201188420 H 5.183798823559 1.192262773709 -0.010196131025 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:58:19 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.775309302845 -2.057874989324 0.302598420169 1.007825032230 H -3.803107421290 -2.035415730837 -0.518837132393 1.007825032230 H -0.172430005145 -1.211072992709 0.037989412744 1.007825032230 C -4.201305941437 -1.068907224040 -0.198068843680 12.000000000000 C -1.924780516728 -0.065781153725 0.071659630434 12.000000000000 H -3.850173787911 0.922642133828 0.394641381448 1.007825032230 N -1.271085505618 1.078692015182 0.000678726464 14.003074004430 H -1.826001833681 1.922781808045 -0.079203360213 1.007825032230 H -0.137875670228 1.112653940495 0.002005607912 1.007825032230 C -3.408831895872 -0.037935810122 0.112786377704 12.000000000000 N -1.261250304650 -1.212994768236 0.093369571411 14.003074004430 H -5.288016926495 -0.973977082400 -0.155546102879 1.007825032230 H 3.570247404894 2.149204447987 0.066562223724 1.007825032230 O 1.272320161863 1.146429786005 0.021087445885 15.994914619570 C 4.090621942457 1.190414646241 0.004076229943 12.000000000000 C 1.883358670888 0.030173313472 -0.020792108028 12.000000000000 H 3.863064238730 -0.924367598048 -0.109771460744 1.007825032230 O 1.343856883847 -1.113668701338 -0.040104956429 15.994914619570 C 3.384596662895 0.056956742905 -0.048201188420 12.000000000000 H 5.183798823559 1.192262773709 -0.010196131025 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15111 B = 0.01654 C = 0.01495 [cm^-1] Rotational constants: A = 4530.08982 B = 495.97220 C = 448.11066 [MHz] Nuclear repulsion = 497.589853508224905 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421811 Total Blocks = 3110 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4127 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9675472865E-03. Reciprocal condition number of the overlap matrix is 3.7395895660E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63044582798886 -4.94630e+02 3.79411e-05 @DF-RKS iter 1: -494.63055769587783 -1.11868e-04 5.32366e-06 DIIS @DF-RKS iter 2: -494.63055739226525 3.03613e-07 7.64731e-06 DIIS @DF-RKS iter 3: -494.63055830146266 -9.09197e-07 1.89726e-06 DIIS @DF-RKS iter 4: -494.63055835996624 -5.85036e-08 4.00523e-07 DIIS @DF-RKS iter 5: -494.63055836166660 -1.70036e-09 2.77892e-07 DIIS @DF-RKS iter 6: -494.63055836310673 -1.44013e-09 6.04980e-08 DIIS @DF-RKS iter 7: -494.63055836317210 -6.53699e-11 1.56591e-08 DIIS @DF-RKS iter 8: -494.63055836317579 -3.69482e-12 4.48401e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999311014 ; deviation = -6.890e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078925 2A -19.077609 3A -14.353054 4A -14.351698 5A -10.307458 6A -10.264338 7A -10.239572 8A -10.237207 9A -10.170765 10A -10.166564 11A -1.022545 12A -0.985806 13A -0.934675 14A -0.886345 15A -0.815292 16A -0.749389 17A -0.672953 18A -0.612116 19A -0.598043 20A -0.560396 21A -0.542979 22A -0.502284 23A -0.491877 24A -0.479648 25A -0.448815 26A -0.435208 27A -0.425168 28A -0.415030 29A -0.400256 30A -0.386572 31A -0.378941 32A -0.346599 33A -0.311880 34A -0.275947 35A -0.250271 36A -0.242819 37A -0.242396 38A -0.233306 Virtual: 39A -0.071080 40A -0.004976 41A 0.035875 42A 0.048303 43A 0.049419 44A 0.078537 45A 0.107620 46A 0.123123 47A 0.129971 48A 0.133040 49A 0.136362 50A 0.169088 51A 0.214241 52A 0.224810 53A 0.246450 54A 0.276167 55A 0.300025 56A 0.329202 57A 0.332051 58A 0.337426 59A 0.364750 60A 0.388340 61A 0.411721 62A 0.434263 63A 0.443957 64A 0.458796 65A 0.478013 66A 0.482164 67A 0.489224 68A 0.497731 69A 0.511923 70A 0.517584 71A 0.525742 72A 0.545418 73A 0.551172 74A 0.570942 75A 0.604010 76A 0.610349 77A 0.613923 78A 0.632589 79A 0.642596 80A 0.655650 81A 0.671261 82A 0.681233 83A 0.708292 84A 0.712878 85A 0.730265 86A 0.736965 87A 0.758297 88A 0.779740 89A 0.789149 90A 0.816727 91A 0.855688 92A 0.899902 93A 0.916740 94A 0.936976 95A 0.939301 96A 0.946198 97A 0.953821 98A 0.978032 99A 0.996575 100A 1.014012 101A 1.017693 102A 1.032863 103A 1.052387 104A 1.060994 105A 1.071981 106A 1.082490 107A 1.100859 108A 1.126000 109A 1.166597 110A 1.178985 111A 1.225644 112A 1.261354 113A 1.289702 114A 1.326155 115A 1.330447 116A 1.340072 117A 1.412851 118A 1.432655 119A 1.437366 120A 1.449093 121A 1.475311 122A 1.483271 123A 1.489217 124A 1.517263 125A 1.521119 126A 1.529139 127A 1.547940 128A 1.578274 129A 1.586431 130A 1.606764 131A 1.619716 132A 1.635252 133A 1.643139 134A 1.663322 135A 1.670320 136A 1.682039 137A 1.692624 138A 1.709294 139A 1.723605 140A 1.739768 141A 1.769470 142A 1.831361 143A 1.855276 144A 1.876300 145A 1.889192 146A 1.897775 147A 1.935993 148A 1.954829 149A 1.962574 150A 1.972318 151A 2.045869 152A 2.059195 153A 2.064909 154A 2.115172 155A 2.121271 156A 2.127482 157A 2.163438 158A 2.180581 159A 2.194977 160A 2.237739 161A 2.265245 162A 2.268078 163A 2.301464 164A 2.336532 165A 2.359937 166A 2.386439 167A 2.421689 168A 2.437675 169A 2.450690 170A 2.476428 171A 2.608915 172A 2.641126 173A 2.653115 174A 2.693234 175A 2.695980 176A 2.737049 177A 2.785655 178A 2.838917 179A 2.860413 180A 2.928701 181A 2.975939 182A 3.053270 183A 3.176382 184A 3.198348 185A 3.235686 186A 3.385519 187A 3.403697 188A 3.519081 189A 3.622826 190A 3.714114 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63055836317579 => Energetics <= Nuclear Repulsion Energy = 497.5898535082249055 One-Electron Energy = -1659.5268278754228959 Two-Electron Energy = 721.7525880577845783 DFT Exchange-Correlation Energy = -54.4461720537623535 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305583631757372 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 : 1.3566109 -3.9510115 -2.5944006 Dipole Y : -0.1960031 0.0913290 -0.1046742 Dipole Z : 0.1441753 -0.0657597 0.0784155 Magnitude : 2.5976952 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:58:55 2023 Module time: user time = 36.17 seconds = 0.60 minutes system time = 0.14 seconds = 0.00 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 2790.78 seconds = 46.51 minutes system time = 15.56 seconds = 0.26 minutes total time = 2817 seconds = 46.95 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:58:55 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.775309302845 -2.057874989324 0.302598420169 1.007825032230 H -3.803107421290 -2.035415730837 -0.518837132393 1.007825032230 H -0.172430005145 -1.211072992709 0.037989412744 1.007825032230 C -4.201305941437 -1.068907224040 -0.198068843680 12.000000000000 C -1.924780516728 -0.065781153725 0.071659630434 12.000000000000 H -3.850173787911 0.922642133828 0.394641381448 1.007825032230 N -1.271085505618 1.078692015182 0.000678726464 14.003074004430 H -1.826001833681 1.922781808045 -0.079203360213 1.007825032230 H -0.137875670228 1.112653940495 0.002005607912 1.007825032230 C -3.408831895872 -0.037935810122 0.112786377704 12.000000000000 N -1.261250304650 -1.212994768236 0.093369571411 14.003074004430 H -5.288016926495 -0.973977082400 -0.155546102879 1.007825032230 H 3.570247404894 2.149204447987 0.066562223724 1.007825032230 O 1.272320161863 1.146429786005 0.021087445885 15.994914619570 C 4.090621942457 1.190414646241 0.004076229943 12.000000000000 C 1.883358670888 0.030173313472 -0.020792108028 12.000000000000 H 3.863064238730 -0.924367598048 -0.109771460744 1.007825032230 O 1.343856883847 -1.113668701338 -0.040104956429 15.994914619570 C 3.384596662895 0.056956742905 -0.048201188420 12.000000000000 H 5.183798823559 1.192262773709 -0.010196131025 1.007825032230 Nuclear repulsion = 497.589853508224849 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421811 Total Blocks = 3110 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000185688443 0.000592612626 0.000073396547 2 -0.000039110203 -0.000079058640 0.000191541695 3 -0.000098217352 -0.000133268396 -0.000081336569 4 -0.000156251321 -0.000045795919 -0.000026661498 5 0.000015279669 -0.000042861877 -0.000099074376 6 -0.000013519368 -0.000097357098 -0.000192668506 7 0.000027089980 0.000247806179 0.000106196756 8 0.000090642152 -0.000267090866 0.000041473714 9 0.000028389494 -0.000068110608 0.000090255345 10 0.000021009972 0.000196822182 -0.000042508496 11 -0.000418001230 -0.000622741248 -0.000085972482 12 0.000078742129 0.000051288615 0.000031833781 13 0.000012343845 -0.000127060937 0.000072698596 14 0.000042938379 -0.000097422266 0.000018325562 15 0.000114251559 0.000037406142 -0.000121184049 16 -0.000060990532 0.000079080842 0.000045397951 17 -0.000177927997 0.000061886996 -0.000150861979 18 0.000123504910 0.000036997257 -0.000035122304 19 0.000134747214 0.000017878643 0.000063167822 20 -0.000000150355 0.000147094126 0.000109305258 *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:59:10 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2805.69 seconds = 46.76 minutes system time = 15.68 seconds = 0.26 minutes total time = 2832 seconds = 47.20 minutes ----------------------------------------- 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 1.000000 1.007825 -3.35484837 -3.88882013 0.57182814 1.000000 1.007825 -7.18683145 -3.84637828 -0.98046008 1.000000 1.007825 -0.32584549 -2.28859627 0.07178959 6.000000 12.000000 -7.93931760 -2.01994191 -0.37429587 6.000000 12.000000 -3.63730803 -0.12430836 0.13541708 1.000000 1.007825 -7.27577399 1.74354094 0.74576413 7.000000 14.003074 -2.40200349 2.03843248 0.00128261 1.000000 1.007825 -3.45064337 3.63353102 -0.14967266 1.000000 1.007825 -0.26054726 2.10261122 0.00379005 6.000000 12.000000 -6.44175869 -0.07168829 0.21313536 7.000000 14.003074 -2.38341765 -2.29222790 0.17644292 1.000000 1.007825 -9.99290374 -1.84054994 -0.29393953 1.000000 1.007825 6.74678980 4.06140779 0.12578437 8.000000 15.994915 2.40433665 2.16643832 0.03984950 6.000000 12.000000 7.73015515 2.24955766 0.00770296 6.000000 12.000000 3.55903208 0.05701930 -0.03929139 1.000000 1.007825 7.30013342 -1.74680160 -0.20743800 8.000000 15.994915 2.53952146 -2.10452884 -0.07578738 6.000000 12.000000 6.39596074 0.10763265 -0.09108705 1.000000 1.007825 9.79596007 2.25305011 -0.01926790 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.354848 -1.775309 Y(1) = -3.888820 -2.057875 Z(1) = 0.571828 0.302598 X(2) = -7.186831 -3.803107 Y(2) = -3.846378 -2.035416 Z(2) = -0.980460 -0.518837 X(3) = -0.325845 -0.172430 Y(3) = -2.288596 -1.211073 Z(3) = 0.071790 0.037989 X(4) = -7.939318 -4.201306 Y(4) = -2.019942 -1.068907 Z(4) = -0.374296 -0.198069 X(5) = -3.637308 -1.924781 Y(5) = -0.124308 -0.065781 Z(5) = 0.135417 0.071660 X(6) = -7.275774 -3.850174 Y(6) = 1.743541 0.922642 Z(6) = 0.745764 0.394641 X(7) = -2.402003 -1.271086 Y(7) = 2.038432 1.078692 Z(7) = 0.001283 0.000679 X(8) = -3.450643 -1.826002 Y(8) = 3.633531 1.922782 Z(8) = -0.149673 -0.079203 X(9) = -0.260547 -0.137876 Y(9) = 2.102611 1.112654 Z(9) = 0.003790 0.002006 X(10) = -6.441759 -3.408832 Y(10) = -0.071688 -0.037936 Z(10) = 0.213135 0.112786 X(11) = -2.383418 -1.261250 Y(11) = -2.292228 -1.212995 Z(11) = 0.176443 0.093370 X(12) = -9.992904 -5.288017 Y(12) = -1.840550 -0.973977 Z(12) = -0.293940 -0.155546 X(13) = 6.746790 3.570247 Y(13) = 4.061408 2.149204 Z(13) = 0.125784 0.066562 X(14) = 2.404337 1.272320 Y(14) = 2.166438 1.146430 Z(14) = 0.039849 0.021087 X(15) = 7.730155 4.090622 Y(15) = 2.249558 1.190415 Z(15) = 0.007703 0.004076 X(16) = 3.559032 1.883359 Y(16) = 0.057019 0.030173 Z(16) = -0.039291 -0.020792 X(17) = 7.300133 3.863064 Y(17) = -1.746802 -0.924368 Z(17) = -0.207438 -0.109771 X(18) = 2.539521 1.343857 Y(18) = -2.104529 -1.113669 Z(18) = -0.075787 -0.040105 X(19) = 6.395961 3.384597 Y(19) = 0.107633 0.056957 Z(19) = -0.091087 -0.048201 X(20) = 9.795960 5.183799 Y(20) = 2.253050 1.192263 Z(20) = -0.019268 -0.010196 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.77531 -0.00153 0.00529 -1.77002 Y(1) -2.05787 -0.00488 0.00206 -2.05582 Z(1) 0.30260 -0.00060 0.00551 0.30810 X(2) -3.80311 0.00032 0.00525 -3.79786 Y(2) -2.03542 0.00065 0.00137 -2.03404 Z(2) -0.51884 -0.00158 -0.00997 -0.52881 X(3) -0.17243 0.00081 0.00321 -0.16922 Y(3) -1.21107 0.00110 0.00548 -1.20559 Z(3) 0.03799 0.00067 -0.00008 0.03791 X(4) -4.20131 0.00129 0.00202 -4.19929 Y(4) -1.06891 0.00038 -0.00240 -1.07131 Z(4) -0.19807 0.00022 -0.00259 -0.20066 X(5) -1.92478 -0.00013 -0.00081 -1.92559 Y(5) -0.06578 0.00035 0.00121 -0.06457 Z(5) 0.07166 0.00082 0.00152 0.07317 X(6) -3.85017 0.00011 -0.00432 -3.85449 Y(6) 0.92264 0.00080 -0.00565 0.91699 Z(6) 0.39464 0.00159 0.01129 0.40593 X(7) -1.27109 -0.00022 -0.00204 -1.27312 Y(7) 1.07869 -0.00204 0.00193 1.08062 Z(7) 0.00068 -0.00087 0.00036 0.00104 X(8) -1.82600 -0.00075 -0.00144 -1.82744 Y(8) 1.92278 0.00220 0.00268 1.92546 Z(8) -0.07920 -0.00034 0.00250 -0.07670 X(9) -0.13788 -0.00023 -0.00290 -0.14077 Y(9) 1.11265 0.00056 0.00179 1.11444 Z(9) 0.00201 -0.00074 -0.00170 0.00031 X(10) -3.40883 -0.00017 -0.00093 -3.40976 Y(10) -0.03794 -0.00162 -0.00218 -0.04012 Z(10) 0.11279 0.00035 0.00440 0.11719 X(11) -1.26125 0.00344 0.00181 -1.25944 Y(11) -1.21299 0.00513 0.00272 -1.21028 Z(11) 0.09337 0.00071 -0.00148 0.09189 X(12) -5.28802 -0.00065 0.00163 -5.28638 Y(12) -0.97398 -0.00042 -0.00586 -0.97984 Z(12) -0.15555 -0.00026 -0.00160 -0.15715 X(13) 3.57025 -0.00010 0.00418 3.57443 Y(13) 2.14920 0.00105 -0.00154 2.14766 Z(13) 0.06656 -0.00060 -0.00525 0.06131 X(14) 1.27232 -0.00035 0.00001 1.27233 Y(14) 1.14643 0.00080 0.00115 1.14758 Z(14) 0.02109 -0.00015 -0.00430 0.01678 X(15) 4.09062 -0.00094 0.00173 4.09235 Y(15) 1.19041 -0.00031 -0.00314 1.18728 Z(15) 0.00408 0.00100 -0.00147 0.00261 X(16) 1.88336 0.00050 -0.00059 1.88277 Y(16) 0.03017 -0.00065 0.00095 0.03112 Z(16) -0.02079 -0.00037 0.00002 -0.02077 X(17) 3.86306 0.00147 -0.00277 3.86029 Y(17) -0.92437 -0.00051 -0.00329 -0.92766 Z(17) -0.10977 0.00124 0.00769 -0.10208 X(18) 1.34386 -0.00102 -0.00142 1.34244 Y(18) -1.11367 -0.00030 0.00099 -1.11268 Z(18) -0.04010 0.00029 0.00327 -0.03683 X(19) 3.38460 -0.00111 -0.00077 3.38383 Y(19) 0.05696 -0.00015 -0.00170 0.05526 Z(19) -0.04820 -0.00052 0.00190 -0.04630 X(20) 5.18380 0.00000 0.00185 5.18565 Y(20) 1.19226 -0.00121 -0.00589 1.18637 Z(20) -0.01020 -0.00090 -0.00002 -0.01021 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 49 -494.63055836 -6.82e-06 6.23e-04 1.61e-04 o 2.13e-02 6.75e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7700153521 -2.0558175331 0.3081045835 H -3.7978582806 -2.0340417118 -0.5288094742 H -0.1692225957 -1.2055910774 0.0379070743 C -4.1992858077 -1.0713099336 -0.2006610457 C -1.9255943132 -0.0645668941 0.0731746567 H -3.8544917266 0.9169883804 0.4059272235 N -1.2731232681 1.0806206362 0.0010389841 H -1.8274375831 1.9254576199 -0.0767021547 H -0.1407726175 1.1144410287 0.0003072628 C -3.4097611833 -0.0401171871 0.1171859539 N -1.2594368327 -1.2102759845 0.0918945514 H -5.2863828974 -0.9798395005 -0.1571459341 H 3.5744266642 2.1476608123 0.0613086604 O 1.2723262824 1.1475825612 0.0167839890 C 4.0923533843 1.1872763048 0.0026068774 C 1.8827724147 0.0311211112 -0.0207714422 H 3.8602904059 -0.9276621550 -0.1020808334 O 1.3424418590 -1.1126773185 -0.0368339931 C 3.3838258852 0.0552613218 -0.0462992565 H 5.1856489701 1.1863713127 -0.0102120339 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.769960515065 -2.055841218900 0.307952480309 H -3.797803443538 -2.034065397520 -0.528961577371 H -0.169167758701 -1.205614763168 0.037754971079 C -4.199230970640 -1.071333619397 -0.200813148909 C -1.925539476131 -0.064590579866 0.073022553489 H -3.854436889601 0.916964694634 0.405775120249 N -1.273068431026 1.080596950408 0.000886880915 H -1.827382746067 1.925433934099 -0.076854257901 H -0.140717780433 1.114417342952 0.000155159566 C -3.409706346214 -0.040140872870 0.117033850658 N -1.259381995645 -1.210299670268 0.091742448156 H -5.286328060396 -0.979863186262 -0.157298037340 H 3.574481501283 2.147637126587 0.061156557213 O 1.272381119427 1.147558875435 0.016631885809 C 4.092408221357 1.187252619012 0.002454774171 C 1.882827251747 0.031097425468 -0.020923545415 H 3.860345242916 -0.927685840740 -0.102232936633 O 1.342496696033 -1.112701004289 -0.036986096299 C 3.383880722249 0.055237636048 -0.046451359682 H 5.185703807168 1.186347626989 -0.010364137074 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:59:10 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.769960515065 -2.055841218900 0.307952480309 1.007825032230 H -3.797803443538 -2.034065397520 -0.528961577371 1.007825032230 H -0.169167758701 -1.205614763168 0.037754971079 1.007825032230 C -4.199230970640 -1.071333619397 -0.200813148909 12.000000000000 C -1.925539476131 -0.064590579866 0.073022553489 12.000000000000 H -3.854436889601 0.916964694634 0.405775120249 1.007825032230 N -1.273068431026 1.080596950408 0.000886880915 14.003074004430 H -1.827382746067 1.925433934099 -0.076854257901 1.007825032230 H -0.140717780433 1.114417342952 0.000155159566 1.007825032230 C -3.409706346214 -0.040140872870 0.117033850658 12.000000000000 N -1.259381995645 -1.210299670268 0.091742448156 14.003074004430 H -5.286328060396 -0.979863186262 -0.157298037340 1.007825032230 H 3.574481501283 2.147637126587 0.061156557213 1.007825032230 O 1.272381119427 1.147558875435 0.016631885809 15.994914619570 C 4.092408221357 1.187252619012 0.002454774171 12.000000000000 C 1.882827251747 0.031097425468 -0.020923545415 12.000000000000 H 3.860345242916 -0.927685840740 -0.102232936633 1.007825032230 O 1.342496696033 -1.112701004289 -0.036986096299 15.994914619570 C 3.383880722249 0.055237636048 -0.046451359682 12.000000000000 H 5.185703807168 1.186347626989 -0.010364137074 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15112 B = 0.01655 C = 0.01495 [cm^-1] Rotational constants: A = 4530.40352 B = 496.00734 C = 448.17343 [MHz] Nuclear repulsion = 497.602348937856505 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421827 Total Blocks = 3105 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4238 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9709522292E-03. Reciprocal condition number of the overlap matrix is 3.7465587827E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62994191535091 -4.94630e+02 7.55006e-05 @DF-RKS iter 1: -494.63056725420762 -6.25339e-04 1.43314e-05 DIIS @DF-RKS iter 2: -494.63056011503335 7.13917e-06 2.64956e-05 DIIS @DF-RKS iter 3: -494.63057154492935 -1.14299e-05 2.64554e-06 DIIS @DF-RKS iter 4: -494.63057163517391 -9.02446e-08 1.38129e-06 DIIS @DF-RKS iter 5: -494.63057166302451 -2.78506e-08 5.75256e-07 DIIS @DF-RKS iter 6: -494.63057166809887 -5.07436e-09 2.44224e-07 DIIS @DF-RKS iter 7: -494.63057166891122 -8.12349e-10 8.02293e-08 DIIS @DF-RKS iter 8: -494.63057166900558 -9.43601e-11 2.72585e-08 DIIS @DF-RKS iter 9: -494.63057166901530 -9.72022e-12 8.44809e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999362665 ; deviation = -6.373e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078969 2A -19.077729 3A -14.352698 4A -14.351814 5A -10.307412 6A -10.264411 7A -10.239511 8A -10.237108 9A -10.170873 10A -10.166649 11A -1.022653 12A -0.985695 13A -0.934755 14A -0.886092 15A -0.815194 16A -0.749477 17A -0.672825 18A -0.611967 19A -0.598182 20A -0.560158 21A -0.542885 22A -0.502236 23A -0.491842 24A -0.479514 25A -0.448854 26A -0.435141 27A -0.425041 28A -0.414983 29A -0.400145 30A -0.386661 31A -0.379017 32A -0.346631 33A -0.311833 34A -0.275866 35A -0.250356 36A -0.242866 37A -0.242415 38A -0.233463 Virtual: 39A -0.070961 40A -0.005078 41A 0.035998 42A 0.048597 43A 0.049301 44A 0.078456 45A 0.107526 46A 0.122836 47A 0.129928 48A 0.132710 49A 0.136246 50A 0.169058 51A 0.214548 52A 0.224839 53A 0.246383 54A 0.276166 55A 0.300047 56A 0.328989 57A 0.331961 58A 0.337227 59A 0.364688 60A 0.388313 61A 0.411784 62A 0.434469 63A 0.444244 64A 0.458856 65A 0.478048 66A 0.482293 67A 0.489146 68A 0.497559 69A 0.512131 70A 0.517682 71A 0.525895 72A 0.545315 73A 0.551235 74A 0.570850 75A 0.604047 76A 0.610267 77A 0.613814 78A 0.632564 79A 0.642505 80A 0.655789 81A 0.671115 82A 0.681155 83A 0.708054 84A 0.712686 85A 0.729257 86A 0.736875 87A 0.758191 88A 0.779671 89A 0.789326 90A 0.816366 91A 0.855622 92A 0.900020 93A 0.917243 94A 0.936957 95A 0.939051 96A 0.946091 97A 0.953489 98A 0.978116 99A 0.996926 100A 1.014047 101A 1.017484 102A 1.033193 103A 1.052086 104A 1.061129 105A 1.071892 106A 1.082082 107A 1.101012 108A 1.126379 109A 1.166364 110A 1.179061 111A 1.225334 112A 1.261712 113A 1.289600 114A 1.325666 115A 1.330963 116A 1.339461 117A 1.413618 118A 1.432359 119A 1.437334 120A 1.448625 121A 1.475587 122A 1.483291 123A 1.489846 124A 1.517059 125A 1.521119 126A 1.529238 127A 1.547529 128A 1.578950 129A 1.586188 130A 1.606398 131A 1.619306 132A 1.634937 133A 1.643427 134A 1.663665 135A 1.670674 136A 1.682191 137A 1.692580 138A 1.708921 139A 1.723434 140A 1.739919 141A 1.769340 142A 1.831056 143A 1.854975 144A 1.875908 145A 1.888436 146A 1.897829 147A 1.935724 148A 1.954926 149A 1.962433 150A 1.972206 151A 2.045807 152A 2.058415 153A 2.064629 154A 2.116492 155A 2.120964 156A 2.127511 157A 2.163255 158A 2.179324 159A 2.194688 160A 2.237512 161A 2.265444 162A 2.268024 163A 2.301183 164A 2.335881 165A 2.358699 166A 2.386864 167A 2.422112 168A 2.437962 169A 2.450600 170A 2.476448 171A 2.609338 172A 2.641225 173A 2.652863 174A 2.693723 175A 2.695835 176A 2.736403 177A 2.784446 178A 2.838399 179A 2.860076 180A 2.927827 181A 2.975953 182A 3.054139 183A 3.176508 184A 3.198094 185A 3.235816 186A 3.385818 187A 3.402896 188A 3.519393 189A 3.625220 190A 3.712023 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63057166901530 => Energetics <= Nuclear Repulsion Energy = 497.6023489378565046 One-Electron Energy = -1659.5537640879606442 Two-Electron Energy = 721.7666465651132057 DFT Exchange-Correlation Energy = -54.4458030840243552 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305716690152963 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 : 1.3520386 -3.9411385 -2.5891000 Dipole Y : -0.1853753 0.0827887 -0.1025866 Dipole Z : 0.1436145 -0.0593493 0.0842652 Magnitude : 2.5925013 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 15:59:50 2023 Module time: user time = 39.24 seconds = 0.65 minutes system time = 0.11 seconds = 0.00 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 2845.08 seconds = 47.42 minutes system time = 15.79 seconds = 0.26 minutes total time = 2872 seconds = 47.87 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 15:59:50 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.769960515065 -2.055841218900 0.307952480309 1.007825032230 H -3.797803443538 -2.034065397520 -0.528961577371 1.007825032230 H -0.169167758701 -1.205614763168 0.037754971079 1.007825032230 C -4.199230970640 -1.071333619397 -0.200813148909 12.000000000000 C -1.925539476131 -0.064590579866 0.073022553489 12.000000000000 H -3.854436889601 0.916964694634 0.405775120249 1.007825032230 N -1.273068431026 1.080596950408 0.000886880915 14.003074004430 H -1.827382746067 1.925433934099 -0.076854257901 1.007825032230 H -0.140717780433 1.114417342952 0.000155159566 1.007825032230 C -3.409706346214 -0.040140872870 0.117033850658 12.000000000000 N -1.259381995645 -1.210299670268 0.091742448156 14.003074004430 H -5.286328060396 -0.979863186262 -0.157298037340 1.007825032230 H 3.574481501283 2.147637126587 0.061156557213 1.007825032230 O 1.272381119427 1.147558875435 0.016631885809 15.994914619570 C 4.092408221357 1.187252619012 0.002454774171 12.000000000000 C 1.882827251747 0.031097425468 -0.020923545415 12.000000000000 H 3.860345242916 -0.927685840740 -0.102232936633 1.007825032230 O 1.342496696033 -1.112701004289 -0.036986096299 15.994914619570 C 3.383880722249 0.055237636048 -0.046451359682 12.000000000000 H 5.185703807168 1.186347626989 -0.010364137074 1.007825032230 Nuclear repulsion = 497.602348937856505 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421827 Total Blocks = 3105 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000208086622 0.000426211845 0.000181127083 2 -0.000015588094 -0.000110013165 0.000183971583 3 -0.000016721121 -0.000001486547 -0.000052079475 4 -0.000122691618 -0.000050771115 -0.000017870939 5 -0.000028732186 0.000073624783 -0.000094405139 6 -0.000171457823 -0.000081131075 -0.000176611726 7 -0.000106490646 -0.000050510043 0.000065702862 8 0.000107098911 -0.000081211245 0.000075159384 9 0.000234566578 -0.000108296837 0.000109937741 10 0.000032421006 0.000153724278 -0.000019839441 11 -0.000275001645 -0.000471174613 -0.000239320930 12 -0.000003950902 0.000080852116 0.000008180893 13 0.000030103169 -0.000108324626 0.000130310250 14 -0.000010069274 -0.000072401256 0.000015595523 15 0.000047820394 -0.000001734379 -0.000149124101 16 0.000040980772 0.000082785893 -0.000001827332 17 -0.000127577144 -0.000108723979 -0.000071540169 18 0.000056265498 0.000020588561 -0.000023301774 19 -0.000033139906 0.000155802688 -0.000006147082 20 0.000068511027 0.000140076130 0.000092083461 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:00:05 2023 Module time: user time = 14.92 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2860.00 seconds = 47.67 minutes system time = 15.91 seconds = 0.27 minutes total time = 2887 seconds = 48.12 minutes ----------------------------------------- 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 1.000000 1.007825 -3.34474063 -3.88497686 0.58194585 1.000000 1.007825 -7.17680839 -3.84382652 -0.99959251 1.000000 1.007825 -0.31968073 -2.27828172 0.07134656 6.000000 12.000000 -7.93539647 -2.02452713 -0.37948185 6.000000 12.000000 -3.63874225 -0.12205851 0.13799263 1.000000 1.007825 -7.28383009 1.73281214 0.76680385 7.000000 14.003074 -2.40575067 2.04203229 0.00167596 1.000000 1.007825 -3.45325292 3.63854281 -0.14523350 1.000000 1.007825 -0.26591807 2.10594357 0.00029321 6.000000 12.000000 -6.44341116 -0.07585526 0.22116193 7.000000 14.003074 -2.37988706 -2.28713491 0.17336810 1.000000 1.007825 -9.98971224 -1.85167306 -0.29725021 1.000000 1.007825 6.75479108 4.05844599 0.11556914 8.000000 15.994915 2.40445184 2.16857199 0.03142971 6.000000 12.000000 7.73353073 2.24358229 0.00463885 6.000000 12.000000 3.55802785 0.05876562 -0.03953977 1.000000 1.007825 7.29499526 -1.75307217 -0.19319225 8.000000 15.994915 2.53695108 -2.10270016 -0.06989359 6.000000 12.000000 6.39460781 0.10438400 -0.08778035 1.000000 1.007825 9.79955996 2.24187210 -0.01958538 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.344741 -1.769961 Y(1) = -3.884977 -2.055841 Z(1) = 0.581946 0.307952 X(2) = -7.176808 -3.797803 Y(2) = -3.843827 -2.034065 Z(2) = -0.999593 -0.528962 X(3) = -0.319681 -0.169168 Y(3) = -2.278282 -1.205615 Z(3) = 0.071347 0.037755 X(4) = -7.935396 -4.199231 Y(4) = -2.024527 -1.071334 Z(4) = -0.379482 -0.200813 X(5) = -3.638742 -1.925539 Y(5) = -0.122059 -0.064591 Z(5) = 0.137993 0.073023 X(6) = -7.283830 -3.854437 Y(6) = 1.732812 0.916965 Z(6) = 0.766804 0.405775 X(7) = -2.405751 -1.273068 Y(7) = 2.042032 1.080597 Z(7) = 0.001676 0.000887 X(8) = -3.453253 -1.827383 Y(8) = 3.638543 1.925434 Z(8) = -0.145233 -0.076854 X(9) = -0.265918 -0.140718 Y(9) = 2.105944 1.114417 Z(9) = 0.000293 0.000155 X(10) = -6.443411 -3.409706 Y(10) = -0.075855 -0.040141 Z(10) = 0.221162 0.117034 X(11) = -2.379887 -1.259382 Y(11) = -2.287135 -1.210300 Z(11) = 0.173368 0.091742 X(12) = -9.989712 -5.286328 Y(12) = -1.851673 -0.979863 Z(12) = -0.297250 -0.157298 X(13) = 6.754791 3.574482 Y(13) = 4.058446 2.147637 Z(13) = 0.115569 0.061157 X(14) = 2.404452 1.272381 Y(14) = 2.168572 1.147559 Z(14) = 0.031430 0.016632 X(15) = 7.733531 4.092408 Y(15) = 2.243582 1.187253 Z(15) = 0.004639 0.002455 X(16) = 3.558028 1.882827 Y(16) = 0.058766 0.031097 Z(16) = -0.039540 -0.020924 X(17) = 7.294995 3.860345 Y(17) = -1.753072 -0.927686 Z(17) = -0.193192 -0.102233 X(18) = 2.536951 1.342497 Y(18) = -2.102700 -1.112701 Z(18) = -0.069894 -0.036986 X(19) = 6.394608 3.383881 Y(19) = 0.104384 0.055238 Z(19) = -0.087780 -0.046451 X(20) = 9.799560 5.185704 Y(20) = 2.241872 1.186348 Z(20) = -0.019585 -0.010364 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.76996 -0.00171 0.00753 -1.76243 Y(1) -2.05584 -0.00351 0.00229 -2.05355 Z(1) 0.30795 -0.00149 0.00048 0.30843 X(2) -3.79780 0.00013 0.00609 -3.79172 Y(2) -2.03407 0.00091 0.00136 -2.03271 Z(2) -0.52896 -0.00152 -0.01250 -0.54146 X(3) -0.16917 0.00014 0.00569 -0.16348 Y(3) -1.20561 0.00001 0.00835 -1.19727 Z(3) 0.03775 0.00043 -0.00036 0.03740 X(4) -4.19923 0.00101 0.00254 -4.19669 Y(4) -1.07133 0.00042 -0.00327 -1.07460 Z(4) -0.20081 0.00015 -0.00311 -0.20392 X(5) -1.92554 0.00024 -0.00099 -1.92653 Y(5) -0.06459 -0.00061 0.00173 -0.06286 Z(5) 0.07302 0.00078 0.00182 0.07484 X(6) -3.85444 0.00141 -0.00417 -3.85860 Y(6) 0.91696 0.00067 -0.00665 0.91032 Z(6) 0.40578 0.00146 0.01348 0.41925 X(7) -1.27307 0.00088 -0.00363 -1.27670 Y(7) 1.08060 0.00042 0.00372 1.08432 Z(7) 0.00089 -0.00054 0.00025 0.00113 X(8) -1.82738 -0.00088 -0.00304 -1.83043 Y(8) 1.92543 0.00067 0.00460 1.93004 Z(8) -0.07685 -0.00062 0.00443 -0.07242 X(9) -0.14072 -0.00193 -0.00667 -0.14739 Y(9) 1.11442 0.00089 0.00404 1.11845 Z(9) 0.00016 -0.00091 -0.00298 -0.00283 X(10) -3.40971 -0.00027 -0.00103 -3.41074 Y(10) -0.04014 -0.00127 -0.00297 -0.04311 Z(10) 0.11703 0.00016 0.00503 0.12207 X(11) -1.25938 0.00227 0.00314 -1.25624 Y(11) -1.21030 0.00388 0.00423 -1.20607 Z(11) 0.09174 0.00197 -0.00104 0.09070 X(12) -5.28633 0.00003 0.00206 -5.28426 Y(12) -0.97986 -0.00067 -0.00801 -0.98787 Z(12) -0.15730 -0.00007 -0.00220 -0.15950 X(13) 3.57448 -0.00025 0.00388 3.57836 Y(13) 2.14764 0.00089 -0.00246 2.14517 Z(13) 0.06116 -0.00107 -0.00983 0.05133 X(14) 1.27238 0.00008 0.00129 1.27367 Y(14) 1.14756 0.00060 0.00130 1.14886 Z(14) 0.01663 -0.00013 -0.00617 0.01046 X(15) 4.09241 -0.00039 0.00162 4.09403 Y(15) 1.18725 0.00001 -0.00430 1.18295 Z(15) 0.00245 0.00123 -0.00250 -0.00004 X(16) 1.88283 -0.00034 -0.00053 1.88230 Y(16) 0.03110 -0.00068 0.00068 0.03178 Z(16) -0.02092 0.00002 0.00052 -0.02040 X(17) 3.86035 0.00105 -0.00156 3.85879 Y(17) -0.92769 0.00090 -0.00448 -0.93217 Z(17) -0.10223 0.00059 0.01205 -0.09018 X(18) 1.34250 -0.00046 -0.00255 1.33994 Y(18) -1.11270 -0.00017 0.00092 -1.11178 Z(18) -0.03699 0.00019 0.00530 -0.03168 X(19) 3.38388 0.00027 -0.00055 3.38333 Y(19) 0.05524 -0.00128 -0.00318 0.05206 Z(19) -0.04645 0.00005 0.00334 -0.04311 X(20) 5.18570 -0.00056 0.00165 5.18735 Y(20) 1.18635 -0.00115 -0.00794 1.17841 Z(20) -0.01036 -0.00076 -0.00199 -0.01235 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 50 -494.63057167 -1.33e-05 4.71e-04 1.34e-04 o 2.55e-02 9.14e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7624321913 -2.0535472052 0.3084340297 H -3.7917150329 -2.0327069203 -0.5414645213 H -0.1634758947 -1.1972681198 0.0373956397 C -4.1966870902 -1.0746019776 -0.2039205214 C -1.9265340941 -0.0628559658 0.0748438451 H -3.8586021870 0.9103172393 0.4192514559 N -1.2766958783 1.0843214245 0.0011338623 H -1.8304271633 1.9300350108 -0.0724212169 H -0.1473918008 1.1184537597 -0.0028297366 C -3.4107402318 -0.0431124964 0.1220662436 N -1.2562427309 -1.2060693080 0.0907022975 H -5.2842640385 -0.9878728818 -0.1594967629 H 3.5783590165 2.1451749791 0.0513312866 O 1.2736744993 1.1488567158 0.0104599145 C 4.0940257130 1.1829526059 -0.0000411927 C 1.8822977119 0.0317806525 -0.0204002207 H 3.8587862689 -0.9321693017 -0.0901836191 O 1.3399425794 -1.1117775493 -0.0316815808 C 3.3833333801 0.0520568490 -0.0431138227 H 5.1873534552 1.1784097361 -0.0123515046 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.762412603908 -2.053563482614 0.308174031382 H -3.791695445488 -2.032723197739 -0.541724519594 H -0.163456307243 -1.197284397187 0.037135641437 C -4.196667502759 -1.074618255017 -0.204180519672 C -1.926514506652 -0.062872243261 0.074583846856 H -3.858582599564 0.910300961825 0.418991457596 N -1.276676290915 1.084305147054 0.000873863984 H -1.830407575898 1.930018733384 -0.072681215179 H -0.147372213352 1.118437482313 -0.003089734838 C -3.410720644362 -0.043128773816 0.121806245313 N -1.256223143485 -1.206085585435 0.090442299269 H -5.284244451051 -0.987889159200 -0.159756761140 H 3.578378603946 2.145158701671 0.051071288378 O 1.273694086694 1.148840438321 0.010199916254 C 4.094045300456 1.182936328493 -0.000301191004 C 1.882317299342 0.031764375049 -0.020660218985 H 3.858805856285 -0.932185579130 -0.090443617368 O 1.339962166815 -1.111793826772 -0.031941579046 C 3.383352967523 0.052040571523 -0.043373820978 H 5.187373042569 1.178393458680 -0.012611502886 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:00:05 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.762412603908 -2.053563482614 0.308174031382 1.007825032230 H -3.791695445488 -2.032723197739 -0.541724519594 1.007825032230 H -0.163456307243 -1.197284397187 0.037135641437 1.007825032230 C -4.196667502759 -1.074618255017 -0.204180519672 12.000000000000 C -1.926514506652 -0.062872243261 0.074583846856 12.000000000000 H -3.858582599564 0.910300961825 0.418991457596 1.007825032230 N -1.276676290915 1.084305147054 0.000873863984 14.003074004430 H -1.830407575898 1.930018733384 -0.072681215179 1.007825032230 H -0.147372213352 1.118437482313 -0.003089734838 1.007825032230 C -3.410720644362 -0.043128773816 0.121806245313 12.000000000000 N -1.256223143485 -1.206085585435 0.090442299269 14.003074004430 H -5.284244451051 -0.987889159200 -0.159756761140 1.007825032230 H 3.578378603946 2.145158701671 0.051071288378 1.007825032230 O 1.273694086694 1.148840438321 0.010199916254 15.994914619570 C 4.094045300456 1.182936328493 -0.000301191004 12.000000000000 C 1.882317299342 0.031764375049 -0.020660218985 12.000000000000 H 3.858805856285 -0.932185579130 -0.090443617368 1.007825032230 O 1.339962166815 -1.111793826772 -0.031941579046 15.994914619570 C 3.383352967523 0.052040571523 -0.043373820978 12.000000000000 H 5.187373042569 1.178393458680 -0.012611502886 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15106 B = 0.01655 C = 0.01495 [cm^-1] Rotational constants: A = 4528.63322 B = 496.07152 C = 448.24585 [MHz] Nuclear repulsion = 497.600483005972990 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421823 Total Blocks = 3099 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4404 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9756687659E-03. Reciprocal condition number of the overlap matrix is 3.7562645735E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62966092728715 -4.94630e+02 1.11547e-04 @DF-RKS iter 1: -494.63057567260773 -9.14745e-04 2.34130e-05 DIIS @DF-RKS iter 2: -494.63054984575859 2.58268e-05 4.80990e-05 DIIS @DF-RKS iter 3: -494.63058690159494 -3.70558e-05 2.65339e-06 DIIS @DF-RKS iter 4: -494.63058693249201 -3.08971e-08 2.48659e-06 DIIS @DF-RKS iter 5: -494.63058702121225 -8.87202e-08 8.60949e-07 DIIS @DF-RKS iter 6: -494.63058703117844 -9.96619e-09 3.69190e-07 DIIS @DF-RKS iter 7: -494.63058703319160 -2.01317e-09 1.08120e-07 DIIS @DF-RKS iter 8: -494.63058703339266 -2.01055e-10 2.80699e-08 DIIS @DF-RKS iter 9: -494.63058703340579 -1.31308e-11 1.05398e-08 DIIS @DF-RKS iter 10: -494.63058703340505 7.38964e-13 3.28211e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999418518 ; deviation = -5.815e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078716 2A -19.077783 3A -14.352283 4A -14.352246 5A -10.307540 6A -10.264343 7A -10.239583 8A -10.237125 9A -10.170849 10A -10.166628 11A -1.022549 12A -0.985634 13A -0.934630 14A -0.885952 15A -0.815168 16A -0.749439 17A -0.672910 18A -0.612004 19A -0.598176 20A -0.559805 21A -0.542860 22A -0.502176 23A -0.491881 24A -0.479519 25A -0.448980 26A -0.435022 27A -0.424884 28A -0.414826 29A -0.400027 30A -0.386576 31A -0.379112 32A -0.346588 33A -0.311866 34A -0.275841 35A -0.250336 36A -0.242727 37A -0.242185 38A -0.233541 Virtual: 39A -0.070930 40A -0.005048 41A 0.036028 42A 0.048488 43A 0.049298 44A 0.078362 45A 0.107487 46A 0.122499 47A 0.129993 48A 0.132369 49A 0.136214 50A 0.169119 51A 0.214957 52A 0.224805 53A 0.246212 54A 0.276107 55A 0.300118 56A 0.328672 57A 0.331837 58A 0.337089 59A 0.364734 60A 0.388290 61A 0.411608 62A 0.434528 63A 0.444656 64A 0.458854 65A 0.478087 66A 0.482414 67A 0.489172 68A 0.497250 69A 0.512325 70A 0.517692 71A 0.525895 72A 0.545254 73A 0.551260 74A 0.570780 75A 0.603971 76A 0.610209 77A 0.613647 78A 0.632688 79A 0.642522 80A 0.655937 81A 0.670952 82A 0.681235 83A 0.707754 84A 0.712530 85A 0.728328 86A 0.736865 87A 0.757920 88A 0.779640 89A 0.789487 90A 0.816140 91A 0.855459 92A 0.900204 93A 0.917758 94A 0.936802 95A 0.938967 96A 0.945912 97A 0.953050 98A 0.978148 99A 0.997256 100A 1.014216 101A 1.017440 102A 1.033542 103A 1.051498 104A 1.061214 105A 1.071636 106A 1.081851 107A 1.101282 108A 1.127104 109A 1.166325 110A 1.179036 111A 1.225332 112A 1.261492 113A 1.289678 114A 1.325085 115A 1.331320 116A 1.338775 117A 1.414802 118A 1.432241 119A 1.437170 120A 1.448075 121A 1.475657 122A 1.482978 123A 1.490588 124A 1.517077 125A 1.521328 126A 1.529053 127A 1.547042 128A 1.579657 129A 1.586000 130A 1.605962 131A 1.618974 132A 1.634670 133A 1.644152 134A 1.663615 135A 1.670718 136A 1.682274 137A 1.692217 138A 1.708663 139A 1.723387 140A 1.740171 141A 1.769323 142A 1.831408 143A 1.854547 144A 1.875773 145A 1.887866 146A 1.897626 147A 1.936052 148A 1.954758 149A 1.962401 150A 1.971956 151A 2.046028 152A 2.057418 153A 2.064519 154A 2.117504 155A 2.120474 156A 2.127560 157A 2.162579 158A 2.178918 159A 2.194494 160A 2.237544 161A 2.265202 162A 2.267746 163A 2.301261 164A 2.334938 165A 2.357390 166A 2.386740 167A 2.422593 168A 2.437873 169A 2.450240 170A 2.476364 171A 2.609705 172A 2.640664 173A 2.652552 174A 2.694620 175A 2.696348 176A 2.734962 177A 2.783000 178A 2.837889 179A 2.859198 180A 2.926753 181A 2.976058 182A 3.055338 183A 3.176719 184A 3.197831 185A 3.236485 186A 3.386805 187A 3.401452 188A 3.519630 189A 3.629754 190A 3.706779 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63058703340505 => Energetics <= Nuclear Repulsion Energy = 497.6004830059729898 One-Electron Energy = -1659.5536835516518295 Two-Electron Energy = 721.7678298306232136 DFT Exchange-Correlation Energy = -54.4452163183494733 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6305870334050496 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 : 1.3402408 -3.9302188 -2.5899780 Dipole Y : -0.1749544 0.0742764 -0.1006781 Dipole Z : 0.1483347 -0.0612442 0.0870905 Magnitude : 2.5933968 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:00:47 2023 Module time: user time = 41.97 seconds = 0.70 minutes system time = 0.16 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 2902.12 seconds = 48.37 minutes system time = 16.07 seconds = 0.27 minutes total time = 2929 seconds = 48.82 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:00:47 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.762412603908 -2.053563482614 0.308174031382 1.007825032230 H -3.791695445488 -2.032723197739 -0.541724519594 1.007825032230 H -0.163456307243 -1.197284397187 0.037135641437 1.007825032230 C -4.196667502759 -1.074618255017 -0.204180519672 12.000000000000 C -1.926514506652 -0.062872243261 0.074583846856 12.000000000000 H -3.858582599564 0.910300961825 0.418991457596 1.007825032230 N -1.276676290915 1.084305147054 0.000873863984 14.003074004430 H -1.830407575898 1.930018733384 -0.072681215179 1.007825032230 H -0.147372213352 1.118437482313 -0.003089734838 1.007825032230 C -3.410720644362 -0.043128773816 0.121806245313 12.000000000000 N -1.256223143485 -1.206085585435 0.090442299269 14.003074004430 H -5.284244451051 -0.987889159200 -0.159756761140 1.007825032230 H 3.578378603946 2.145158701671 0.051071288378 1.007825032230 O 1.273694086694 1.148840438321 0.010199916254 15.994914619570 C 4.094045300456 1.182936328493 -0.000301191004 12.000000000000 C 1.882317299342 0.031764375049 -0.020660218985 12.000000000000 H 3.858805856285 -0.932185579130 -0.090443617368 1.007825032230 O 1.339962166815 -1.111793826772 -0.031941579046 15.994914619570 C 3.383352967523 0.052040571523 -0.043373820978 12.000000000000 H 5.187373042569 1.178393458680 -0.012611502886 1.007825032230 Nuclear repulsion = 497.600483005972990 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421823 Total Blocks = 3099 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000525504671 0.000599469990 0.000131627059 2 -0.000032740798 -0.000178084800 0.000122788747 3 0.000034073718 0.000215683478 -0.000074801741 4 -0.000075721231 -0.000047702401 0.000064560340 5 -0.000232907984 0.000329933224 -0.000013303650 6 -0.000262143208 0.000099465048 -0.000112240280 7 -0.000259286433 -0.000170662185 -0.000047921190 8 0.000147421878 0.000180918705 0.000122115580 9 0.000448309432 -0.000129795576 0.000098285233 10 0.000064941708 -0.000054719480 -0.000055780350 11 -0.000334719408 -0.001046613193 -0.000184497112 12 -0.000089054999 0.000050368251 -0.000051172848 13 -0.000030969030 0.000018029520 0.000150622489 14 0.000028294061 0.000065977022 0.000025003695 15 -0.000015457660 0.000001263648 -0.000014509016 16 0.000138233569 0.000016742493 -0.000060820036 17 0.000038741088 -0.000281776406 0.000024026056 18 -0.000105678246 -0.000027369649 0.000021067987 19 -0.000151736263 0.000220224658 -0.000130382244 20 0.000084450009 0.000026945332 -0.000003054120 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:01:02 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.13 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2917.04 seconds = 48.62 minutes system time = 16.20 seconds = 0.27 minutes total time = 2944 seconds = 49.07 minutes ----------------------------------------- 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 1.000000 1.007825 -3.33047714 -3.88067256 0.58236452 1.000000 1.007825 -7.16526594 -3.84129013 -1.02371098 1.000000 1.007825 -0.30888765 -2.26253960 0.07017619 6.000000 12.000000 -7.93055222 -2.03073419 -0.38584526 6.000000 12.000000 -3.64058479 -0.11881132 0.14094304 1.000000 1.007825 -7.29166435 1.72021951 0.79177910 7.000000 14.003074 -2.41256854 2.04903976 0.00165136 1.000000 1.007825 -3.45896902 3.64720682 -0.13734759 1.000000 1.007825 -0.27849312 2.11354053 -0.00583875 6.000000 12.000000 -6.44532791 -0.08150157 0.23018044 7.000000 14.003074 -2.37391769 -2.27917144 0.17091118 1.000000 1.007825 -9.98577479 -1.86683995 -0.30189653 1.000000 1.007825 6.76215553 4.05376244 0.09651075 8.000000 15.994915 2.40693299 2.17099379 0.01927505 6.000000 12.000000 7.73662436 2.23542568 -0.00056917 6.000000 12.000000 3.55706418 0.06002597 -0.03904216 1.000000 1.007825 7.29208624 -1.76157544 -0.17091367 8.000000 15.994915 2.53216151 -2.10098584 -0.06036084 6.000000 12.000000 6.39361049 0.09834243 -0.08196464 1.000000 1.007825 9.80271436 2.22684090 -0.02383229 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.330477 -1.762413 Y(1) = -3.880673 -2.053563 Z(1) = 0.582365 0.308174 X(2) = -7.165266 -3.791695 Y(2) = -3.841290 -2.032723 Z(2) = -1.023711 -0.541725 X(3) = -0.308888 -0.163456 Y(3) = -2.262540 -1.197284 Z(3) = 0.070176 0.037136 X(4) = -7.930552 -4.196668 Y(4) = -2.030734 -1.074618 Z(4) = -0.385845 -0.204181 X(5) = -3.640585 -1.926515 Y(5) = -0.118811 -0.062872 Z(5) = 0.140943 0.074584 X(6) = -7.291664 -3.858583 Y(6) = 1.720220 0.910301 Z(6) = 0.791779 0.418991 X(7) = -2.412569 -1.276676 Y(7) = 2.049040 1.084305 Z(7) = 0.001651 0.000874 X(8) = -3.458969 -1.830408 Y(8) = 3.647207 1.930019 Z(8) = -0.137348 -0.072681 X(9) = -0.278493 -0.147372 Y(9) = 2.113541 1.118437 Z(9) = -0.005839 -0.003090 X(10) = -6.445328 -3.410721 Y(10) = -0.081502 -0.043129 Z(10) = 0.230180 0.121806 X(11) = -2.373918 -1.256223 Y(11) = -2.279171 -1.206086 Z(11) = 0.170911 0.090442 X(12) = -9.985775 -5.284244 Y(12) = -1.866840 -0.987889 Z(12) = -0.301897 -0.159757 X(13) = 6.762156 3.578379 Y(13) = 4.053762 2.145159 Z(13) = 0.096511 0.051071 X(14) = 2.406933 1.273694 Y(14) = 2.170994 1.148840 Z(14) = 0.019275 0.010200 X(15) = 7.736624 4.094045 Y(15) = 2.235426 1.182936 Z(15) = -0.000569 -0.000301 X(16) = 3.557064 1.882317 Y(16) = 0.060026 0.031764 Z(16) = -0.039042 -0.020660 X(17) = 7.292086 3.858806 Y(17) = -1.761575 -0.932186 Z(17) = -0.170914 -0.090444 X(18) = 2.532162 1.339962 Y(18) = -2.100986 -1.111794 Z(18) = -0.060361 -0.031942 X(19) = 6.393610 3.383353 Y(19) = 0.098342 0.052041 Z(19) = -0.081965 -0.043374 X(20) = 9.802714 5.187373 Y(20) = 2.226841 1.178393 Z(20) = -0.023832 -0.012612 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.76241 -0.00433 0.00632 -1.75610 Y(1) -2.05356 -0.00494 0.00196 -2.05161 Z(1) 0.30817 -0.00108 0.00437 0.31254 X(2) -3.79170 0.00027 0.00627 -3.78542 Y(2) -2.03272 0.00147 0.00373 -2.02900 Z(2) -0.54172 -0.00101 -0.01637 -0.55809 X(3) -0.16346 -0.00028 0.00624 -0.15722 Y(3) -1.19728 -0.00178 0.00664 -1.19064 Z(3) 0.03714 0.00062 0.00063 0.03777 X(4) -4.19667 0.00062 0.00268 -4.19399 Y(4) -1.07462 0.00039 -0.00186 -1.07648 Z(4) -0.20418 -0.00053 -0.00454 -0.20872 X(5) -1.92651 0.00192 -0.00026 -1.92677 Y(5) -0.06287 -0.00272 0.00119 -0.06168 Z(5) 0.07458 0.00011 0.00232 0.07690 X(6) -3.85858 0.00216 -0.00171 -3.86029 Y(6) 0.91030 -0.00082 -0.00645 0.90386 Z(6) 0.41899 0.00092 0.01651 0.43550 X(7) -1.27668 0.00214 -0.00384 -1.28051 Y(7) 1.08431 0.00141 0.00363 1.08794 Z(7) 0.00087 0.00039 -0.00094 -0.00007 X(8) -1.83041 -0.00121 -0.00452 -1.83493 Y(8) 1.93002 -0.00149 0.00336 1.93338 Z(8) -0.07268 -0.00101 0.00037 -0.07231 X(9) -0.14737 -0.00369 -0.00835 -0.15572 Y(9) 1.11844 0.00107 0.00479 1.12323 Z(9) -0.00309 -0.00081 -0.00464 -0.00773 X(10) -3.41072 -0.00054 -0.00028 -3.41100 Y(10) -0.04313 0.00045 -0.00276 -0.04589 Z(10) 0.12181 0.00046 0.00607 0.12788 X(11) -1.25622 0.00276 0.00358 -1.25264 Y(11) -1.20609 0.00862 0.00404 -1.20205 Z(11) 0.09044 0.00152 0.00111 0.09155 X(12) -5.28424 0.00073 0.00222 -5.28202 Y(12) -0.98789 -0.00041 -0.00714 -0.99503 Z(12) -0.15976 0.00042 -0.00225 -0.16201 X(13) 3.57838 0.00026 0.00329 3.58167 Y(13) 2.14516 -0.00015 -0.00214 2.14302 Z(13) 0.05107 -0.00124 -0.00832 0.04275 X(14) 1.27369 -0.00023 0.00092 1.27461 Y(14) 1.14884 -0.00054 0.00063 1.14947 Z(14) 0.01020 -0.00021 -0.00672 0.00348 X(15) 4.09405 0.00013 0.00112 4.09517 Y(15) 1.18294 -0.00001 -0.00383 1.17911 Z(15) -0.00030 0.00012 -0.00220 -0.00250 X(16) 1.88232 -0.00114 -0.00066 1.88165 Y(16) 0.03176 -0.00014 0.00036 0.03213 Z(16) -0.02066 0.00050 -0.00005 -0.02071 X(17) 3.85881 -0.00032 -0.00090 3.85790 Y(17) -0.93219 0.00232 -0.00313 -0.93531 Z(17) -0.09044 -0.00020 0.00900 -0.08144 X(18) 1.33996 0.00087 -0.00205 1.33791 Y(18) -1.11179 0.00023 0.00022 -1.11158 Z(18) -0.03194 -0.00017 0.00378 -0.02816 X(19) 3.38335 0.00125 -0.00058 3.38277 Y(19) 0.05204 -0.00181 -0.00269 0.04935 Z(19) -0.04337 0.00107 0.00309 -0.04029 X(20) 5.18737 -0.00070 0.00106 5.18843 Y(20) 1.17839 -0.00022 -0.00729 1.17110 Z(20) -0.01261 0.00003 -0.00110 -0.01371 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 51 -494.63058703 -1.54e-05 1.05e-03 2.21e-04 o 3.12e-02 9.35e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7560971209 -2.0516057404 0.3125396502 H -3.7854210424 -2.0289963704 -0.5580934534 H -0.1572160511 -1.1906432109 0.0377667570 C -4.1939865442 -1.0764799962 -0.2087236995 C -1.9267701711 -0.0616825928 0.0768999379 H -3.8602949854 0.9038552547 0.4354978743 N -1.2805145791 1.0879369276 -0.0000657182 H -1.8349318557 1.9333818097 -0.0723093489 H -0.1557226228 1.1232266101 -0.0077323729 C -3.4109958100 -0.0458909266 0.1278766847 N -1.2526428962 -1.2020469961 0.0915476998 H -5.2820235437 -0.9950252200 -0.1620094808 H 3.5816671241 2.1430158777 0.0427535088 O 1.2746132268 1.1494671489 0.0034808304 C 4.0951693328 1.1791056771 -0.0024971430 C 1.8816536327 0.0321257156 -0.0207096872 H 3.8579029631 -0.9353146516 -0.0814392521 O 1.3379086674 -1.1115750929 -0.0281593742 C 3.3827729191 0.0493516494 -0.0402882508 H 5.1884347754 1.1710986465 -0.0137146591 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.756185785091 -2.051606493247 0.312471173060 H -3.785509706557 -2.028997123237 -0.558161930582 H -0.157304715257 -1.190643963798 0.037698279813 C -4.194075208334 -1.076480749023 -0.208792176630 C -1.926858835232 -0.061683345614 0.076831460758 H -3.860383649520 0.903854501864 0.435429397152 N -1.280603243308 1.087936174741 -0.000134195311 H -1.835020519866 1.933381056794 -0.072377826026 H -0.155811287001 1.123225857201 -0.007800850064 C -3.411084474202 -0.045891679466 0.127808207583 N -1.252731560329 -1.202047748974 0.091479222669 H -5.282112207842 -0.995025972826 -0.162077957988 H 3.581578459906 2.143015124840 0.042685031635 O 1.274524562620 1.149466396011 0.003412353254 C 4.095080668619 1.179104924212 -0.002565620180 C 1.881564968499 0.032124962709 -0.020778164354 H 3.857814298902 -0.935315404495 -0.081507729261 O 1.337820003183 -1.111575845746 -0.028227851307 C 3.382684254975 0.049350896513 -0.040356727996 H 5.188346111280 1.171097893595 -0.013783136246 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:01:02 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.756185785091 -2.051606493247 0.312471173060 1.007825032230 H -3.785509706557 -2.028997123237 -0.558161930582 1.007825032230 H -0.157304715257 -1.190643963798 0.037698279813 1.007825032230 C -4.194075208334 -1.076480749023 -0.208792176630 12.000000000000 C -1.926858835232 -0.061683345614 0.076831460758 12.000000000000 H -3.860383649520 0.903854501864 0.435429397152 1.007825032230 N -1.280603243308 1.087936174741 -0.000134195311 14.003074004430 H -1.835020519866 1.933381056794 -0.072377826026 1.007825032230 H -0.155811287001 1.123225857201 -0.007800850064 1.007825032230 C -3.411084474202 -0.045891679466 0.127808207583 12.000000000000 N -1.252731560329 -1.202047748974 0.091479222669 14.003074004430 H -5.282112207842 -0.995025972826 -0.162077957988 1.007825032230 H 3.581578459906 2.143015124840 0.042685031635 1.007825032230 O 1.274524562620 1.149466396011 0.003412353254 15.994914619570 C 4.095080668619 1.179104924212 -0.002565620180 12.000000000000 C 1.881564968499 0.032124962709 -0.020778164354 12.000000000000 H 3.857814298902 -0.935315404495 -0.081507729261 1.007825032230 O 1.337820003183 -1.111575845746 -0.028227851307 15.994914619570 C 3.382684254975 0.049350896513 -0.040356727996 12.000000000000 H 5.188346111280 1.171097893595 -0.013783136246 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15095 B = 0.01655 C = 0.01496 [cm^-1] Rotational constants: A = 4525.41377 B = 496.22158 C = 448.40135 [MHz] Nuclear repulsion = 497.611817965029047 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421834 Total Blocks = 3099 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4294 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.377 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9830387024E-03. Reciprocal condition number of the overlap matrix is 3.7709977322E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.62991865921805 -4.94630e+02 1.19862e-04 @DF-RKS iter 1: -494.63058652736413 -6.67868e-04 2.80097e-05 DIIS @DF-RKS iter 2: -494.63054624506628 4.02823e-05 5.90141e-05 DIIS @DF-RKS iter 3: -494.63060260601281 -5.63609e-05 2.79040e-06 DIIS @DF-RKS iter 4: -494.63060265061421 -4.46014e-08 2.54118e-06 DIIS @DF-RKS iter 5: -494.63060273942034 -8.88061e-08 9.22467e-07 DIIS @DF-RKS iter 6: -494.63060275046456 -1.10442e-08 4.24706e-07 DIIS @DF-RKS iter 7: -494.63060275303360 -2.56904e-09 9.79399e-08 DIIS @DF-RKS iter 8: -494.63060275319111 -1.57513e-10 2.83786e-08 DIIS @DF-RKS iter 9: -494.63060275320402 -1.29035e-11 1.11732e-08 DIIS @DF-RKS iter 10: -494.63060275320345 5.68434e-13 3.68459e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999469022 ; deviation = -5.310e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.078283 2A -19.077756 3A -14.352803 4A -14.352100 5A -10.307717 6A -10.264168 7A -10.239719 8A -10.237217 9A -10.170683 10A -10.166450 11A -1.022315 12A -0.985735 13A -0.934401 14A -0.885974 15A -0.815160 16A -0.749341 17A -0.673063 18A -0.612043 19A -0.598053 20A -0.559466 21A -0.543006 22A -0.502138 23A -0.491938 24A -0.479622 25A -0.449154 26A -0.434904 27A -0.424737 28A -0.414599 29A -0.399953 30A -0.386384 31A -0.379191 32A -0.346448 33A -0.311971 34A -0.275965 35A -0.250259 36A -0.242492 37A -0.241792 38A -0.233514 Virtual: 39A -0.070911 40A -0.004876 41A 0.035948 42A 0.047937 43A 0.049421 44A 0.078268 45A 0.107515 46A 0.122023 47A 0.130170 48A 0.131714 49A 0.136283 50A 0.169271 51A 0.215187 52A 0.224797 53A 0.246171 54A 0.275940 55A 0.300258 56A 0.328164 57A 0.331845 58A 0.336899 59A 0.364758 60A 0.388232 61A 0.411364 62A 0.434436 63A 0.444926 64A 0.458787 65A 0.478114 66A 0.482587 67A 0.489255 68A 0.496996 69A 0.512431 70A 0.517742 71A 0.525775 72A 0.545335 73A 0.551304 74A 0.570718 75A 0.603826 76A 0.610246 77A 0.613519 78A 0.632852 79A 0.642560 80A 0.656140 81A 0.670731 82A 0.681163 83A 0.707187 84A 0.712089 85A 0.726874 86A 0.737037 87A 0.757701 88A 0.779634 89A 0.789481 90A 0.815579 91A 0.855067 92A 0.900237 93A 0.918321 94A 0.936617 95A 0.939021 96A 0.945577 97A 0.952285 98A 0.978049 99A 0.997482 100A 1.014365 101A 1.017574 102A 1.034263 103A 1.051245 104A 1.061305 105A 1.071292 106A 1.081847 107A 1.101648 108A 1.128064 109A 1.166425 110A 1.179098 111A 1.225307 112A 1.261012 113A 1.289796 114A 1.323963 115A 1.332052 116A 1.338313 117A 1.415680 118A 1.432106 119A 1.437091 120A 1.447404 121A 1.475494 122A 1.482795 123A 1.491552 124A 1.517112 125A 1.521595 126A 1.528564 127A 1.546669 128A 1.580209 129A 1.585776 130A 1.605583 131A 1.618287 132A 1.634399 133A 1.644833 134A 1.663561 135A 1.670595 136A 1.682362 137A 1.691263 138A 1.708805 139A 1.723555 140A 1.740569 141A 1.769689 142A 1.832133 143A 1.854138 144A 1.875621 145A 1.887322 146A 1.897306 147A 1.936326 148A 1.954823 149A 1.962390 150A 1.971696 151A 2.046010 152A 2.056505 153A 2.064657 154A 2.118134 155A 2.119861 156A 2.127411 157A 2.161587 158A 2.178015 159A 2.194765 160A 2.237471 161A 2.265004 162A 2.267409 163A 2.301056 164A 2.334012 165A 2.356640 166A 2.386207 167A 2.422530 168A 2.437880 169A 2.450505 170A 2.476814 171A 2.610134 172A 2.639823 173A 2.652017 174A 2.695380 175A 2.697149 176A 2.733572 177A 2.782059 178A 2.836995 179A 2.858681 180A 2.925446 181A 2.976179 182A 3.056215 183A 3.176615 184A 3.197939 185A 3.236013 186A 3.388132 187A 3.399804 188A 3.519505 189A 3.634354 190A 3.701716 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63060275320345 => Energetics <= Nuclear Repulsion Energy = 497.6118179650290472 One-Electron Energy = -1659.5803388108040508 Two-Electron Energy = 721.7826209718388100 DFT Exchange-Correlation Energy = -54.4447028792673180 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306027532034477 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 : 1.3258612 -3.9217635 -2.5959023 Dipole Y : -0.1684050 0.0689352 -0.0994698 Dipole Z : 0.1537314 -0.0635939 0.0901375 Magnitude : 2.5993707 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:01:45 2023 Module time: user time = 42.02 seconds = 0.70 minutes system time = 0.12 seconds = 0.00 minutes total time = 43 seconds = 0.72 minutes Total time: user time = 2959.21 seconds = 49.32 minutes system time = 16.32 seconds = 0.27 minutes total time = 2987 seconds = 49.78 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:01:45 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.756185785091 -2.051606493247 0.312471173060 1.007825032230 H -3.785509706557 -2.028997123237 -0.558161930582 1.007825032230 H -0.157304715257 -1.190643963798 0.037698279813 1.007825032230 C -4.194075208334 -1.076480749023 -0.208792176630 12.000000000000 C -1.926858835232 -0.061683345614 0.076831460758 12.000000000000 H -3.860383649520 0.903854501864 0.435429397152 1.007825032230 N -1.280603243308 1.087936174741 -0.000134195311 14.003074004430 H -1.835020519866 1.933381056794 -0.072377826026 1.007825032230 H -0.155811287001 1.123225857201 -0.007800850064 1.007825032230 C -3.411084474202 -0.045891679466 0.127808207583 12.000000000000 N -1.252731560329 -1.202047748974 0.091479222669 14.003074004430 H -5.282112207842 -0.995025972826 -0.162077957988 1.007825032230 H 3.581578459906 2.143015124840 0.042685031635 1.007825032230 O 1.274524562620 1.149466396011 0.003412353254 15.994914619570 C 4.095080668619 1.179104924212 -0.002565620180 12.000000000000 C 1.881564968499 0.032124962709 -0.020778164354 12.000000000000 H 3.857814298902 -0.935315404495 -0.081507729261 1.007825032230 O 1.337820003183 -1.111575845746 -0.028227851307 15.994914619570 C 3.382684254975 0.049350896513 -0.040356727996 12.000000000000 H 5.188346111280 1.171097893595 -0.013783136246 1.007825032230 Nuclear repulsion = 497.611817965028933 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421834 Total Blocks = 3099 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000214120308 -0.000175522899 0.000335841897 2 -0.000024201811 -0.000270683768 0.000041355558 3 -0.000007457017 0.000295326471 -0.000069613338 4 -0.000131280579 -0.000101231123 0.000026147698 5 -0.000219093929 0.000260408019 0.000085166597 6 -0.000227242052 0.000306784428 -0.000079380577 7 -0.000117858737 -0.000277355625 -0.000105170409 8 0.000126056907 0.000373527575 0.000144512599 9 0.000398507045 -0.000106018658 0.000049345695 10 0.000124726617 -0.000078402693 0.000007793108 11 0.000132104389 -0.000294757482 -0.000402821049 12 -0.000191918146 -0.000026714467 -0.000057400532 13 -0.000090515921 0.000155552714 0.000159286395 14 0.000008615066 0.000172982329 0.000001202334 15 -0.000129913991 -0.000231898019 -0.000008172811 16 0.000140078155 -0.000050878682 -0.000034091534 17 0.000151459849 -0.000234846968 0.000019910651 18 -0.000197138578 -0.000076667528 0.000012150644 19 -0.000069798365 0.000347189786 -0.000076641108 20 0.000035266565 -0.000097614556 -0.000037366565 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:02:00 2023 Module time: user time = 14.86 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 2974.07 seconds = 49.57 minutes system time = 16.44 seconds = 0.27 minutes total time = 3002 seconds = 50.03 minutes ----------------------------------------- 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 1.000000 1.007825 -3.31871016 -3.87697439 0.59048494 1.000000 1.007825 -7.15357659 -3.83424887 -1.05477318 1.000000 1.007825 -0.29726283 -2.24999100 0.07123942 6.000000 12.000000 -7.92565349 -2.03425379 -0.39456003 6.000000 12.000000 -3.64123548 -0.11656463 0.14519042 1.000000 1.007825 -7.29506784 1.70803747 0.82284231 7.000000 14.003074 -2.41998941 2.05590141 -0.00025359 1.000000 1.007825 -3.46768622 3.65356069 -0.13677427 1.000000 1.007825 -0.29444066 2.12258925 -0.01474147 6.000000 12.000000 -6.44601545 -0.08672271 0.24152251 7.000000 14.003074 -2.36731956 -2.27154104 0.17287068 1.000000 1.007825 -9.98174544 -1.88032658 -0.30628295 1.000000 1.007825 6.76820239 4.04971167 0.08066302 8.000000 15.994915 2.40850236 2.17217668 0.00644841 6.000000 12.000000 7.73858093 2.22818538 -0.00484832 6.000000 12.000000 3.55564248 0.06070738 -0.03926504 1.000000 1.007825 7.29021247 -1.76748996 -0.15402729 8.000000 15.994915 2.52811341 -2.10057392 -0.05334291 6.000000 12.000000 6.39234681 0.09325968 -0.07626316 1.000000 1.007825 9.80455319 2.21305428 -0.02604635 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.318710 -1.756186 Y(1) = -3.876974 -2.051606 Z(1) = 0.590485 0.312471 X(2) = -7.153577 -3.785510 Y(2) = -3.834249 -2.028997 Z(2) = -1.054773 -0.558162 X(3) = -0.297263 -0.157305 Y(3) = -2.249991 -1.190644 Z(3) = 0.071239 0.037698 X(4) = -7.925653 -4.194075 Y(4) = -2.034254 -1.076481 Z(4) = -0.394560 -0.208792 X(5) = -3.641235 -1.926859 Y(5) = -0.116565 -0.061683 Z(5) = 0.145190 0.076831 X(6) = -7.295068 -3.860384 Y(6) = 1.708037 0.903855 Z(6) = 0.822842 0.435429 X(7) = -2.419989 -1.280603 Y(7) = 2.055901 1.087936 Z(7) = -0.000254 -0.000134 X(8) = -3.467686 -1.835021 Y(8) = 3.653561 1.933381 Z(8) = -0.136774 -0.072378 X(9) = -0.294441 -0.155811 Y(9) = 2.122589 1.123226 Z(9) = -0.014741 -0.007801 X(10) = -6.446015 -3.411084 Y(10) = -0.086723 -0.045892 Z(10) = 0.241523 0.127808 X(11) = -2.367320 -1.252732 Y(11) = -2.271541 -1.202048 Z(11) = 0.172871 0.091479 X(12) = -9.981745 -5.282112 Y(12) = -1.880327 -0.995026 Z(12) = -0.306283 -0.162078 X(13) = 6.768202 3.581578 Y(13) = 4.049712 2.143015 Z(13) = 0.080663 0.042685 X(14) = 2.408502 1.274525 Y(14) = 2.172177 1.149466 Z(14) = 0.006448 0.003412 X(15) = 7.738581 4.095081 Y(15) = 2.228185 1.179105 Z(15) = -0.004848 -0.002566 X(16) = 3.555642 1.881565 Y(16) = 0.060707 0.032125 Z(16) = -0.039265 -0.020778 X(17) = 7.290212 3.857814 Y(17) = -1.767490 -0.935315 Z(17) = -0.154027 -0.081508 X(18) = 2.528113 1.337820 Y(18) = -2.100574 -1.111576 Z(18) = -0.053343 -0.028228 X(19) = 6.392347 3.382684 Y(19) = 0.093260 0.049351 Z(19) = -0.076263 -0.040357 X(20) = 9.804553 5.188346 Y(20) = 2.213054 1.171098 Z(20) = -0.026046 -0.013783 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75619 -0.00176 0.00766 -1.74852 Y(1) -2.05161 0.00145 0.00323 -2.04838 Z(1) 0.31247 -0.00277 -0.01374 0.29873 X(2) -3.78551 0.00020 0.00737 -3.77814 Y(2) -2.02900 0.00223 0.00301 -2.02599 Z(2) -0.55816 -0.00034 -0.01530 -0.57346 X(3) -0.15730 0.00006 0.01145 -0.14585 Y(3) -1.19064 -0.00243 0.00961 -1.18104 Z(3) 0.03770 0.00057 -0.00029 0.03741 X(4) -4.19408 0.00108 0.00328 -4.19080 Y(4) -1.07648 0.00083 -0.00322 -1.07970 Z(4) -0.20879 -0.00022 -0.00442 -0.21322 X(5) -1.92686 0.00181 -0.00031 -1.92717 Y(5) -0.06168 -0.00215 0.00182 -0.05986 Z(5) 0.07683 -0.00070 0.00112 0.07795 X(6) -3.86038 0.00187 -0.00179 -3.86217 Y(6) 0.90385 -0.00253 -0.00823 0.89562 Z(6) 0.43543 0.00065 0.01480 0.45023 X(7) -1.28060 0.00097 -0.00758 -1.28818 Y(7) 1.08794 0.00229 0.00690 1.09483 Z(7) -0.00013 0.00087 0.00195 0.00182 X(8) -1.83502 -0.00104 -0.01028 -1.84530 Y(8) 1.93338 -0.00308 0.00519 1.93857 Z(8) -0.07238 -0.00119 0.00668 -0.06570 X(9) -0.15581 -0.00328 -0.01751 -0.17332 Y(9) 1.12323 0.00087 0.00961 1.13283 Z(9) -0.00780 -0.00041 -0.00531 -0.01311 X(10) -3.41108 -0.00103 -0.00032 -3.41140 Y(10) -0.04589 0.00065 -0.00380 -0.04969 Z(10) 0.12781 -0.00006 0.00410 0.13191 X(11) -1.25273 -0.00109 0.00611 -1.24662 Y(11) -1.20205 0.00243 0.00711 -1.19494 Z(11) 0.09148 0.00332 0.00004 0.09152 X(12) -5.28211 0.00158 0.00296 -5.27915 Y(12) -0.99503 0.00022 -0.00975 -1.00478 Z(12) -0.16208 0.00047 -0.00187 -0.16395 X(13) 3.58158 0.00075 0.00383 3.58541 Y(13) 2.14302 -0.00128 -0.00454 2.13848 Z(13) 0.04269 -0.00131 -0.02082 0.02187 X(14) 1.27452 -0.00007 0.00181 1.27634 Y(14) 1.14947 -0.00143 0.00015 1.14962 Z(14) 0.00341 -0.00001 -0.00928 -0.00586 X(15) 4.09508 0.00107 0.00187 4.09695 Y(15) 1.17910 0.00191 -0.00604 1.17307 Z(15) -0.00257 0.00007 -0.00573 -0.00830 X(16) 1.88156 -0.00115 -0.00069 1.88088 Y(16) 0.03212 0.00042 0.00026 0.03238 Z(16) -0.02078 0.00028 0.00180 -0.01898 X(17) 3.85781 -0.00125 -0.00117 3.85665 Y(17) -0.93532 0.00193 -0.00568 -0.94100 Z(17) -0.08151 -0.00016 0.01923 -0.06228 X(18) 1.33782 0.00162 -0.00257 1.33525 Y(18) -1.11158 0.00063 -0.00036 -1.11193 Z(18) -0.02823 -0.00010 0.00828 -0.01995 X(19) 3.38268 0.00058 -0.00027 3.38241 Y(19) 0.04935 -0.00286 -0.00524 0.04412 Z(19) -0.04036 0.00063 0.00675 -0.03361 X(20) 5.18835 -0.00029 0.00163 5.18998 Y(20) 1.17110 0.00080 -0.00947 1.16163 Z(20) -0.01378 0.00031 -0.00537 -0.01915 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 52 -494.63060275 -1.57e-05 4.03e-04 1.77e-04 o 3.93e-02 1.41e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7485241790 -2.0483787112 0.2987344553 H -3.7781372676 -2.0259895619 -0.5734602934 H -0.1458531043 -1.1810383561 0.0374096036 C -4.1907959787 -1.0797037433 -0.2132160612 C -1.9271715275 -0.0598643146 0.0779519600 H -3.8621701398 0.8956247318 0.4502291954 N -1.2881828921 1.0948342315 0.0018175293 H -1.8452974225 1.9385719455 -0.0657001905 H -0.1733184604 1.1328346549 -0.0131121904 C -3.4114033912 -0.0496901250 0.1319099112 N -1.2466189384 -1.1949355985 0.0915209617 H -5.2791496113 -1.0047766466 -0.1639452857 H 3.5854129361 2.1384800685 0.0218679794 O 1.2763393257 1.1496205870 -0.0058646953 C 4.0969499354 1.1730676708 -0.0082966212 C 1.8808791772 0.0323825578 -0.0189815740 H 3.8566465397 -0.9409991555 -0.0622817890 O 1.3352533125 -1.1119323206 -0.0199467290 C 3.3824136441 0.0441155337 -0.0336089324 H 5.1899798612 1.1616320118 -0.0191488515 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.748625300525 -2.048317206995 0.298500975437 H -3.778238389123 -2.025928057662 -0.573693773268 H -0.145954225857 -1.180976851904 0.037176123737 C -4.190897100251 -1.079642239082 -0.213449541110 C -1.927272649052 -0.059802810409 0.077718480134 H -3.862271261324 0.895686236007 0.449995715466 N -1.288284013638 1.094895735691 0.001584049370 H -1.845398544053 1.938633449718 -0.065933670402 H -0.173419581961 1.132896159167 -0.013345670294 C -3.411504512747 -0.049628620740 0.131676431359 N -1.246720059915 -1.194874094307 0.091287481787 H -5.279250732811 -1.004715142404 -0.164178765537 H 3.585311814533 2.138541572689 0.021634499516 O 1.276238204181 1.149682091255 -0.006098175208 C 4.096848813844 1.173129175034 -0.008530101130 C 1.880778055686 0.032444062058 -0.019215053910 H 3.856545418190 -0.940937651266 -0.062515268910 O 1.335152190973 -1.111870816328 -0.020180208869 C 3.382312522600 0.044177037936 -0.033842412263 H 5.189878739663 1.161693515999 -0.019382331349 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:02:00 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.748625300525 -2.048317206995 0.298500975437 1.007825032230 H -3.778238389123 -2.025928057662 -0.573693773268 1.007825032230 H -0.145954225857 -1.180976851904 0.037176123737 1.007825032230 C -4.190897100251 -1.079642239082 -0.213449541110 12.000000000000 C -1.927272649052 -0.059802810409 0.077718480134 12.000000000000 H -3.862271261324 0.895686236007 0.449995715466 1.007825032230 N -1.288284013638 1.094895735691 0.001584049370 14.003074004430 H -1.845398544053 1.938633449718 -0.065933670402 1.007825032230 H -0.173419581961 1.132896159167 -0.013345670294 1.007825032230 C -3.411504512747 -0.049628620740 0.131676431359 12.000000000000 N -1.246720059915 -1.194874094307 0.091287481787 14.003074004430 H -5.279250732811 -1.004715142404 -0.164178765537 1.007825032230 H 3.585311814533 2.138541572689 0.021634499516 1.007825032230 O 1.276238204181 1.149682091255 -0.006098175208 15.994914619570 C 4.096848813844 1.173129175034 -0.008530101130 12.000000000000 C 1.880778055686 0.032444062058 -0.019215053910 12.000000000000 H 3.856545418190 -0.940937651266 -0.062515268910 1.007825032230 O 1.335152190973 -1.111870816328 -0.020180208869 15.994914619570 C 3.382312522600 0.044177037936 -0.033842412263 12.000000000000 H 5.189878739663 1.161693515999 -0.019382331349 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15076 B = 0.01656 C = 0.01496 [cm^-1] Rotational constants: A = 4519.81202 B = 496.38385 C = 448.52318 [MHz] Nuclear repulsion = 497.632403612905421 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421808 Total Blocks = 3107 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4183 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9860934779E-03. Reciprocal condition number of the overlap matrix is 3.7759964769E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63188167180709 -4.94632e+02 1.98414e-04 @DF-RKS iter 1: -494.63057201184506 1.30966e-03 5.16273e-05 DIIS @DF-RKS iter 2: -494.63044647956286 1.25532e-04 1.05116e-04 ADIIS/DIIS @DF-RKS iter 3: -494.63062342747116 -1.76948e-04 6.67770e-06 DIIS @DF-RKS iter 4: -494.63062378991231 -3.62441e-07 5.02811e-06 DIIS @DF-RKS iter 5: -494.63062412775452 -3.37842e-07 1.78229e-06 DIIS @DF-RKS iter 6: -494.63062416903216 -4.12776e-08 8.25663e-07 DIIS @DF-RKS iter 7: -494.63062417849312 -9.46096e-09 2.52221e-07 DIIS @DF-RKS iter 8: -494.63062417952312 -1.03000e-09 5.22786e-08 DIIS @DF-RKS iter 9: -494.63062417956638 -4.32578e-11 2.43603e-08 DIIS @DF-RKS iter 10: -494.63062417957804 -1.16529e-11 6.79230e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999527946 ; deviation = -4.721e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077547 2A -19.077231 3A -14.353928 4A -14.351850 5A -10.308157 6A -10.263642 7A -10.239993 8A -10.237417 9A -10.170244 10A -10.166027 11A -1.021690 12A -0.986288 13A -0.933794 14A -0.886596 15A -0.815536 16A -0.748889 17A -0.673700 18A -0.612597 19A -0.597746 20A -0.559197 21A -0.543660 22A -0.502255 23A -0.492169 24A -0.480034 25A -0.449472 26A -0.434712 27A -0.424786 28A -0.414376 29A -0.400072 30A -0.385828 31A -0.379345 32A -0.346148 33A -0.312356 34A -0.276303 35A -0.249881 36A -0.241874 37A -0.240960 38A -0.233242 Virtual: 39A -0.070989 40A -0.004442 41A 0.035671 42A 0.047197 43A 0.049287 44A 0.078247 45A 0.107798 46A 0.121852 47A 0.130606 48A 0.131440 49A 0.136651 50A 0.169563 51A 0.215278 52A 0.224749 53A 0.246205 54A 0.275661 55A 0.300469 56A 0.327600 57A 0.331966 58A 0.337061 59A 0.365137 60A 0.388161 61A 0.410903 62A 0.433821 63A 0.445251 64A 0.458566 65A 0.478070 66A 0.482981 67A 0.489583 68A 0.496917 69A 0.512415 70A 0.517602 71A 0.525778 72A 0.545667 73A 0.551287 74A 0.570771 75A 0.603313 76A 0.610415 77A 0.613302 78A 0.633278 79A 0.643059 80A 0.656526 81A 0.670724 82A 0.681686 83A 0.706769 84A 0.711723 85A 0.726262 86A 0.737505 87A 0.757150 88A 0.779881 89A 0.789467 90A 0.815568 91A 0.854978 92A 0.900436 93A 0.918812 94A 0.936344 95A 0.939410 96A 0.945400 97A 0.952018 98A 0.978096 99A 0.997420 100A 1.014303 101A 1.017991 102A 1.034444 103A 1.050723 104A 1.061279 105A 1.070753 106A 1.082472 107A 1.102176 108A 1.129962 109A 1.166960 110A 1.179320 111A 1.225987 112A 1.259317 113A 1.290407 114A 1.322754 115A 1.333223 116A 1.337782 117A 1.417318 118A 1.431805 119A 1.437000 120A 1.446478 121A 1.474643 122A 1.482829 123A 1.492662 124A 1.517179 125A 1.522199 126A 1.527786 127A 1.546580 128A 1.580891 129A 1.586008 130A 1.605684 131A 1.618490 132A 1.634776 133A 1.646012 134A 1.662574 135A 1.670035 136A 1.682567 137A 1.690230 138A 1.709013 139A 1.724105 140A 1.741298 141A 1.770361 142A 1.834791 143A 1.853849 144A 1.876755 145A 1.887658 146A 1.897072 147A 1.938059 148A 1.954741 149A 1.962525 150A 1.971996 151A 2.047645 152A 2.055617 153A 2.065240 154A 2.118232 155A 2.119146 156A 2.128375 157A 2.159761 158A 2.179528 159A 2.195800 160A 2.237834 161A 2.264568 162A 2.267631 163A 2.301958 164A 2.333235 165A 2.358341 166A 2.385247 167A 2.422479 168A 2.437577 169A 2.450913 170A 2.477766 171A 2.611128 172A 2.638254 173A 2.652670 174A 2.696558 175A 2.698478 176A 2.731671 177A 2.782529 178A 2.836789 179A 2.858274 180A 2.925426 181A 2.976531 182A 3.057766 183A 3.177920 184A 3.198422 185A 3.235972 186A 3.391221 187A 3.397611 188A 3.518923 189A 3.642439 190A 3.692734 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63062417957804 => Energetics <= Nuclear Repulsion Energy = 497.6324036129054207 One-Electron Energy = -1659.6226385699455932 Two-Electron Energy = 721.8055346377469732 DFT Exchange-Correlation Energy = -54.4459238602847932 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306241795780352 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 : 1.3010673 -3.9187943 -2.6177270 Dipole Y : -0.1614703 0.0628851 -0.0985852 Dipole Z : 0.1696427 -0.0864015 0.0832412 Magnitude : 2.6209049 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:02:42 2023 Module time: user time = 42.03 seconds = 0.70 minutes system time = 0.15 seconds = 0.00 minutes total time = 42 seconds = 0.70 minutes Total time: user time = 3016.24 seconds = 50.27 minutes system time = 16.60 seconds = 0.28 minutes total time = 3044 seconds = 50.73 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:02:42 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.748625300525 -2.048317206995 0.298500975437 1.007825032230 H -3.778238389123 -2.025928057662 -0.573693773268 1.007825032230 H -0.145954225857 -1.180976851904 0.037176123737 1.007825032230 C -4.190897100251 -1.079642239082 -0.213449541110 12.000000000000 C -1.927272649052 -0.059802810409 0.077718480134 12.000000000000 H -3.862271261324 0.895686236007 0.449995715466 1.007825032230 N -1.288284013638 1.094895735691 0.001584049370 14.003074004430 H -1.845398544053 1.938633449718 -0.065933670402 1.007825032230 H -0.173419581961 1.132896159167 -0.013345670294 1.007825032230 C -3.411504512747 -0.049628620740 0.131676431359 12.000000000000 N -1.246720059915 -1.194874094307 0.091287481787 14.003074004430 H -5.279250732811 -1.004715142404 -0.164178765537 1.007825032230 H 3.585311814533 2.138541572689 0.021634499516 1.007825032230 O 1.276238204181 1.149682091255 -0.006098175208 15.994914619570 C 4.096848813844 1.173129175034 -0.008530101130 12.000000000000 C 1.880778055686 0.032444062058 -0.019215053910 12.000000000000 H 3.856545418190 -0.940937651266 -0.062515268910 1.007825032230 O 1.335152190973 -1.111870816328 -0.020180208869 15.994914619570 C 3.382312522600 0.044177037936 -0.033842412263 12.000000000000 H 5.189878739663 1.161693515999 -0.019382331349 1.007825032230 Nuclear repulsion = 497.632403612905421 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421808 Total Blocks = 3107 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000507411347 0.000201564183 0.000100355206 2 -0.000091590040 -0.000000763035 0.000078719950 3 -0.000130357697 0.000266721590 -0.000149691888 4 0.000064644763 0.000027631170 0.000118559697 5 -0.000101955876 0.000311531235 0.000048137181 6 -0.000027486134 0.000239198333 -0.000076492444 7 0.000360443321 -0.000374559389 -0.000095990119 8 0.000088765626 0.000383185315 0.000183166507 9 -0.000159787655 -0.000084781501 -0.000113628138 10 -0.000137944988 -0.000284564782 -0.000087595795 11 -0.000043866369 -0.000590140560 -0.000057719259 12 -0.000187029728 -0.000139147201 -0.000087174711 13 -0.000060593130 0.000103704298 0.000045568626 14 -0.000054782011 0.000274698192 0.000016217421 15 -0.000041324067 0.000107769354 0.000248163012 16 -0.000004520391 -0.000081607789 0.000005732819 17 0.000178597049 0.000054549558 -0.000003140086 18 -0.000094336736 -0.000035689514 0.000045958884 19 -0.000008871476 -0.000279273306 -0.000064193910 20 -0.000120005246 -0.000207329394 -0.000143495040 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:02:57 2023 Module time: user time = 14.91 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3031.15 seconds = 50.52 minutes system time = 16.72 seconds = 0.28 minutes total time = 3059 seconds = 50.98 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30442291 -3.87075854 0.56408509 1.000000 1.007825 -7.13983579 -3.82844918 -1.08412411 1.000000 1.007825 -0.27581351 -2.23172281 0.07025269 6.000000 12.000000 -7.91964774 -2.04022815 -0.40336117 6.000000 12.000000 -3.64201748 -0.11301093 0.14686664 1.000000 1.007825 -7.29863491 1.69260168 0.85036866 7.000000 14.003074 -2.43450396 2.06905308 0.00299342 1.000000 1.007825 -3.48729784 3.66348628 -0.12459658 1.000000 1.007825 -0.32771551 2.14086347 -0.02521966 6.000000 12.000000 -6.44680920 -0.09378450 0.24883239 7.000000 14.003074 -2.35595947 -2.25798479 0.17250834 1.000000 1.007825 -9.97633803 -1.89863645 -0.31025290 1.000000 1.007825 6.77525740 4.04125788 0.04088328 8.000000 15.994915 2.41174068 2.17258428 -0.01152388 6.000000 12.000000 7.74192224 2.21689285 -0.01611955 6.000000 12.000000 3.55415543 0.06131039 -0.03631119 1.000000 1.007825 7.28781463 -1.77811446 -0.11813674 8.000000 15.994915 2.52307198 -2.10113133 -0.03813507 6.000000 12.000000 6.39164434 0.08348250 -0.06395289 1.000000 1.007825 9.80744944 2.19528259 -0.03662730 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.304423 -1.748625 Y(1) = -3.870759 -2.048317 Z(1) = 0.564085 0.298501 X(2) = -7.139836 -3.778238 Y(2) = -3.828449 -2.025928 Z(2) = -1.084124 -0.573694 X(3) = -0.275814 -0.145954 Y(3) = -2.231723 -1.180977 Z(3) = 0.070253 0.037176 X(4) = -7.919648 -4.190897 Y(4) = -2.040228 -1.079642 Z(4) = -0.403361 -0.213450 X(5) = -3.642017 -1.927273 Y(5) = -0.113011 -0.059803 Z(5) = 0.146867 0.077718 X(6) = -7.298635 -3.862271 Y(6) = 1.692602 0.895686 Z(6) = 0.850369 0.449996 X(7) = -2.434504 -1.288284 Y(7) = 2.069053 1.094896 Z(7) = 0.002993 0.001584 X(8) = -3.487298 -1.845399 Y(8) = 3.663486 1.938633 Z(8) = -0.124597 -0.065934 X(9) = -0.327716 -0.173420 Y(9) = 2.140863 1.132896 Z(9) = -0.025220 -0.013346 X(10) = -6.446809 -3.411505 Y(10) = -0.093785 -0.049629 Z(10) = 0.248832 0.131676 X(11) = -2.355959 -1.246720 Y(11) = -2.257985 -1.194874 Z(11) = 0.172508 0.091287 X(12) = -9.976338 -5.279251 Y(12) = -1.898636 -1.004715 Z(12) = -0.310253 -0.164179 X(13) = 6.775257 3.585312 Y(13) = 4.041258 2.138542 Z(13) = 0.040883 0.021634 X(14) = 2.411741 1.276238 Y(14) = 2.172584 1.149682 Z(14) = -0.011524 -0.006098 X(15) = 7.741922 4.096849 Y(15) = 2.216893 1.173129 Z(15) = -0.016120 -0.008530 X(16) = 3.554155 1.880778 Y(16) = 0.061310 0.032444 Z(16) = -0.036311 -0.019215 X(17) = 7.287815 3.856545 Y(17) = -1.778114 -0.940938 Z(17) = -0.118137 -0.062515 X(18) = 2.523072 1.335152 Y(18) = -2.101131 -1.111871 Z(18) = -0.038135 -0.020180 X(19) = 6.391644 3.382313 Y(19) = 0.083483 0.044177 Z(19) = -0.063953 -0.033842 X(20) = 9.807449 5.189879 Y(20) = 2.195283 1.161694 Z(20) = -0.036627 -0.019382 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74863 -0.00418 -0.00140 -1.75002 Y(1) -2.04832 -0.00166 0.00294 -2.04538 Z(1) 0.29850 -0.00083 0.01610 0.31460 X(2) -3.77824 0.00075 0.00742 -3.77082 Y(2) -2.02593 0.00001 0.00840 -2.01753 Z(2) -0.57369 -0.00065 -0.02570 -0.59939 X(3) -0.14595 0.00107 0.00273 -0.14323 Y(3) -1.18098 -0.00220 -0.00031 -1.18129 Z(3) 0.03718 0.00123 0.00458 0.04175 X(4) -4.19090 -0.00053 0.00318 -4.18772 Y(4) -1.07964 -0.00023 0.00047 -1.07917 Z(4) -0.21345 -0.00098 -0.00753 -0.22098 X(5) -1.92727 0.00084 0.00017 -1.92711 Y(5) -0.05980 -0.00257 0.00014 -0.05966 Z(5) 0.07772 -0.00040 0.00421 0.08193 X(6) -3.86227 0.00023 -0.00065 -3.86292 Y(6) 0.89569 -0.00197 -0.00824 0.88745 Z(6) 0.45000 0.00063 0.02604 0.47604 X(7) -1.28828 -0.00297 -0.00308 -1.29137 Y(7) 1.09490 0.00309 0.00181 1.09671 Z(7) 0.00158 0.00079 -0.00509 -0.00351 X(8) -1.84540 -0.00073 -0.00576 -1.85116 Y(8) 1.93863 -0.00316 -0.00071 1.93792 Z(8) -0.06593 -0.00151 -0.01195 -0.07789 X(9) -0.17342 0.00132 -0.00635 -0.17977 Y(9) 1.13290 0.00070 0.00333 1.13623 Z(9) -0.01335 0.00094 -0.00757 -0.02091 X(10) -3.41150 0.00114 0.00043 -3.41107 Y(10) -0.04963 0.00234 -0.00234 -0.05197 Z(10) 0.13168 0.00072 0.00883 0.14051 X(11) -1.24672 0.00036 0.00103 -1.24569 Y(11) -1.19487 0.00486 0.00144 -1.19343 Z(11) 0.09129 0.00048 0.01097 0.10226 X(12) -5.27925 0.00154 0.00322 -5.27603 Y(12) -1.00472 0.00115 -0.00486 -1.00957 Z(12) -0.16418 0.00072 -0.00285 -0.16703 X(13) 3.58531 0.00050 0.00374 3.58905 Y(13) 2.13854 -0.00085 -0.00119 2.13735 Z(13) 0.02163 -0.00038 -0.00072 0.02092 X(14) 1.27624 0.00045 0.00004 1.27627 Y(14) 1.14968 -0.00226 0.00007 1.14975 Z(14) -0.00610 -0.00013 -0.00622 -0.01232 X(15) 4.09685 0.00034 0.00190 4.09875 Y(15) 1.17313 -0.00089 -0.00213 1.17100 Z(15) -0.00853 -0.00204 -0.00004 -0.00857 X(16) 1.88078 0.00004 -0.00048 1.88030 Y(16) 0.03244 0.00067 0.00056 0.03300 Z(16) -0.01922 -0.00005 -0.00288 -0.02210 X(17) 3.85655 -0.00147 -0.00179 3.85476 Y(17) -0.94094 -0.00045 -0.00105 -0.94199 Z(17) -0.06252 0.00003 -0.00051 -0.06303 X(18) 1.33515 0.00078 -0.00071 1.33444 Y(18) -1.11187 0.00029 0.00020 -1.11167 Z(18) -0.02018 -0.00038 -0.00210 -0.02228 X(19) 3.38231 0.00007 -0.00019 3.38212 Y(19) 0.04418 0.00230 -0.00074 0.04344 Z(19) -0.03384 0.00053 -0.00002 -0.03386 X(20) 5.18988 0.00099 0.00195 5.19183 Y(20) 1.16169 0.00171 -0.00367 1.15802 Z(20) -0.01938 0.00118 0.00320 -0.01619 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 53 -494.63062418 -2.14e-05 5.90e-04 1.85e-04 o 4.92e-02 1.24e-02 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7500235360 -2.0453763799 0.3145966197 H -3.7708159642 -2.0175264393 -0.5993940359 H -0.1432267257 -1.1812865749 0.0417538116 C -4.1877158441 -1.0791673653 -0.2209808053 C -1.9271065829 -0.0596597665 0.0819280214 H -3.8629183593 0.8874498896 0.4760376633 N -1.2913652260 1.0967053975 -0.0035081455 H -1.8511609156 1.9379203808 -0.0778863117 H -0.1797700284 1.1362287447 -0.0209124499 C -3.4110727138 -0.0519673448 0.1405094838 N -1.2456930430 -1.1934336101 0.1022614146 H -5.2760335131 -1.0095749005 -0.1670331892 H 3.5890480106 2.1373527318 0.0209184941 O 1.2762735651 1.1497471875 -0.0123203668 C 4.0987522535 1.1709973438 -0.0085731037 C 1.8802988542 0.0330011978 -0.0220951023 H 3.8547588317 -0.9419901485 -0.0630299875 O 1.3344414528 -1.1116721814 -0.0222810726 C 3.3821187585 0.0434362943 -0.0338636353 H 5.1918323183 1.1580205221 -0.0161865868 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.750190237781 -2.045347488797 0.314732805861 H -3.770982666016 -2.017497548232 -0.599257849743 H -0.143393427454 -1.181257683835 0.041889997744 C -4.187882545901 -1.079138474256 -0.220844619124 C -1.927273284642 -0.059630875423 0.082064207574 H -3.863085061110 0.887478780722 0.476173849429 N -1.291531927749 1.096734288615 -0.003371959323 H -1.851327617354 1.937949271920 -0.077750125510 H -0.179936730166 1.136257635751 -0.020776263757 C -3.411239415618 -0.051938453700 0.140645669957 N -1.245859744727 -1.193404719017 0.102397600772 H -5.276200214846 -1.009546009365 -0.166897003049 H 3.588881308867 2.137381622882 0.021054680278 O 1.276106863309 1.149776078627 -0.012184180620 C 4.098585551698 1.171026234871 -0.008436917534 C 1.880132152416 0.033030088888 -0.021958916154 H 3.854592129879 -0.941961257364 -0.062893801371 O 1.334274751019 -1.111643290321 -0.022144886462 C 3.381952056738 0.043465185345 -0.033727449099 H 5.191665616525 1.158049413219 -0.016050400606 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:02:57 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.750190237781 -2.045347488797 0.314732805861 1.007825032230 H -3.770982666016 -2.017497548232 -0.599257849743 1.007825032230 H -0.143393427454 -1.181257683835 0.041889997744 1.007825032230 C -4.187882545901 -1.079138474256 -0.220844619124 12.000000000000 C -1.927273284642 -0.059630875423 0.082064207574 12.000000000000 H -3.863085061110 0.887478780722 0.476173849429 1.007825032230 N -1.291531927749 1.096734288615 -0.003371959323 14.003074004430 H -1.851327617354 1.937949271920 -0.077750125510 1.007825032230 H -0.179936730166 1.136257635751 -0.020776263757 1.007825032230 C -3.411239415618 -0.051938453700 0.140645669957 12.000000000000 N -1.245859744727 -1.193404719017 0.102397600772 14.003074004430 H -5.276200214846 -1.009546009365 -0.166897003049 1.007825032230 H 3.588881308867 2.137381622882 0.021054680278 1.007825032230 O 1.276106863309 1.149776078627 -0.012184180620 15.994914619570 C 4.098585551698 1.171026234871 -0.008436917534 12.000000000000 C 1.880132152416 0.033030088888 -0.021958916154 12.000000000000 H 3.854592129879 -0.941961257364 -0.062893801371 1.007825032230 O 1.334274751019 -1.111643290321 -0.022144886462 15.994914619570 C 3.381952056738 0.043465185345 -0.033727449099 12.000000000000 H 5.191665616525 1.158049413219 -0.016050400606 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15061 B = 0.01656 C = 0.01497 [cm^-1] Rotational constants: A = 4515.18495 B = 496.41584 C = 448.65163 [MHz] Nuclear repulsion = 497.604117390277054 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421845 Total Blocks = 3102 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4017 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0000831538E-03. Reciprocal condition number of the overlap matrix is 3.8026797785E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63023905708582 -4.94630e+02 1.38384e-04 @DF-RKS iter 1: -494.63062574979313 -3.86693e-04 2.05857e-05 DIIS @DF-RKS iter 2: -494.63061401015955 1.17396e-05 3.66612e-05 DIIS @DF-RKS iter 3: -494.63063645300713 -2.24428e-05 4.38229e-06 DIIS @DF-RKS iter 4: -494.63063670115213 -2.48145e-07 2.43983e-06 DIIS @DF-RKS iter 5: -494.63063679431821 -9.31661e-08 7.08061e-07 DIIS @DF-RKS iter 6: -494.63063680066341 -6.34520e-09 3.75201e-07 DIIS @DF-RKS iter 7: -494.63063680258483 -1.92142e-09 1.12581e-07 DIIS @DF-RKS iter 8: -494.63063680275286 -1.68029e-10 3.56470e-08 DIIS @DF-RKS iter 9: -494.63063680277463 -2.17710e-11 9.86040e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999539081 ; deviation = -4.609e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077422 2A -19.076864 3A -14.354264 4A -14.352183 5A -10.308289 6A -10.263425 7A -10.240166 8A -10.237568 9A -10.170096 10A -10.165839 11A -1.021467 12A -0.986494 13A -0.933561 14A -0.886907 15A -0.815471 16A -0.748699 17A -0.673727 18A -0.612559 19A -0.597622 20A -0.559052 21A -0.543805 22A -0.502235 23A -0.492459 24A -0.480147 25A -0.449604 26A -0.434670 27A -0.424471 28A -0.414175 29A -0.400048 30A -0.385639 31A -0.379410 32A -0.345960 33A -0.312510 34A -0.276548 35A -0.249753 36A -0.241650 37A -0.240680 38A -0.233058 Virtual: 39A -0.070842 40A -0.004253 41A 0.035577 42A 0.045995 43A 0.049618 44A 0.078375 45A 0.107897 46A 0.121089 47A 0.130404 48A 0.130831 49A 0.136794 50A 0.169662 51A 0.215205 52A 0.224545 53A 0.246290 54A 0.275322 55A 0.300555 56A 0.326447 57A 0.332109 58A 0.336990 59A 0.365087 60A 0.387881 61A 0.410836 62A 0.433657 63A 0.445233 64A 0.458287 65A 0.477734 66A 0.483023 67A 0.489680 68A 0.496646 69A 0.512118 70A 0.517890 71A 0.525571 72A 0.545817 73A 0.551429 74A 0.570604 75A 0.603195 76A 0.610532 77A 0.613328 78A 0.633365 79A 0.643095 80A 0.656667 81A 0.670305 82A 0.681133 83A 0.705637 84A 0.710030 85A 0.724068 86A 0.737702 87A 0.757192 88A 0.779693 89A 0.788958 90A 0.814252 91A 0.853850 92A 0.899949 93A 0.919670 94A 0.936210 95A 0.939822 96A 0.944703 97A 0.950749 98A 0.977997 99A 0.997786 100A 1.014188 101A 1.017870 102A 1.035929 103A 1.051138 104A 1.061633 105A 1.070176 106A 1.082953 107A 1.102580 108A 1.132201 109A 1.167787 110A 1.179302 111A 1.226131 112A 1.258545 113A 1.290499 114A 1.319582 115A 1.333644 116A 1.337784 117A 1.416813 118A 1.431617 119A 1.437033 120A 1.445201 121A 1.474465 122A 1.483188 123A 1.493526 124A 1.517196 125A 1.522129 126A 1.527072 127A 1.546445 128A 1.581084 129A 1.585819 130A 1.605525 131A 1.617052 132A 1.633649 133A 1.646039 134A 1.662260 135A 1.669114 136A 1.682857 137A 1.689255 138A 1.708749 139A 1.724333 140A 1.742460 141A 1.771216 142A 1.835284 143A 1.853233 144A 1.876578 145A 1.887161 146A 1.896736 147A 1.939484 148A 1.955115 149A 1.961801 150A 1.971620 151A 2.047927 152A 2.055973 153A 2.065358 154A 2.117021 155A 2.118557 156A 2.127214 157A 2.158477 158A 2.179524 159A 2.196264 160A 2.236459 161A 2.264549 162A 2.267455 163A 2.300689 164A 2.332548 165A 2.357202 166A 2.383129 167A 2.422780 168A 2.437667 169A 2.451769 170A 2.477981 171A 2.611613 172A 2.636856 173A 2.651113 174A 2.696335 175A 2.698348 176A 2.731022 177A 2.783396 178A 2.835221 179A 2.858915 180A 2.925309 181A 2.976795 182A 3.056351 183A 3.175919 184A 3.199007 185A 3.233489 186A 3.391990 187A 3.396774 188A 3.517734 189A 3.644359 190A 3.689775 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63063680277463 => Energetics <= Nuclear Repulsion Energy = 497.6041173902770538 One-Electron Energy = -1659.5687411359053840 Two-Electron Energy = 721.7790968259141664 DFT Exchange-Correlation Energy = -54.4451098830604394 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306368027746885 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 : 1.2908945 -3.9174374 -2.6265429 Dipole Y : -0.1574267 0.0581247 -0.0993020 Dipole Z : 0.1713182 -0.0846131 0.0867052 Magnitude : 2.6298491 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:03:37 2023 Module time: user time = 39.03 seconds = 0.65 minutes system time = 0.15 seconds = 0.00 minutes total time = 40 seconds = 0.67 minutes Total time: user time = 3070.33 seconds = 51.17 minutes system time = 16.87 seconds = 0.28 minutes total time = 3099 seconds = 51.65 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:03:37 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.750190237781 -2.045347488797 0.314732805861 1.007825032230 H -3.770982666016 -2.017497548232 -0.599257849743 1.007825032230 H -0.143393427454 -1.181257683835 0.041889997744 1.007825032230 C -4.187882545901 -1.079138474256 -0.220844619124 12.000000000000 C -1.927273284642 -0.059630875423 0.082064207574 12.000000000000 H -3.863085061110 0.887478780722 0.476173849429 1.007825032230 N -1.291531927749 1.096734288615 -0.003371959323 14.003074004430 H -1.851327617354 1.937949271920 -0.077750125510 1.007825032230 H -0.179936730166 1.136257635751 -0.020776263757 1.007825032230 C -3.411239415618 -0.051938453700 0.140645669957 12.000000000000 N -1.245859744727 -1.193404719017 0.102397600772 14.003074004430 H -5.276200214846 -1.009546009365 -0.166897003049 1.007825032230 H 3.588881308867 2.137381622882 0.021054680278 1.007825032230 O 1.276106863309 1.149776078627 -0.012184180620 15.994914619570 C 4.098585551698 1.171026234871 -0.008436917534 12.000000000000 C 1.880132152416 0.033030088888 -0.021958916154 12.000000000000 H 3.854592129879 -0.941961257364 -0.062893801371 1.007825032230 O 1.334274751019 -1.111643290321 -0.022144886462 15.994914619570 C 3.381952056738 0.043465185345 -0.033727449099 12.000000000000 H 5.191665616525 1.158049413219 -0.016050400606 1.007825032230 Nuclear repulsion = 497.604117390277054 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421845 Total Blocks = 3102 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000036714107 -0.000406013142 0.000217299276 2 0.000176521172 -0.000518881462 -0.000169987704 3 -0.000027308394 0.000054640556 -0.000173186785 4 -0.000506818242 -0.000044259028 0.000041448300 5 -0.000060201301 -0.000238635709 -0.000008405122 6 -0.000084417763 0.000565364515 0.000070755611 7 0.000614996974 0.000005612683 -0.000103796903 8 0.000015359992 0.000272849905 0.000156203725 9 -0.000439317113 -0.000093421950 -0.000164874094 10 0.000309350161 0.000108849128 0.000069872670 11 0.000031754026 0.000291403500 -0.000075018753 12 -0.000058082322 -0.000120270470 -0.000013134013 13 -0.000017050830 0.000061659454 0.000063880319 14 0.000040917451 0.000014282893 -0.000016244051 15 0.000029965846 -0.000000167037 0.000034623174 16 -0.000131982333 -0.000031796547 0.000081426402 17 0.000035260151 0.000314561104 -0.000111160372 18 0.000027993444 0.000102133554 -0.000008305017 19 0.000102132309 -0.000295861939 0.000168323026 20 -0.000084790408 -0.000149258000 -0.000049684470 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:03:52 2023 Module time: user time = 14.95 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3085.28 seconds = 51.42 minutes system time = 16.99 seconds = 0.28 minutes total time = 3114 seconds = 51.90 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30738022 -3.86514659 0.59475881 1.000000 1.007825 -7.12612446 -3.81251782 -1.13243321 1.000000 1.007825 -0.27097431 -2.23225351 0.07916062 6.000000 12.000000 -7.91395106 -2.03927617 -0.41733585 6.000000 12.000000 -3.64201868 -0.11268602 0.15507888 1.000000 1.007825 -7.30017276 1.67709184 0.89983816 7.000000 14.003074 -2.44064163 2.07252744 -0.00637208 1.000000 1.007825 -3.49850217 3.66219337 -0.14692644 1.000000 1.007825 -0.34003114 2.14721574 -0.03926145 6.000000 12.000000 -6.44630824 -0.09814945 0.26578180 7.000000 14.003074 -2.35433371 -2.25520808 0.19350342 1.000000 1.007825 -9.97057339 -1.90776547 -0.31538963 1.000000 1.007825 6.78200277 4.03906589 0.03978758 8.000000 15.994915 2.41149248 2.17276189 -0.02302476 6.000000 12.000000 7.74520419 2.21291887 -0.01594346 6.000000 12.000000 3.55293485 0.06241782 -0.04149634 1.000000 1.007825 7.28412345 -1.78004880 -0.11885206 8.000000 15.994915 2.52141386 -2.10070137 -0.04184777 6.000000 12.000000 6.39096316 0.08213730 -0.06373564 1.000000 1.007825 9.81082615 2.18839623 -0.03033086 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.307380 -1.750190 Y(1) = -3.865147 -2.045347 Z(1) = 0.594759 0.314733 X(2) = -7.126124 -3.770983 Y(2) = -3.812518 -2.017498 Z(2) = -1.132433 -0.599258 X(3) = -0.270974 -0.143393 Y(3) = -2.232254 -1.181258 Z(3) = 0.079161 0.041890 X(4) = -7.913951 -4.187883 Y(4) = -2.039276 -1.079138 Z(4) = -0.417336 -0.220845 X(5) = -3.642019 -1.927273 Y(5) = -0.112686 -0.059631 Z(5) = 0.155079 0.082064 X(6) = -7.300173 -3.863085 Y(6) = 1.677092 0.887479 Z(6) = 0.899838 0.476174 X(7) = -2.440642 -1.291532 Y(7) = 2.072527 1.096734 Z(7) = -0.006372 -0.003372 X(8) = -3.498502 -1.851328 Y(8) = 3.662193 1.937949 Z(8) = -0.146926 -0.077750 X(9) = -0.340031 -0.179937 Y(9) = 2.147216 1.136258 Z(9) = -0.039261 -0.020776 X(10) = -6.446308 -3.411239 Y(10) = -0.098149 -0.051938 Z(10) = 0.265782 0.140646 X(11) = -2.354334 -1.245860 Y(11) = -2.255208 -1.193405 Z(11) = 0.193503 0.102398 X(12) = -9.970573 -5.276200 Y(12) = -1.907765 -1.009546 Z(12) = -0.315390 -0.166897 X(13) = 6.782003 3.588881 Y(13) = 4.039066 2.137382 Z(13) = 0.039788 0.021055 X(14) = 2.411492 1.276107 Y(14) = 2.172762 1.149776 Z(14) = -0.023025 -0.012184 X(15) = 7.745204 4.098586 Y(15) = 2.212919 1.171026 Z(15) = -0.015943 -0.008437 X(16) = 3.552935 1.880132 Y(16) = 0.062418 0.033030 Z(16) = -0.041496 -0.021959 X(17) = 7.284123 3.854592 Y(17) = -1.780049 -0.941961 Z(17) = -0.118852 -0.062894 X(18) = 2.521414 1.334275 Y(18) = -2.100701 -1.111643 Z(18) = -0.041848 -0.022145 X(19) = 6.390963 3.381952 Y(19) = 0.082137 0.043465 Z(19) = -0.063736 -0.033727 X(20) = 9.810826 5.191666 Y(20) = 2.188396 1.158049 Z(20) = -0.030331 -0.016050 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75019 0.00030 -0.00150 -1.75169 Y(1) -2.04535 0.00335 0.00198 -2.04337 Z(1) 0.31473 -0.00179 -0.00492 0.30981 X(2) -3.77098 -0.00145 0.00237 -3.76861 Y(2) -2.01750 0.00427 0.00191 -2.01559 Z(2) -0.59926 0.00140 -0.00276 -0.60202 X(3) -0.14339 0.00022 0.00205 -0.14134 Y(3) -1.18126 -0.00045 -0.00019 -1.18144 Z(3) 0.04189 0.00143 0.00169 0.04358 X(4) -4.18788 0.00418 0.00156 -4.18633 Y(4) -1.07914 0.00036 -0.00015 -1.07929 Z(4) -0.22084 -0.00034 -0.00150 -0.22235 X(5) -1.92727 0.00050 0.00063 -1.92665 Y(5) -0.05963 0.00197 0.00072 -0.05892 Z(5) 0.08206 0.00007 0.00032 0.08239 X(6) -3.86309 0.00070 -0.00036 -3.86344 Y(6) 0.88748 -0.00466 -0.00346 0.88402 Z(6) 0.47617 -0.00058 0.00311 0.47928 X(7) -1.29153 -0.00507 -0.00165 -1.29318 Y(7) 1.09673 -0.00005 0.00184 1.09857 Z(7) -0.00337 0.00086 0.00104 -0.00233 X(8) -1.85133 -0.00013 -0.00407 -1.85540 Y(8) 1.93795 -0.00225 -0.00010 1.93785 Z(8) -0.07775 -0.00129 -0.00060 -0.07835 X(9) -0.17994 0.00362 -0.00207 -0.18201 Y(9) 1.13626 0.00077 0.00265 1.13890 Z(9) -0.02078 0.00136 -0.00004 -0.02081 X(10) -3.41124 -0.00255 0.00076 -3.41048 Y(10) -0.05194 -0.00090 -0.00094 -0.05288 Z(10) 0.14065 -0.00058 0.00041 0.14106 X(11) -1.24586 -0.00026 0.00129 -1.24457 Y(11) -1.19340 -0.00240 0.00156 -1.19184 Z(11) 0.10240 0.00062 0.00109 0.10349 X(12) -5.27620 0.00048 0.00171 -5.27449 Y(12) -1.00955 0.00099 -0.00092 -1.01047 Z(12) -0.16690 0.00011 0.00021 -0.16669 X(13) 3.58888 0.00014 0.00119 3.59007 Y(13) 2.13738 -0.00051 -0.00062 2.13677 Z(13) 0.02105 -0.00053 -0.00501 0.01604 X(14) 1.27611 -0.00034 -0.00065 1.27545 Y(14) 1.14978 -0.00012 -0.00063 1.14914 Z(14) -0.01218 0.00013 -0.00159 -0.01377 X(15) 4.09859 -0.00025 0.00068 4.09927 Y(15) 1.17103 0.00000 -0.00087 1.17016 Z(15) -0.00844 -0.00029 -0.00183 -0.01027 X(16) 1.88013 0.00109 -0.00030 1.87983 Y(16) 0.03303 0.00026 -0.00024 0.03279 Z(16) -0.02196 -0.00067 -0.00014 -0.02210 X(17) 3.85459 -0.00029 -0.00206 3.85253 Y(17) -0.94196 -0.00259 -0.00152 -0.94348 Z(17) -0.06289 0.00092 0.00401 -0.05888 X(18) 1.33427 -0.00023 0.00012 1.33440 Y(18) -1.11164 -0.00084 -0.00066 -1.11231 Z(18) -0.02214 0.00007 0.00116 -0.02099 X(19) 3.38195 -0.00084 -0.00031 3.38164 Y(19) 0.04347 0.00244 -0.00050 0.04296 Z(19) -0.03373 -0.00139 0.00072 -0.03301 X(20) 5.19167 0.00070 0.00079 5.19245 Y(20) 1.15805 0.00123 -0.00048 1.15757 Z(20) -0.01605 0.00041 -0.00039 -0.01644 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 54 -494.63063680 -1.26e-05 6.15e-04 2.04e-04 o 9.47e-03 3.36e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7516907949 -2.0433684357 0.3098139203 H -3.7686105150 -2.0155915944 -0.6020219662 H -0.1413396042 -1.1814446847 0.0435764734 C -4.1863271199 -1.0792889013 -0.2223480139 C -1.9266459131 -0.0589157501 0.0823854682 H -3.8634448062 0.8840205895 0.4792814100 N -1.2931794476 1.0985722111 -0.0023325579 H -1.8553980538 1.9378490487 -0.0783498091 H -0.1820053315 1.1389038366 -0.0208119686 C -3.4104808214 -0.0528787292 0.1410576103 N -1.2445692380 -1.1918405514 0.1034870907 H -5.2744939731 -1.0104704585 -0.1666899338 H 3.5900694731 2.1367660980 0.0160420863 O 1.2754523620 1.1491421178 -0.0137699190 C 4.0992682555 1.1701559772 -0.0102675756 C 1.8798277963 0.0327868080 -0.0220959938 H 3.8525303678 -0.9434794651 -0.0588819450 O 1.3343951142 -1.1123051206 -0.0209893813 C 3.3816410171 0.0429611514 -0.0330063416 H 5.1924517271 1.1575691399 -0.0164440941 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.751835731265 -2.043384183094 0.309856299333 H -3.768755451327 -2.015607341775 -0.601979587137 H -0.141484540505 -1.181460432159 0.043618852446 C -4.186472056208 -1.079304648758 -0.222305634857 C -1.926790849441 -0.058931497489 0.082427847237 H -3.863589742566 0.884004842102 0.479323789036 N -1.293324383881 1.098556463641 -0.002290178874 H -1.855542990084 1.937833301327 -0.078307430104 H -0.182150267814 1.138888089232 -0.020769589540 C -3.410625757758 -0.052894476630 0.141099989320 N -1.244714174311 -1.191856298780 0.103529469756 H -5.274638909463 -1.010486205959 -0.166647554751 H 3.589924536814 2.136750350629 0.016084465331 O 1.275307425649 1.149126370402 -0.013727539908 C 4.099123319191 1.170140229817 -0.010225196520 C 1.879682859947 0.032771060540 -0.022053614799 H 3.852385431497 -0.943495212522 -0.058839565976 O 1.334250177835 -1.112320868047 -0.020947002280 C 3.381496080819 0.042945403999 -0.032963962523 H 5.192306790812 1.157553392466 -0.016401715056 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:03:52 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.751835731265 -2.043384183094 0.309856299333 1.007825032230 H -3.768755451327 -2.015607341775 -0.601979587137 1.007825032230 H -0.141484540505 -1.181460432159 0.043618852446 1.007825032230 C -4.186472056208 -1.079304648758 -0.222305634857 12.000000000000 C -1.926790849441 -0.058931497489 0.082427847237 12.000000000000 H -3.863589742566 0.884004842102 0.479323789036 1.007825032230 N -1.293324383881 1.098556463641 -0.002290178874 14.003074004430 H -1.855542990084 1.937833301327 -0.078307430104 1.007825032230 H -0.182150267814 1.138888089232 -0.020769589540 1.007825032230 C -3.410625757758 -0.052894476630 0.141099989320 12.000000000000 N -1.244714174311 -1.191856298780 0.103529469756 14.003074004430 H -5.274638909463 -1.010486205959 -0.166647554751 1.007825032230 H 3.589924536814 2.136750350629 0.016084465331 1.007825032230 O 1.275307425649 1.149126370402 -0.013727539908 15.994914619570 C 4.099123319191 1.170140229817 -0.010225196520 12.000000000000 C 1.879682859947 0.032771060540 -0.022053614799 12.000000000000 H 3.852385431497 -0.943495212522 -0.058839565976 1.007825032230 O 1.334250177835 -1.112320868047 -0.020947002280 15.994914619570 C 3.381496080819 0.042945403999 -0.032963962523 12.000000000000 H 5.192306790812 1.157553392466 -0.016401715056 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15055 B = 0.01656 C = 0.01497 [cm^-1] Rotational constants: A = 4513.39799 B = 496.55289 C = 448.75977 [MHz] Nuclear repulsion = 497.645966848523983 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421829 Total Blocks = 3105 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.517 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48657 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.4017 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 1.9980639399E-03. Reciprocal condition number of the overlap matrix is 3.7971911264E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63213263288969 -4.94632e+02 3.81902e-05 @DF-RKS iter 1: -494.63064256234651 1.49007e-03 7.59658e-06 DIIS @DF-RKS iter 2: -494.63064242755013 1.34796e-07 8.93596e-06 DIIS @DF-RKS iter 3: -494.63064363382000 -1.20627e-06 3.07211e-06 DIIS @DF-RKS iter 4: -494.63064377779779 -1.43978e-07 8.36253e-07 DIIS @DF-RKS iter 5: -494.63064378913452 -1.13367e-08 2.58720e-07 DIIS @DF-RKS iter 6: -494.63064378998030 -8.45773e-10 1.47735e-07 DIIS @DF-RKS iter 7: -494.63064379030459 -3.24292e-10 4.13870e-08 DIIS @DF-RKS iter 8: -494.63064379032812 -2.35332e-11 1.63027e-08 DIIS @DF-RKS iter 9: -494.63064379033369 -5.57066e-12 4.60164e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999536504 ; deviation = -4.635e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077496 2A -19.076889 3A -14.354268 4A -14.352107 5A -10.308162 6A -10.263476 7A -10.239955 8A -10.237350 9A -10.170185 10A -10.165914 11A -1.021503 12A -0.986588 13A -0.933614 14A -0.887064 15A -0.815620 16A -0.748670 17A -0.673712 18A -0.612537 19A -0.597758 20A -0.559207 21A -0.543859 22A -0.502363 23A -0.492484 24A -0.480187 25A -0.449614 26A -0.434708 27A -0.424486 28A -0.414278 29A -0.400094 30A -0.385665 31A -0.379543 32A -0.345944 33A -0.312577 34A -0.276550 35A -0.249760 36A -0.241695 37A -0.240697 38A -0.233137 Virtual: 39A -0.070651 40A -0.004331 41A 0.035651 42A 0.045892 43A 0.049756 44A 0.078581 45A 0.107915 46A 0.121359 47A 0.130654 48A 0.130792 49A 0.136748 50A 0.169590 51A 0.215212 52A 0.224461 53A 0.246523 54A 0.275392 55A 0.300498 56A 0.326421 57A 0.332114 58A 0.337225 59A 0.365096 60A 0.387671 61A 0.411013 62A 0.433508 63A 0.445155 64A 0.458275 65A 0.477723 66A 0.482935 67A 0.489656 68A 0.496884 69A 0.512015 70A 0.518041 71A 0.525944 72A 0.545754 73A 0.551523 74A 0.570612 75A 0.603055 76A 0.610522 77A 0.613375 78A 0.633344 79A 0.643087 80A 0.656970 81A 0.670351 82A 0.681191 83A 0.705604 84A 0.709704 85A 0.723920 86A 0.737625 87A 0.757295 88A 0.779664 89A 0.788980 90A 0.814162 91A 0.853928 92A 0.900024 93A 0.919762 94A 0.936393 95A 0.939905 96A 0.944990 97A 0.951197 98A 0.978158 99A 0.997771 100A 1.013821 101A 1.017709 102A 1.035900 103A 1.051321 104A 1.061769 105A 1.070226 106A 1.082981 107A 1.102629 108A 1.133199 109A 1.168137 110A 1.179438 111A 1.226358 112A 1.258262 113A 1.290517 114A 1.319527 115A 1.333613 116A 1.338034 117A 1.417093 118A 1.431483 119A 1.437313 120A 1.444978 121A 1.474549 122A 1.483574 123A 1.493938 124A 1.517118 125A 1.522063 126A 1.527135 127A 1.546365 128A 1.581376 129A 1.586229 130A 1.605766 131A 1.617378 132A 1.633848 133A 1.645855 134A 1.661827 135A 1.669066 136A 1.683239 137A 1.689622 138A 1.708008 139A 1.724210 140A 1.743041 141A 1.771542 142A 1.835903 143A 1.853224 144A 1.877245 145A 1.887452 146A 1.897168 147A 1.940837 148A 1.955301 149A 1.961849 150A 1.971776 151A 2.048635 152A 2.056494 153A 2.065076 154A 2.116415 155A 2.118617 156A 2.128075 157A 2.158177 158A 2.180359 159A 2.196083 160A 2.236771 161A 2.264775 162A 2.267766 163A 2.300829 164A 2.332494 165A 2.358207 166A 2.383149 167A 2.423072 168A 2.437928 169A 2.451878 170A 2.478125 171A 2.612624 172A 2.636898 173A 2.651494 174A 2.695757 175A 2.698310 176A 2.730966 177A 2.785029 178A 2.835983 179A 2.859443 180A 2.926386 181A 2.976685 182A 3.056540 183A 3.176173 184A 3.199034 185A 3.232869 186A 3.392068 187A 3.396978 188A 3.517521 189A 3.645802 190A 3.689639 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63064379033369 => Energetics <= Nuclear Repulsion Energy = 497.6459668485239831 One-Electron Energy = -1659.6492315104367208 Two-Electron Energy = 721.8188735756532424 DFT Exchange-Correlation Energy = -54.4462527040742756 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306437903336928 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 : 1.2950009 -3.9206306 -2.6256297 Dipole Y : -0.1553882 0.0572553 -0.0981329 Dipole Z : 0.1726824 -0.0886409 0.0840414 Magnitude : 2.6288066 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:04:31 2023 Module time: user time = 39.27 seconds = 0.65 minutes system time = 0.14 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 3124.70 seconds = 52.08 minutes system time = 17.13 seconds = 0.29 minutes total time = 3153 seconds = 52.55 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:04:31 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.751835731265 -2.043384183094 0.309856299333 1.007825032230 H -3.768755451327 -2.015607341775 -0.601979587137 1.007825032230 H -0.141484540505 -1.181460432159 0.043618852446 1.007825032230 C -4.186472056208 -1.079304648758 -0.222305634857 12.000000000000 C -1.926790849441 -0.058931497489 0.082427847237 12.000000000000 H -3.863589742566 0.884004842102 0.479323789036 1.007825032230 N -1.293324383881 1.098556463641 -0.002290178874 14.003074004430 H -1.855542990084 1.937833301327 -0.078307430104 1.007825032230 H -0.182150267814 1.138888089232 -0.020769589540 1.007825032230 C -3.410625757758 -0.052894476630 0.141099989320 12.000000000000 N -1.244714174311 -1.191856298780 0.103529469756 14.003074004430 H -5.274638909463 -1.010486205959 -0.166647554751 1.007825032230 H 3.589924536814 2.136750350629 0.016084465331 1.007825032230 O 1.275307425649 1.149126370402 -0.013727539908 15.994914619570 C 4.099123319191 1.170140229817 -0.010225196520 12.000000000000 C 1.879682859947 0.032771060540 -0.022053614799 12.000000000000 H 3.852385431497 -0.943495212522 -0.058839565976 1.007825032230 O 1.334250177835 -1.112320868047 -0.020947002280 15.994914619570 C 3.381496080819 0.042945403999 -0.032963962523 12.000000000000 H 5.192306790812 1.157553392466 -0.016401715056 1.007825032230 Nuclear repulsion = 497.645966848523983 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421829 Total Blocks = 3105 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000127068328 -0.000139402793 0.000077233670 2 0.000038162871 0.000110839335 0.000135735633 3 -0.000029869556 -0.000104091693 -0.000087120387 4 -0.000114262385 -0.000105396246 -0.000117886335 5 0.000063616882 -0.000266391332 -0.000027789672 6 0.000055206868 -0.000010497636 -0.000084863015 7 0.000299314466 -0.000060489962 -0.000087817118 8 -0.000060550500 0.000095427587 0.000110113895 9 -0.000324339529 -0.000070951292 -0.000142530422 10 0.000035667088 0.000098932753 0.000082460752 11 0.000062388186 0.000412434475 -0.000029487768 12 0.000013078002 -0.000064747752 0.000048317250 13 0.000050256737 0.000000302017 0.000056396866 14 0.000025530057 -0.000086231056 -0.000000147353 15 0.000133975450 0.000144717183 0.000013543282 16 -0.000081050937 -0.000027756205 0.000046969114 17 -0.000073483793 0.000212279002 -0.000099689858 18 0.000019054123 0.000088082453 -0.000023706468 19 -0.000032237837 -0.000298584580 0.000161349417 20 -0.000012388452 -0.000034405076 -0.000021271120 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:04:46 2023 Module time: user time = 14.93 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3139.63 seconds = 52.33 minutes system time = 17.24 seconds = 0.29 minutes total time = 3168 seconds = 52.80 minutes ----------------------------------------- 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 1.000000 1.007825 -3.31048975 -3.86143648 0.58554354 1.000000 1.007825 -7.12191564 -3.80894585 -1.13757655 1.000000 1.007825 -0.26736703 -2.23263664 0.08242769 6.000000 12.000000 -7.91128562 -2.03959019 -0.42009677 6.000000 12.000000 -3.64110701 -0.11136439 0.15576606 1.000000 1.007825 -7.30112647 1.67052705 0.90579069 7.000000 14.003074 -2.44402888 2.07597085 -0.00432781 1.000000 1.007825 -3.50646807 3.66197422 -0.14797960 1.000000 1.007825 -0.34421412 2.15218658 -0.03924884 6.000000 12.000000 -6.44514860 -0.09995607 0.26664034 7.000000 14.003074 -2.35216889 -2.25228199 0.19564234 1.000000 1.007825 -9.96762295 -1.90954218 -0.31491824 1.000000 1.007825 6.78397419 4.03787296 0.03039523 8.000000 15.994915 2.40998176 2.17153412 -0.02594129 6.000000 12.000000 7.74622043 2.21124456 -0.01932282 6.000000 12.000000 3.55208581 0.06192833 -0.04167529 1.000000 1.007825 7.27995340 -1.78294755 -0.11119067 8.000000 15.994915 2.52136742 -2.10198180 -0.03958410 6.000000 12.000000 6.39010149 0.08115505 -0.06229286 1.000000 1.007825 9.81203779 2.18745889 -0.03099475 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.310490 -1.751836 Y(1) = -3.861436 -2.043384 Z(1) = 0.585544 0.309856 X(2) = -7.121916 -3.768755 Y(2) = -3.808946 -2.015607 Z(2) = -1.137577 -0.601980 X(3) = -0.267367 -0.141485 Y(3) = -2.232637 -1.181460 Z(3) = 0.082428 0.043619 X(4) = -7.911286 -4.186472 Y(4) = -2.039590 -1.079305 Z(4) = -0.420097 -0.222306 X(5) = -3.641107 -1.926791 Y(5) = -0.111364 -0.058931 Z(5) = 0.155766 0.082428 X(6) = -7.301126 -3.863590 Y(6) = 1.670527 0.884005 Z(6) = 0.905791 0.479324 X(7) = -2.444029 -1.293324 Y(7) = 2.075971 1.098556 Z(7) = -0.004328 -0.002290 X(8) = -3.506468 -1.855543 Y(8) = 3.661974 1.937833 Z(8) = -0.147980 -0.078307 X(9) = -0.344214 -0.182150 Y(9) = 2.152187 1.138888 Z(9) = -0.039249 -0.020770 X(10) = -6.445149 -3.410626 Y(10) = -0.099956 -0.052894 Z(10) = 0.266640 0.141100 X(11) = -2.352169 -1.244714 Y(11) = -2.252282 -1.191856 Z(11) = 0.195642 0.103529 X(12) = -9.967623 -5.274639 Y(12) = -1.909542 -1.010486 Z(12) = -0.314918 -0.166648 X(13) = 6.783974 3.589925 Y(13) = 4.037873 2.136750 Z(13) = 0.030395 0.016084 X(14) = 2.409982 1.275307 Y(14) = 2.171534 1.149126 Z(14) = -0.025941 -0.013728 X(15) = 7.746220 4.099123 Y(15) = 2.211245 1.170140 Z(15) = -0.019323 -0.010225 X(16) = 3.552086 1.879683 Y(16) = 0.061928 0.032771 Z(16) = -0.041675 -0.022054 X(17) = 7.279953 3.852385 Y(17) = -1.782948 -0.943495 Z(17) = -0.111191 -0.058840 X(18) = 2.521367 1.334250 Y(18) = -2.101982 -1.112321 Z(18) = -0.039584 -0.020947 X(19) = 6.390101 3.381496 Y(19) = 0.081155 0.042945 Z(19) = -0.062293 -0.032964 X(20) = 9.812038 5.192307 Y(20) = 2.187459 1.157553 Z(20) = -0.030995 -0.016402 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75184 0.00105 0.00104 -1.75079 Y(1) -2.04338 0.00115 0.00251 -2.04087 Z(1) 0.30986 -0.00064 0.00609 0.31594 X(2) -3.76876 -0.00031 0.00381 -3.76495 Y(2) -2.01561 -0.00091 0.00308 -2.01253 Z(2) -0.60198 -0.00112 -0.01210 -0.61408 X(3) -0.14148 0.00025 0.00176 -0.13973 Y(3) -1.18146 0.00086 0.00193 -1.17953 Z(3) 0.04362 0.00072 0.00225 0.04586 X(4) -4.18647 0.00094 0.00224 -4.18423 Y(4) -1.07930 0.00087 -0.00084 -1.08014 Z(4) -0.22231 0.00097 -0.00294 -0.22524 X(5) -1.92679 -0.00052 0.00009 -1.92670 Y(5) -0.05893 0.00219 0.00100 -0.05793 Z(5) 0.08243 0.00023 0.00186 0.08429 X(6) -3.86359 -0.00045 -0.00199 -3.86558 Y(6) 0.88400 0.00009 -0.00565 0.87835 Z(6) 0.47932 0.00070 0.01274 0.49206 X(7) -1.29332 -0.00247 -0.00152 -1.29484 Y(7) 1.09856 0.00050 0.00169 1.10024 Z(7) -0.00229 0.00072 -0.00050 -0.00279 X(8) -1.85554 0.00050 -0.00287 -1.85841 Y(8) 1.93783 -0.00079 0.00055 1.93838 Z(8) -0.07831 -0.00091 -0.00390 -0.08221 X(9) -0.18215 0.00267 -0.00155 -0.18370 Y(9) 1.13889 0.00058 0.00258 1.14147 Z(9) -0.02077 0.00117 -0.00180 -0.02257 X(10) -3.41063 -0.00029 0.00016 -3.41047 Y(10) -0.05289 -0.00082 -0.00175 -0.05464 Z(10) 0.14110 -0.00068 0.00385 0.14495 X(11) -1.24471 -0.00051 0.00103 -1.24368 Y(11) -1.19186 -0.00340 0.00142 -1.19044 Z(11) 0.10353 0.00024 0.00336 0.10689 X(12) -5.27464 -0.00011 0.00220 -5.27244 Y(12) -1.01049 0.00053 -0.00291 -1.01339 Z(12) -0.16665 -0.00040 -0.00175 -0.16839 X(13) 3.58992 -0.00041 0.00140 3.59133 Y(13) 2.13675 -0.00000 -0.00137 2.13538 Z(13) 0.01608 -0.00046 -0.00271 0.01337 X(14) 1.27531 -0.00021 -0.00032 1.27499 Y(14) 1.14913 0.00071 0.00053 1.14965 Z(14) -0.01373 0.00000 -0.00354 -0.01727 X(15) 4.09912 -0.00110 0.00069 4.09981 Y(15) 1.17014 -0.00119 -0.00188 1.16826 Z(15) -0.01023 -0.00011 -0.00065 -0.01088 X(16) 1.87968 0.00067 -0.00047 1.87921 Y(16) 0.03277 0.00023 0.00043 0.03320 Z(16) -0.02205 -0.00039 -0.00133 -0.02339 X(17) 3.85239 0.00061 -0.00217 3.85022 Y(17) -0.94350 -0.00175 -0.00244 -0.94593 Z(17) -0.05884 0.00082 0.00315 -0.05569 X(18) 1.33425 -0.00016 -0.00063 1.33362 Y(18) -1.11232 -0.00073 0.00029 -1.11203 Z(18) -0.02095 0.00020 0.00088 -0.02007 X(19) 3.38150 0.00027 -0.00050 3.38099 Y(19) 0.04295 0.00246 -0.00112 0.04182 Z(19) -0.03296 -0.00133 -0.00031 -0.03327 X(20) 5.19231 0.00010 0.00074 5.19305 Y(20) 1.15755 0.00028 -0.00222 1.15533 Z(20) -0.01640 0.00018 0.00124 -0.01516 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 55 -494.63064379 -6.99e-06 4.12e-04 1.24e-04 o 2.41e-02 5.95e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7507938085 -2.0408727105 0.3159445389 H -3.7649466739 -2.0125321645 -0.6140828811 H -0.1397273852 -1.1795331529 0.0458645943 C -4.1842270664 -1.0801416049 -0.2252438912 C -1.9266998077 -0.0579336862 0.0842853647 H -3.8655832026 0.8783541246 0.4920612425 N -1.2948442331 1.1002447136 -0.0027937785 H -1.8584098138 1.9383795404 -0.0822101623 H -0.1836965409 1.1414662327 -0.0225678104 C -3.4104662096 -0.0546430347 0.1449484945 N -1.2436829541 -1.1904357382 0.1068852078 H -5.2724402362 -1.0133931587 -0.1683931558 H 3.5913250941 2.1353806763 0.0133725237 O 1.2749903445 1.1496544295 -0.0172663222 C 4.0998145817 1.1682628748 -0.0108767104 C 1.8792101774 0.0332022913 -0.0233881605 H 3.8502183732 -0.9459311653 -0.0556899682 O 1.3336177373 -1.1120314468 -0.0200714102 C 3.3809940517 0.0418207488 -0.0332742617 H 5.1930513087 1.1553303287 -0.0151576658 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.750842461549 -2.040891909619 0.315900713523 H -3.764995326933 -2.012551363578 -0.614126706494 H -0.139776038187 -1.179552352020 0.045820768963 C -4.184275719402 -1.080160804017 -0.225287716570 C -1.926748460693 -0.057952885373 0.084241539344 H -3.865631855556 0.878334925524 0.492017417127 N -1.294892886085 1.100225514525 -0.002837603842 H -1.858458466785 1.938360341280 -0.082253987627 H -0.183745193872 1.141447033546 -0.022611635789 C -3.410514862645 -0.054662233793 0.144904669186 N -1.243731607055 -1.190454937350 0.106841382456 H -5.272488889227 -1.013412357783 -0.168436981168 H 3.591276441052 2.135361477158 0.013328698330 O 1.274941691462 1.149635230392 -0.017310147540 C 4.099765928713 1.168243675653 -0.010920535793 C 1.879161524405 0.033183092181 -0.023431985864 H 3.850169720191 -0.945950364420 -0.055733793566 O 1.333569084313 -1.112050645931 -0.020115235561 C 3.380945398740 0.041801549652 -0.033318087100 H 5.193002655684 1.155311129597 -0.015201491142 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:04:47 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.750842461549 -2.040891909619 0.315900713523 1.007825032230 H -3.764995326933 -2.012551363578 -0.614126706494 1.007825032230 H -0.139776038187 -1.179552352020 0.045820768963 1.007825032230 C -4.184275719402 -1.080160804017 -0.225287716570 12.000000000000 C -1.926748460693 -0.057952885373 0.084241539344 12.000000000000 H -3.865631855556 0.878334925524 0.492017417127 1.007825032230 N -1.294892886085 1.100225514525 -0.002837603842 14.003074004430 H -1.858458466785 1.938360341280 -0.082253987627 1.007825032230 H -0.183745193872 1.141447033546 -0.022611635789 1.007825032230 C -3.410514862645 -0.054662233793 0.144904669186 12.000000000000 N -1.243731607055 -1.190454937350 0.106841382456 14.003074004430 H -5.272488889227 -1.013412357783 -0.168436981168 1.007825032230 H 3.591276441052 2.135361477158 0.013328698330 1.007825032230 O 1.274941691462 1.149635230392 -0.017310147540 15.994914619570 C 4.099765928713 1.168243675653 -0.010920535793 12.000000000000 C 1.879161524405 0.033183092181 -0.023431985864 12.000000000000 H 3.850169720191 -0.945950364420 -0.055733793566 1.007825032230 O 1.333569084313 -1.112050645931 -0.020115235561 15.994914619570 C 3.380945398740 0.041801549652 -0.033318087100 12.000000000000 H 5.193002655684 1.155311129597 -0.015201491142 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15045 B = 0.01657 C = 0.01497 [cm^-1] Rotational constants: A = 4510.52431 B = 496.67379 C = 448.89366 [MHz] Nuclear repulsion = 497.650638253705665 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421825 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.516 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48656 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.3906 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0027361738E-03. Reciprocal condition number of the overlap matrix is 3.8062241687E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63022145837300 -4.94630e+02 5.63924e-05 @DF-RKS iter 1: -494.63064544254837 -4.23984e-04 7.12583e-06 DIIS @DF-RKS iter 2: -494.63064514283980 2.99709e-07 1.05621e-05 DIIS @DF-RKS iter 3: -494.63064689271039 -1.74987e-06 2.27339e-06 DIIS @DF-RKS iter 4: -494.63064697886614 -8.61558e-08 6.13949e-07 DIIS @DF-RKS iter 5: -494.63064698314309 -4.27696e-09 4.15011e-07 DIIS @DF-RKS iter 6: -494.63064698607576 -2.93267e-09 9.42841e-08 DIIS @DF-RKS iter 7: -494.63064698623657 -1.60810e-10 1.99176e-08 DIIS @DF-RKS iter 8: -494.63064698624305 -6.48015e-12 1.13917e-08 DIIS @DF-RKS iter 9: -494.63064698624368 -6.25278e-13 2.08591e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999553988 ; deviation = -4.460e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077624 2A -19.077014 3A -14.354302 4A -14.351919 5A -10.308071 6A -10.263592 7A -10.239884 8A -10.237262 9A -10.170280 10A -10.166029 11A -1.021563 12A -0.986476 13A -0.933705 14A -0.887006 15A -0.815513 16A -0.748726 17A -0.673546 18A -0.612371 19A -0.597863 20A -0.559046 21A -0.543773 22A -0.502311 23A -0.492580 24A -0.480117 25A -0.449652 26A -0.434707 27A -0.424285 28A -0.414248 29A -0.399913 30A -0.385735 31A -0.379607 32A -0.345949 33A -0.312565 34A -0.276511 35A -0.249830 36A -0.241798 37A -0.240760 38A -0.233268 Virtual: 39A -0.070440 40A -0.004423 41A 0.035705 42A 0.045531 43A 0.050100 44A 0.078717 45A 0.107866 46A 0.121072 47A 0.130332 48A 0.130665 49A 0.136638 50A 0.169496 51A 0.215329 52A 0.224456 53A 0.246560 54A 0.275385 55A 0.300402 56A 0.325928 57A 0.332092 58A 0.337346 59A 0.364985 60A 0.387503 61A 0.411078 62A 0.433595 63A 0.445302 64A 0.458181 65A 0.477648 66A 0.482858 67A 0.489589 68A 0.496768 69A 0.512005 70A 0.518239 71A 0.526058 72A 0.545681 73A 0.551665 74A 0.570530 75A 0.602924 76A 0.610402 77A 0.613298 78A 0.633325 79A 0.642998 80A 0.657101 81A 0.670128 82A 0.681022 83A 0.705111 84A 0.708808 85A 0.723146 86A 0.737518 87A 0.757353 88A 0.779508 89A 0.788907 90A 0.813682 91A 0.853654 92A 0.900018 93A 0.920045 94A 0.936395 95A 0.939903 96A 0.944873 97A 0.950848 98A 0.978122 99A 0.998246 100A 1.013691 101A 1.017444 102A 1.036465 103A 1.051454 104A 1.062013 105A 1.070024 106A 1.082843 107A 1.102633 108A 1.134087 109A 1.168423 110A 1.179287 111A 1.226283 112A 1.258220 113A 1.290383 114A 1.318419 115A 1.333799 116A 1.338036 117A 1.417122 118A 1.431425 119A 1.437438 120A 1.444431 121A 1.474596 122A 1.483704 123A 1.494399 124A 1.517114 125A 1.521936 126A 1.526956 127A 1.546192 128A 1.581734 129A 1.586247 130A 1.605702 131A 1.617022 132A 1.633351 133A 1.645852 134A 1.661811 135A 1.668779 136A 1.683577 137A 1.689488 138A 1.707242 139A 1.723992 140A 1.743438 141A 1.771842 142A 1.835783 143A 1.852914 144A 1.877203 145A 1.887100 146A 1.897194 147A 1.941743 148A 1.955330 149A 1.961497 150A 1.971433 151A 2.048830 152A 2.056811 153A 2.064805 154A 2.116043 155A 2.118131 156A 2.127540 157A 2.157910 158A 2.180219 159A 2.195601 160A 2.236329 161A 2.265169 162A 2.267794 163A 2.299992 164A 2.332177 165A 2.357409 166A 2.382560 167A 2.423413 168A 2.437853 169A 2.451820 170A 2.477710 171A 2.612752 172A 2.636467 173A 2.650908 174A 2.695199 175A 2.698375 176A 2.730852 177A 2.785420 178A 2.835687 179A 2.859270 180A 2.926623 181A 2.976444 182A 3.056221 183A 3.175651 184A 3.198883 185A 3.232076 186A 3.391675 187A 3.396509 188A 3.517119 189A 3.646815 190A 3.689185 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63064698624368 => Energetics <= Nuclear Repulsion Energy = 497.6506382537056652 One-Electron Energy = -1659.6595899743374503 Two-Electron Energy = 721.8240115107073507 DFT Exchange-Correlation Energy = -54.4457067763191915 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306469862436188 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 : 1.2976146 -3.9188608 -2.6212462 Dipole Y : -0.1500127 0.0533690 -0.0966437 Dipole Z : 0.1718927 -0.0860701 0.0858227 Magnitude : 2.6244308 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:05:26 2023 Module time: user time = 39.22 seconds = 0.65 minutes system time = 0.15 seconds = 0.00 minutes total time = 39 seconds = 0.65 minutes Total time: user time = 3178.99 seconds = 52.98 minutes system time = 17.40 seconds = 0.29 minutes total time = 3208 seconds = 53.47 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:05:26 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.750842461549 -2.040891909619 0.315900713523 1.007825032230 H -3.764995326933 -2.012551363578 -0.614126706494 1.007825032230 H -0.139776038187 -1.179552352020 0.045820768963 1.007825032230 C -4.184275719402 -1.080160804017 -0.225287716570 12.000000000000 C -1.926748460693 -0.057952885373 0.084241539344 12.000000000000 H -3.865631855556 0.878334925524 0.492017417127 1.007825032230 N -1.294892886085 1.100225514525 -0.002837603842 14.003074004430 H -1.858458466785 1.938360341280 -0.082253987627 1.007825032230 H -0.183745193872 1.141447033546 -0.022611635789 1.007825032230 C -3.410514862645 -0.054662233793 0.144904669186 12.000000000000 N -1.243731607055 -1.190454937350 0.106841382456 14.003074004430 H -5.272488889227 -1.013412357783 -0.168436981168 1.007825032230 H 3.591276441052 2.135361477158 0.013328698330 1.007825032230 O 1.274941691462 1.149635230392 -0.017310147540 15.994914619570 C 4.099765928713 1.168243675653 -0.010920535793 12.000000000000 C 1.879161524405 0.033183092181 -0.023431985864 12.000000000000 H 3.850169720191 -0.945950364420 -0.055733793566 1.007825032230 O 1.333569084313 -1.112050645931 -0.020115235561 15.994914619570 C 3.380945398740 0.041801549652 -0.033318087100 12.000000000000 H 5.193002655684 1.155311129597 -0.015201491142 1.007825032230 Nuclear repulsion = 497.650638253705665 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421825 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000006937340 0.000187495616 -0.000001097335 2 0.000127194389 -0.000169536052 -0.000028660073 3 0.000016506719 -0.000030420203 -0.000067244405 4 -0.000103604334 0.000098944048 0.000154826170 5 0.000010696864 0.000013105214 -0.000104768173 6 -0.000087765938 0.000128875441 0.000050087779 7 0.000073913735 -0.000163355504 -0.000062088394 8 -0.000118800025 0.000120719425 0.000072709221 9 -0.000120922901 0.000007366601 -0.000116231955 10 0.000088049784 -0.000065182815 -0.000064185125 11 -0.000005084582 -0.000172390707 0.000059717425 12 0.000046495219 0.000007567782 0.000001860686 13 0.000046537781 0.000034913902 0.000075207531 14 -0.000062333194 0.000015164222 0.000013644604 15 0.000138631819 0.000071669697 0.000032409973 16 0.000015006573 0.000004726597 0.000010193931 17 -0.000023314935 -0.000067748382 -0.000031024916 18 0.000015122548 -0.000026909994 -0.000012782973 19 -0.000130442571 -0.000127501808 0.000045694487 20 0.000026027448 0.000027471135 -0.000018012405 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:05:41 2023 Module time: user time = 15.13 seconds = 0.25 minutes system time = 0.15 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3194.13 seconds = 53.24 minutes system time = 17.55 seconds = 0.29 minutes total time = 3223 seconds = 53.72 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30861274 -3.85672676 0.59696583 1.000000 1.007825 -7.11481003 -3.80317089 -1.16053128 1.000000 1.007825 -0.26413843 -2.22903090 0.08658870 6.000000 12.000000 -7.90713514 -2.04120809 -0.42573208 6.000000 12.000000 -3.64102690 -0.10951508 0.15919344 1.000000 1.007825 -7.30498551 1.65981246 0.92977817 7.000000 14.003074 -2.44699292 2.07912490 -0.00536229 1.000000 1.007825 -3.51197752 3.66297018 -0.15543751 1.000000 1.007825 -0.34722809 2.15702228 -0.04272980 6.000000 12.000000 -6.44493904 -0.10329665 0.27383014 7.000000 14.003074 -2.35031211 -2.24963380 0.20190095 1.000000 1.007825 -9.96356000 -1.91507181 -0.31829976 1.000000 1.007825 6.78652891 4.03524837 0.02518759 8.000000 15.994915 2.40929062 2.17249573 -0.03271144 6.000000 12.000000 7.74743478 2.20766059 -0.02063682 6.000000 12.000000 3.55110063 0.06270696 -0.04428004 1.000000 1.007825 7.27576631 -1.78758712 -0.10532161 8.000000 15.994915 2.52008034 -2.10147116 -0.03801229 6.000000 12.000000 6.38906085 0.07899348 -0.06296206 1.000000 1.007825 9.81335279 2.18322162 -0.02872665 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.308613 -1.750842 Y(1) = -3.856727 -2.040892 Z(1) = 0.596966 0.315901 X(2) = -7.114810 -3.764995 Y(2) = -3.803171 -2.012551 Z(2) = -1.160531 -0.614127 X(3) = -0.264138 -0.139776 Y(3) = -2.229031 -1.179552 Z(3) = 0.086589 0.045821 X(4) = -7.907135 -4.184276 Y(4) = -2.041208 -1.080161 Z(4) = -0.425732 -0.225288 X(5) = -3.641027 -1.926748 Y(5) = -0.109515 -0.057953 Z(5) = 0.159193 0.084242 X(6) = -7.304986 -3.865632 Y(6) = 1.659812 0.878335 Z(6) = 0.929778 0.492017 X(7) = -2.446993 -1.294893 Y(7) = 2.079125 1.100226 Z(7) = -0.005362 -0.002838 X(8) = -3.511978 -1.858458 Y(8) = 3.662970 1.938360 Z(8) = -0.155438 -0.082254 X(9) = -0.347228 -0.183745 Y(9) = 2.157022 1.141447 Z(9) = -0.042730 -0.022612 X(10) = -6.444939 -3.410515 Y(10) = -0.103297 -0.054662 Z(10) = 0.273830 0.144905 X(11) = -2.350312 -1.243732 Y(11) = -2.249634 -1.190455 Z(11) = 0.201901 0.106841 X(12) = -9.963560 -5.272489 Y(12) = -1.915072 -1.013412 Z(12) = -0.318300 -0.168437 X(13) = 6.786529 3.591276 Y(13) = 4.035248 2.135361 Z(13) = 0.025188 0.013329 X(14) = 2.409291 1.274942 Y(14) = 2.172496 1.149635 Z(14) = -0.032711 -0.017310 X(15) = 7.747435 4.099766 Y(15) = 2.207661 1.168244 Z(15) = -0.020637 -0.010921 X(16) = 3.551101 1.879162 Y(16) = 0.062707 0.033183 Z(16) = -0.044280 -0.023432 X(17) = 7.275766 3.850170 Y(17) = -1.787587 -0.945950 Z(17) = -0.105322 -0.055734 X(18) = 2.520080 1.333569 Y(18) = -2.101471 -1.112051 Z(18) = -0.038012 -0.020115 X(19) = 6.389061 3.380945 Y(19) = 0.078993 0.041802 Z(19) = -0.062962 -0.033318 X(20) = 9.813353 5.193003 Y(20) = 2.183222 1.155311 Z(20) = -0.028727 -0.015201 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.75084 0.00006 0.00098 -1.74986 Y(1) -2.04089 -0.00154 -0.00004 -2.04093 Z(1) 0.31590 0.00001 0.00058 0.31648 X(2) -3.76500 -0.00105 -0.00048 -3.76547 Y(2) -2.01255 0.00140 0.00062 -2.01193 Z(2) -0.61413 0.00024 -0.00223 -0.61635 X(3) -0.13978 -0.00014 0.00075 -0.13902 Y(3) -1.17955 0.00025 0.00088 -1.17867 Z(3) 0.04582 0.00055 0.00091 0.04673 X(4) -4.18428 0.00085 0.00014 -4.18413 Y(4) -1.08016 -0.00082 0.00009 -1.08007 Z(4) -0.22529 -0.00128 -0.00123 -0.22652 X(5) -1.92675 -0.00009 0.00012 -1.92663 Y(5) -0.05795 -0.00011 0.00015 -0.05781 Z(5) 0.08424 0.00086 0.00080 0.08504 X(6) -3.86563 0.00072 0.00009 -3.86554 Y(6) 0.87833 -0.00106 -0.00128 0.87706 Z(6) 0.49202 -0.00041 0.00206 0.49408 X(7) -1.29489 -0.00061 -0.00024 -1.29513 Y(7) 1.10023 0.00135 0.00050 1.10072 Z(7) -0.00284 0.00051 0.00030 -0.00254 X(8) -1.85846 0.00098 -0.00062 -1.85908 Y(8) 1.93836 -0.00099 0.00008 1.93844 Z(8) -0.08225 -0.00060 -0.00125 -0.08351 X(9) -0.18375 0.00100 -0.00004 -0.18379 Y(9) 1.14145 -0.00006 0.00080 1.14225 Z(9) -0.02261 0.00096 0.00047 -0.02214 X(10) -3.41051 -0.00073 0.00013 -3.41038 Y(10) -0.05466 0.00054 -0.00054 -0.05520 Z(10) 0.14490 0.00053 0.00092 0.14583 X(11) -1.24373 0.00004 0.00049 -1.24324 Y(11) -1.19045 0.00142 0.00039 -1.19006 Z(11) 0.10684 -0.00049 0.00043 0.10727 X(12) -5.27249 -0.00038 0.00012 -5.27237 Y(12) -1.01341 -0.00006 0.00017 -1.01324 Z(12) -0.16844 -0.00002 -0.00040 -0.16883 X(13) 3.59128 -0.00038 -0.00052 3.59075 Y(13) 2.13536 -0.00029 -0.00035 2.13501 Z(13) 0.01333 -0.00062 -0.00110 0.01223 X(14) 1.27494 0.00051 0.00024 1.27518 Y(14) 1.14964 -0.00012 0.00018 1.14982 Z(14) -0.01731 -0.00011 -0.00071 -0.01802 X(15) 4.09977 -0.00114 -0.00026 4.09950 Y(15) 1.16824 -0.00059 -0.00023 1.16802 Z(15) -0.01092 -0.00027 -0.00047 -0.01139 X(16) 1.87916 -0.00012 -0.00001 1.87915 Y(16) 0.03318 -0.00004 0.00004 0.03322 Z(16) -0.02343 -0.00008 -0.00038 -0.02381 X(17) 3.85017 0.00019 -0.00014 3.85003 Y(17) -0.94595 0.00056 -0.00028 -0.94623 Z(17) -0.05573 0.00026 0.00093 -0.05481 X(18) 1.33357 -0.00012 -0.00026 1.33330 Y(18) -1.11205 0.00022 0.00011 -1.11194 Z(18) -0.02012 0.00011 0.00034 -0.01978 X(19) 3.38095 0.00107 -0.00007 3.38088 Y(19) 0.04180 0.00105 -0.00017 0.04163 Z(19) -0.03332 -0.00038 -0.00037 -0.03369 X(20) 5.19300 -0.00021 -0.00026 5.19274 Y(20) 1.15531 -0.00023 -0.00031 1.15500 Z(20) -0.01520 0.00015 0.00019 -0.01501 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 56 -494.63064699 -3.20e-06 1.87e-04 * 8.19e-05 o 4.21e-03 1.26e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7498620717 -2.0409290279 0.3164763984 H -3.7654728154 -2.0119285851 -0.6163545233 H -0.1390235458 -1.1786725319 0.0467339597 C -4.1841326905 -1.0800744570 -0.2265157803 C -1.9266256036 -0.0578057425 0.0850407387 H -3.8655410332 0.8770585898 0.4940809124 N -1.2951280989 1.1007205992 -0.0025417351 H -1.8590811053 1.9384374018 -0.0835073576 H -0.1837862915 1.1422503933 -0.0221443718 C -3.4103806608 -0.0552024114 0.1458258794 N -1.2432436859 -1.1900601909 0.1072713969 H -5.2723686745 -1.0132387712 -0.1688346223 H 3.5907527062 2.1350112087 0.0122264190 O 1.2751829099 1.1498174988 -0.0180243517 C 4.0995033618 1.1680177994 -0.0113917662 C 1.8791498646 0.0332232063 -0.0238127445 H 3.8500333966 -0.9462341479 -0.0548052935 O 1.3333042630 -1.1119389775 -0.0197775524 C 3.3808767475 0.0416304270 -0.0336918333 H 5.1927388585 1.1549975934 -0.0150077057 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.749888294469 -2.040995872325 0.316508046825 H -3.765499038163 -2.011995429509 -0.616322874831 H -0.139049768576 -1.178739376283 0.046765608139 C -4.184158913236 -1.080141301394 -0.226484131881 C -1.926651826322 -0.057872586947 0.085072387145 H -3.865567255963 0.876991745377 0.494112560831 N -1.295154321675 1.100653754764 -0.002510086689 H -1.859107328068 1.938370557358 -0.083475709156 H -0.183812514252 1.142183548856 -0.022112723397 C -3.410406883580 -0.055269255855 0.145857527856 N -1.243269908613 -1.190127035364 0.107303045334 H -5.272394897237 -1.013305615665 -0.168802973812 H 3.590726483479 2.134944364226 0.012258067394 O 1.275156687181 1.149750654327 -0.017992703309 C 4.099477138997 1.167950954959 -0.011360117793 C 1.879123641864 0.033156361857 -0.023781096039 H 3.850007173826 -0.946300992319 -0.054773645073 O 1.333278040209 -1.112005821886 -0.019745903950 C 3.380850524769 0.041563582562 -0.033660184845 H 5.192712635689 1.154930748940 -0.014976057235 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:05:41 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.749888294469 -2.040995872325 0.316508046825 1.007825032230 H -3.765499038163 -2.011995429509 -0.616322874831 1.007825032230 H -0.139049768576 -1.178739376283 0.046765608139 1.007825032230 C -4.184158913236 -1.080141301394 -0.226484131881 12.000000000000 C -1.926651826322 -0.057872586947 0.085072387145 12.000000000000 H -3.865567255963 0.876991745377 0.494112560831 1.007825032230 N -1.295154321675 1.100653754764 -0.002510086689 14.003074004430 H -1.859107328068 1.938370557358 -0.083475709156 1.007825032230 H -0.183812514252 1.142183548856 -0.022112723397 1.007825032230 C -3.410406883580 -0.055269255855 0.145857527856 12.000000000000 N -1.243269908613 -1.190127035364 0.107303045334 14.003074004430 H -5.272394897237 -1.013305615665 -0.168802973812 1.007825032230 H 3.590726483479 2.134944364226 0.012258067394 1.007825032230 O 1.275156687181 1.149750654327 -0.017992703309 15.994914619570 C 4.099477138997 1.167950954959 -0.011360117793 12.000000000000 C 1.879123641864 0.033156361857 -0.023781096039 12.000000000000 H 3.850007173826 -0.946300992319 -0.054773645073 1.007825032230 O 1.333278040209 -1.112005821886 -0.019745903950 15.994914619570 C 3.380850524769 0.041563582562 -0.033660184845 12.000000000000 H 5.192712635689 1.154930748940 -0.014976057235 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15043 B = 0.01657 C = 0.01497 [cm^-1] Rotational constants: A = 4509.88551 B = 496.70687 C = 448.92968 [MHz] Nuclear repulsion = 497.654706433684964 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421814 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.516 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48656 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.3906 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0045808647E-03. Reciprocal condition number of the overlap matrix is 3.8101566636E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63057482490694 -4.94631e+02 1.68567e-05 @DF-RKS iter 1: -494.63064813329134 -7.33084e-05 2.51471e-06 DIIS @DF-RKS iter 2: -494.63064809609688 3.71945e-08 3.36955e-06 DIIS @DF-RKS iter 3: -494.63064827840577 -1.82309e-07 6.13133e-07 DIIS @DF-RKS iter 4: -494.63064828297775 -4.57197e-09 3.50566e-07 DIIS @DF-RKS iter 5: -494.63064828474722 -1.76948e-09 1.14235e-07 DIIS @DF-RKS iter 6: -494.63064828489848 -1.51260e-10 5.85089e-08 DIIS @DF-RKS iter 7: -494.63064828494720 -4.87148e-11 1.72420e-08 DIIS @DF-RKS iter 8: -494.63064828494993 -2.72848e-12 3.72917e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999563062 ; deviation = -4.369e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077693 2A -19.077070 3A -14.354272 4A -14.351861 5A -10.308030 6A -10.263643 7A -10.239831 8A -10.237216 9A -10.170286 10A -10.166040 11A -1.021612 12A -0.986383 13A -0.933763 14A -0.886913 15A -0.815452 16A -0.748802 17A -0.673516 18A -0.612318 19A -0.597897 20A -0.558989 21A -0.543705 22A -0.502309 23A -0.492558 24A -0.480081 25A -0.449710 26A -0.434740 27A -0.424202 28A -0.414225 29A -0.399866 30A -0.385784 31A -0.379625 32A -0.345973 33A -0.312516 34A -0.276469 35A -0.249889 36A -0.241848 37A -0.240794 38A -0.233337 Virtual: 39A -0.070403 40A -0.004444 41A 0.035751 42A 0.045448 43A 0.050208 44A 0.078763 45A 0.107842 46A 0.121063 47A 0.130334 48A 0.130627 49A 0.136621 50A 0.169479 51A 0.215360 52A 0.224450 53A 0.246568 54A 0.275422 55A 0.300384 56A 0.325854 57A 0.332060 58A 0.337401 59A 0.364964 60A 0.387483 61A 0.411138 62A 0.433643 63A 0.445329 64A 0.458198 65A 0.477659 66A 0.482850 67A 0.489550 68A 0.496746 69A 0.512041 70A 0.518318 71A 0.526057 72A 0.545692 73A 0.551692 74A 0.570516 75A 0.602943 76A 0.610351 77A 0.613301 78A 0.633321 79A 0.643001 80A 0.657156 81A 0.670083 82A 0.681017 83A 0.704939 84A 0.708724 85A 0.723032 86A 0.737520 87A 0.757448 88A 0.779481 89A 0.788981 90A 0.813529 91A 0.853550 92A 0.900006 93A 0.920128 94A 0.936414 95A 0.939822 96A 0.944874 97A 0.951000 98A 0.978055 99A 0.998179 100A 1.013729 101A 1.017436 102A 1.036509 103A 1.051548 104A 1.062114 105A 1.070103 106A 1.082728 107A 1.102682 108A 1.134055 109A 1.168480 110A 1.179189 111A 1.226228 112A 1.258210 113A 1.290347 114A 1.318160 115A 1.333873 116A 1.338172 117A 1.417240 118A 1.431492 119A 1.437554 120A 1.444409 121A 1.474637 122A 1.483522 123A 1.494549 124A 1.517171 125A 1.521955 126A 1.526933 127A 1.546239 128A 1.581835 129A 1.586288 130A 1.605707 131A 1.616977 132A 1.633342 133A 1.645899 134A 1.661917 135A 1.668770 136A 1.683646 137A 1.689436 138A 1.707206 139A 1.723957 140A 1.743543 141A 1.771916 142A 1.835711 143A 1.852908 144A 1.877209 145A 1.887045 146A 1.897139 147A 1.941888 148A 1.955277 149A 1.961558 150A 1.971435 151A 2.048903 152A 2.056756 153A 2.064877 154A 2.115803 155A 2.118026 156A 2.127626 157A 2.157856 158A 2.180094 159A 2.195554 160A 2.236612 161A 2.265326 162A 2.267699 163A 2.299983 164A 2.332010 165A 2.357367 166A 2.382673 167A 2.423361 168A 2.437838 169A 2.451851 170A 2.477786 171A 2.612839 172A 2.636280 173A 2.650996 174A 2.695364 175A 2.698436 176A 2.730830 177A 2.785351 178A 2.835908 179A 2.859315 180A 2.926486 181A 2.976362 182A 3.056244 183A 3.175468 184A 3.198837 185A 3.232028 186A 3.391548 187A 3.396366 188A 3.517051 189A 3.647264 190A 3.689159 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63064828494993 => Energetics <= Nuclear Repulsion Energy = 497.6547064336849644 One-Electron Energy = -1659.6681072997753290 Two-Electron Energy = 721.8284440969193838 DFT Exchange-Correlation Energy = -54.4456915157789894 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306482849498707 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 : 1.3003847 -3.9192211 -2.6188364 Dipole Y : -0.1500301 0.0530180 -0.0970121 Dipole Z : 0.1718712 -0.0856264 0.0862448 Magnitude : 2.6220514 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:06:18 2023 Module time: user time = 36.10 seconds = 0.60 minutes system time = 0.13 seconds = 0.00 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 3230.38 seconds = 53.84 minutes system time = 17.68 seconds = 0.29 minutes total time = 3260 seconds = 54.33 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:06:18 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.749888294469 -2.040995872325 0.316508046825 1.007825032230 H -3.765499038163 -2.011995429509 -0.616322874831 1.007825032230 H -0.139049768576 -1.178739376283 0.046765608139 1.007825032230 C -4.184158913236 -1.080141301394 -0.226484131881 12.000000000000 C -1.926651826322 -0.057872586947 0.085072387145 12.000000000000 H -3.865567255963 0.876991745377 0.494112560831 1.007825032230 N -1.295154321675 1.100653754764 -0.002510086689 14.003074004430 H -1.859107328068 1.938370557358 -0.083475709156 1.007825032230 H -0.183812514252 1.142183548856 -0.022112723397 1.007825032230 C -3.410406883580 -0.055269255855 0.145857527856 12.000000000000 N -1.243269908613 -1.190127035364 0.107303045334 14.003074004430 H -5.272394897237 -1.013305615665 -0.168802973812 1.007825032230 H 3.590726483479 2.134944364226 0.012258067394 1.007825032230 O 1.275156687181 1.149750654327 -0.017992703309 15.994914619570 C 4.099477138997 1.167950954959 -0.011360117793 12.000000000000 C 1.879123641864 0.033156361857 -0.023781096039 12.000000000000 H 3.850007173826 -0.946300992319 -0.054773645073 1.007825032230 O 1.333278040209 -1.112005821886 -0.019745903950 15.994914619570 C 3.380850524769 0.041563582562 -0.033660184845 12.000000000000 H 5.192712635689 1.154930748940 -0.014976057235 1.007825032230 Nuclear repulsion = 497.654706433685021 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421814 Total Blocks = 3097 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000029695004 0.000061791665 0.000004265268 2 -0.000001345572 -0.000007335750 0.000073190164 3 0.000025190936 0.000003432228 -0.000009354172 4 -0.000013418064 -0.000149345305 -0.000077972462 5 -0.000031877093 0.000000431416 0.000012588021 6 -0.000001632875 -0.000001484635 -0.000018416784 7 0.000005156380 -0.000047071472 -0.000126713717 8 -0.000120985964 0.000106409291 0.000034352892 9 0.000001180908 0.000040628304 -0.000055569803 10 0.000073432008 0.000082259362 0.000092526484 11 0.000024988198 -0.000103706197 -0.000036404043 12 0.000008826243 0.000004961075 0.000041126887 13 0.000022998789 0.000025185181 0.000082122292 14 -0.000023421885 0.000044483237 0.000006055546 15 0.000032610864 -0.000035060580 0.000036347935 16 0.000052427052 -0.000015652600 -0.000006009008 17 -0.000014485810 -0.000100304587 0.000005252856 18 -0.000039022329 -0.000060110818 -0.000021617306 19 -0.000050445158 0.000047339784 -0.000012292629 20 0.000025067114 -0.000001382977 -0.000012909267 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:06:33 2023 Module time: user time = 14.98 seconds = 0.25 minutes system time = 0.12 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3245.36 seconds = 54.09 minutes system time = 17.80 seconds = 0.30 minutes total time = 3275 seconds = 54.58 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30680963 -3.85692322 0.59811353 1.000000 1.007825 -7.11576191 -3.80212033 -1.16468144 1.000000 1.007825 -0.26276598 -2.22749459 0.08837419 6.000000 12.000000 -7.90691441 -2.04117124 -0.42799298 6.000000 12.000000 -3.64084429 -0.10936334 0.16076351 1.000000 1.007825 -7.30486343 1.65727421 0.93373742 7.000000 14.003074 -2.44748696 2.07993416 -0.00474338 1.000000 1.007825 -3.51320369 3.66298948 -0.15774623 1.000000 1.007825 -0.34735531 2.15841409 -0.04178699 6.000000 12.000000 -6.44473499 -0.10444376 0.27563078 7.000000 14.003074 -2.34943963 -2.24901415 0.20277337 1.000000 1.007825 -9.96338238 -1.91487009 -0.31899139 1.000000 1.007825 6.78548965 4.03446014 0.02316439 8.000000 15.994915 2.40969691 2.17271385 -0.03400128 6.000000 12.000000 7.74688905 2.20710743 -0.02146751 6.000000 12.000000 3.55102904 0.06265644 -0.04493976 1.000000 1.007825 7.27545914 -1.78824971 -0.10350719 8.000000 15.994915 2.51953035 -2.10138645 -0.03731435 6.000000 12.000000 6.38888156 0.07854379 -0.06360853 1.000000 1.007825 9.81280473 2.18250281 -0.02830065 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.306810 -1.749888 Y(1) = -3.856923 -2.040996 Z(1) = 0.598114 0.316508 X(2) = -7.115762 -3.765499 Y(2) = -3.802120 -2.011995 Z(2) = -1.164681 -0.616323 X(3) = -0.262766 -0.139050 Y(3) = -2.227495 -1.178739 Z(3) = 0.088374 0.046766 X(4) = -7.906914 -4.184159 Y(4) = -2.041171 -1.080141 Z(4) = -0.427993 -0.226484 X(5) = -3.640844 -1.926652 Y(5) = -0.109363 -0.057873 Z(5) = 0.160764 0.085072 X(6) = -7.304863 -3.865567 Y(6) = 1.657274 0.876992 Z(6) = 0.933737 0.494113 X(7) = -2.447487 -1.295154 Y(7) = 2.079934 1.100654 Z(7) = -0.004743 -0.002510 X(8) = -3.513204 -1.859107 Y(8) = 3.662989 1.938371 Z(8) = -0.157746 -0.083476 X(9) = -0.347355 -0.183813 Y(9) = 2.158414 1.142184 Z(9) = -0.041787 -0.022113 X(10) = -6.444735 -3.410407 Y(10) = -0.104444 -0.055269 Z(10) = 0.275631 0.145858 X(11) = -2.349440 -1.243270 Y(11) = -2.249014 -1.190127 Z(11) = 0.202773 0.107303 X(12) = -9.963382 -5.272395 Y(12) = -1.914870 -1.013306 Z(12) = -0.318991 -0.168803 X(13) = 6.785490 3.590726 Y(13) = 4.034460 2.134944 Z(13) = 0.023164 0.012258 X(14) = 2.409697 1.275157 Y(14) = 2.172714 1.149751 Z(14) = -0.034001 -0.017993 X(15) = 7.746889 4.099477 Y(15) = 2.207107 1.167951 Z(15) = -0.021468 -0.011360 X(16) = 3.551029 1.879124 Y(16) = 0.062656 0.033156 Z(16) = -0.044940 -0.023781 X(17) = 7.275459 3.850007 Y(17) = -1.788250 -0.946301 Z(17) = -0.103507 -0.054774 X(18) = 2.519530 1.333278 Y(18) = -2.101386 -1.112006 Z(18) = -0.037314 -0.019746 X(19) = 6.388882 3.380851 Y(19) = 0.078544 0.041564 Z(19) = -0.063609 -0.033660 X(20) = 9.812805 5.192713 Y(20) = 2.182503 1.154931 Z(20) = -0.028301 -0.014976 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74989 0.00024 0.00085 -1.74904 Y(1) -2.04100 -0.00051 -0.00022 -2.04122 Z(1) 0.31651 -0.00004 -0.00007 0.31644 X(2) -3.76550 0.00001 -0.00020 -3.76570 Y(2) -2.01200 0.00006 0.00097 -2.01102 Z(2) -0.61632 -0.00060 -0.00222 -0.61855 X(3) -0.13905 -0.00021 0.00054 -0.13851 Y(3) -1.17874 -0.00003 0.00059 -1.17814 Z(3) 0.04677 0.00008 0.00095 0.04772 X(4) -4.18416 0.00011 0.00002 -4.18413 Y(4) -1.08014 0.00123 0.00035 -1.07979 Z(4) -0.22648 0.00064 -0.00048 -0.22696 X(5) -1.92665 0.00026 0.00007 -1.92658 Y(5) -0.05787 -0.00000 0.00020 -0.05767 Z(5) 0.08507 -0.00010 0.00044 0.08551 X(6) -3.86557 0.00001 0.00016 -3.86541 Y(6) 0.87699 0.00001 -0.00075 0.87625 Z(6) 0.49411 0.00015 0.00171 0.49582 X(7) -1.29515 -0.00004 -0.00014 -1.29529 Y(7) 1.10065 0.00039 0.00035 1.10100 Z(7) -0.00251 0.00104 0.00104 -0.00147 X(8) -1.85911 0.00100 -0.00034 -1.85945 Y(8) 1.93837 -0.00088 -0.00004 1.93833 Z(8) -0.08348 -0.00028 -0.00131 -0.08479 X(9) -0.18381 -0.00001 -0.00016 -0.18397 Y(9) 1.14218 -0.00033 0.00049 1.14268 Z(9) -0.02211 0.00046 0.00067 -0.02144 X(10) -3.41041 -0.00060 0.00004 -3.41037 Y(10) -0.05527 -0.00068 -0.00015 -0.05542 Z(10) 0.14586 -0.00076 0.00013 0.14599 X(11) -1.24327 -0.00021 0.00036 -1.24291 Y(11) -1.19013 0.00085 0.00046 -1.18967 Z(11) 0.10730 0.00030 0.00079 0.10809 X(12) -5.27239 -0.00007 0.00000 -5.27239 Y(12) -1.01331 -0.00004 0.00011 -1.01320 Z(12) -0.16880 -0.00034 -0.00044 -0.16924 X(13) 3.59073 -0.00019 -0.00103 3.58969 Y(13) 2.13494 -0.00021 -0.00031 2.13463 Z(13) 0.01226 -0.00068 -0.00145 0.01081 X(14) 1.27516 0.00019 0.00011 1.27527 Y(14) 1.14975 -0.00037 -0.00025 1.14950 Z(14) -0.01799 -0.00005 -0.00060 -0.01859 X(15) 4.09948 -0.00027 -0.00050 4.09898 Y(15) 1.16795 0.00029 -0.00001 1.16794 Z(15) -0.01136 -0.00030 -0.00066 -0.01202 X(16) 1.87912 -0.00043 -0.00000 1.87912 Y(16) 0.03316 0.00013 -0.00024 0.03292 Z(16) -0.02378 0.00005 -0.00020 -0.02399 X(17) 3.85001 0.00012 0.00037 3.85038 Y(17) -0.94630 0.00083 0.00008 -0.94622 Z(17) -0.05477 -0.00004 0.00068 -0.05409 X(18) 1.33328 0.00032 -0.00004 1.33323 Y(18) -1.11201 0.00050 -0.00020 -1.11220 Z(18) -0.01975 0.00018 0.00049 -0.01925 X(19) 3.38085 0.00042 -0.00003 3.38082 Y(19) 0.04156 -0.00039 -0.00015 0.04141 Z(19) -0.03366 0.00010 -0.00024 -0.03390 X(20) 5.19271 -0.00021 -0.00051 5.19220 Y(20) 1.15493 0.00001 0.00010 1.15503 Z(20) -0.01498 0.00011 0.00020 -0.01478 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 57 -494.63064828 -1.30e-06 1.49e-04 * 5.25e-05 o 4.20e-03 1.17e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7490357536 -2.0412159215 0.3164355475 H -3.7657011253 -2.0110232153 -0.6185458062 H -0.1385112375 -1.1781444867 0.0477153889 C -4.1841345153 -1.0797883226 -0.2269639264 C -1.9265823081 -0.0576698329 0.0855116005 H -3.8654118687 0.8762452096 0.4958225863 N -1.2952902540 1.1010040593 -0.0014653602 H -1.8594490724 1.9383320015 -0.0847868967 H -0.1839692351 1.1426757182 -0.0214381816 C -3.4103691835 -0.0554225727 0.1459867367 N -1.2429100063 -1.1896681779 0.1080935758 H -5.2723946455 -1.0131990378 -0.1692437827 H 3.5896932890 2.1346326818 0.0108121858 O 1.2752678065 1.1495026683 -0.0185903754 C 4.0989788922 1.1679378513 -0.0120182912 C 1.8791229661 0.0329159056 -0.0239853046 H 3.8503778397 -0.9462167721 -0.0540935666 O 1.3332345156 -1.1122037866 -0.0192521878 C 3.3808218184 0.0414121652 -0.0338999934 H 5.1922027153 1.1550346682 -0.0147772369 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.749029675393 -2.041252609069 0.316361053714 H -3.765695047139 -2.011059902928 -0.618620299923 H -0.138505159272 -1.178181174311 0.047640895157 C -4.184128437089 -1.079825010148 -0.227038420154 C -1.926576229883 -0.057706520477 0.085437106726 H -3.865405790540 0.876208522029 0.495748092507 N -1.295284175786 1.100967371748 -0.001539853898 H -1.859442994239 1.938295313924 -0.084861390426 H -0.183963156935 1.142639030641 -0.021512675366 C -3.410363105287 -0.055459260245 0.145912242975 N -1.242903928118 -1.189704865449 0.108019082086 H -5.272388567276 -1.013235725351 -0.169318276414 H 3.589699367148 2.134595994260 0.010737692092 O 1.275273884675 1.149465980671 -0.018664869108 C 4.098984970389 1.167901163699 -0.012092784969 C 1.879129044289 0.032879218058 -0.024059798357 H 3.850383917910 -0.946253459658 -0.054168060319 O 1.333240593829 -1.112240474208 -0.019326681561 C 3.380827896620 0.041375477606 -0.033974487109 H 5.192208793546 1.154997980644 -0.014851730617 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:06:33 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.749029675393 -2.041252609069 0.316361053714 1.007825032230 H -3.765695047139 -2.011059902928 -0.618620299923 1.007825032230 H -0.138505159272 -1.178181174311 0.047640895157 1.007825032230 C -4.184128437089 -1.079825010148 -0.227038420154 12.000000000000 C -1.926576229883 -0.057706520477 0.085437106726 12.000000000000 H -3.865405790540 0.876208522029 0.495748092507 1.007825032230 N -1.295284175786 1.100967371748 -0.001539853898 14.003074004430 H -1.859442994239 1.938295313924 -0.084861390426 1.007825032230 H -0.183963156935 1.142639030641 -0.021512675366 1.007825032230 C -3.410363105287 -0.055459260245 0.145912242975 12.000000000000 N -1.242903928118 -1.189704865449 0.108019082086 14.003074004430 H -5.272388567276 -1.013235725351 -0.169318276414 1.007825032230 H 3.589699367148 2.134595994260 0.010737692092 1.007825032230 O 1.275273884675 1.149465980671 -0.018664869108 15.994914619570 C 4.098984970389 1.167901163699 -0.012092784969 12.000000000000 C 1.879129044289 0.032879218058 -0.024059798357 12.000000000000 H 3.850383917910 -0.946253459658 -0.054168060319 1.007825032230 O 1.333240593829 -1.112240474208 -0.019326681561 15.994914619570 C 3.380827896620 0.041375477606 -0.033974487109 12.000000000000 H 5.192208793546 1.154997980644 -0.014851730617 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15042 B = 0.01657 C = 0.01498 [cm^-1] Rotational constants: A = 4509.51161 B = 496.74843 C = 448.96938 [MHz] Nuclear repulsion = 497.670153010264187 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421820 Total Blocks = 3096 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.516 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48656 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.3850 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0041207428E-03. Reciprocal condition number of the overlap matrix is 3.8095360577E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63093234865374 -4.94631e+02 1.25629e-05 @DF-RKS iter 1: -494.63064919810290 2.83151e-04 2.55945e-06 DIIS @DF-RKS iter 2: -494.63064917963527 1.84676e-08 3.01272e-06 DIIS @DF-RKS iter 3: -494.63064931569784 -1.36063e-07 9.93903e-07 DIIS @DF-RKS iter 4: -494.63064933077521 -1.50774e-08 2.79907e-07 DIIS @DF-RKS iter 5: -494.63064933201349 -1.23828e-09 9.58106e-08 DIIS @DF-RKS iter 6: -494.63064933216577 -1.52284e-10 3.03836e-08 DIIS @DF-RKS iter 7: -494.63064933218118 -1.54046e-11 1.11074e-08 DIIS @DF-RKS iter 8: -494.63064933218300 -1.81899e-12 3.63487e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999570015 ; deviation = -4.300e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077716 2A -19.077078 3A -14.354257 4A -14.351836 5A -10.308011 6A -10.263650 7A -10.239781 8A -10.237169 9A -10.170254 10A -10.166008 11A -1.021655 12A -0.986368 13A -0.933802 14A -0.886875 15A -0.815466 16A -0.748849 17A -0.673505 18A -0.612306 19A -0.597887 20A -0.558932 21A -0.543710 22A -0.502314 23A -0.492549 24A -0.480105 25A -0.449759 26A -0.434735 27A -0.424178 28A -0.414199 29A -0.399794 30A -0.385814 31A -0.379634 32A -0.345985 33A -0.312537 34A -0.276454 35A -0.249916 36A -0.241868 37A -0.240798 38A -0.233366 Virtual: 39A -0.070345 40A -0.004424 41A 0.035785 42A 0.045391 43A 0.050256 44A 0.078820 45A 0.107837 46A 0.121026 47A 0.130281 48A 0.130636 49A 0.136646 50A 0.169487 51A 0.215399 52A 0.224463 53A 0.246592 54A 0.275450 55A 0.300396 56A 0.325832 57A 0.332049 58A 0.337427 59A 0.364965 60A 0.387501 61A 0.411156 62A 0.433650 63A 0.445326 64A 0.458239 65A 0.477701 66A 0.482883 67A 0.489539 68A 0.496788 69A 0.512035 70A 0.518348 71A 0.526097 72A 0.545737 73A 0.551759 74A 0.570525 75A 0.602946 76A 0.610329 77A 0.613320 78A 0.633343 79A 0.643053 80A 0.657238 81A 0.670074 82A 0.681036 83A 0.704843 84A 0.708632 85A 0.722957 86A 0.737580 87A 0.757528 88A 0.779474 89A 0.788978 90A 0.813463 91A 0.853557 92A 0.900077 93A 0.920138 94A 0.936419 95A 0.939811 96A 0.944903 97A 0.951053 98A 0.977928 99A 0.998266 100A 1.013755 101A 1.017519 102A 1.036530 103A 1.051699 104A 1.062231 105A 1.070152 106A 1.082668 107A 1.102700 108A 1.134123 109A 1.168620 110A 1.179153 111A 1.226244 112A 1.258150 113A 1.290362 114A 1.318105 115A 1.333969 116A 1.338117 117A 1.417295 118A 1.431671 119A 1.437645 120A 1.444356 121A 1.474548 122A 1.483322 123A 1.494705 124A 1.517301 125A 1.521997 126A 1.526928 127A 1.546345 128A 1.581880 129A 1.586400 130A 1.605834 131A 1.617024 132A 1.633437 133A 1.645955 134A 1.661927 135A 1.668742 136A 1.683823 137A 1.689306 138A 1.707338 139A 1.723996 140A 1.743411 141A 1.771981 142A 1.835757 143A 1.852932 144A 1.877273 145A 1.887125 146A 1.897223 147A 1.942036 148A 1.955204 149A 1.961685 150A 1.971463 151A 2.049433 152A 2.056813 153A 2.065020 154A 2.115347 155A 2.117962 156A 2.127660 157A 2.157814 158A 2.179994 159A 2.195686 160A 2.236859 161A 2.265539 162A 2.267654 163A 2.300007 164A 2.331949 165A 2.357639 166A 2.382560 167A 2.423283 168A 2.437792 169A 2.451898 170A 2.477855 171A 2.612799 172A 2.636259 173A 2.651227 174A 2.695656 175A 2.698488 176A 2.730826 177A 2.785212 178A 2.836127 179A 2.859365 180A 2.926367 181A 2.976380 182A 3.056439 183A 3.175536 184A 3.198902 185A 3.232022 186A 3.391625 187A 3.396383 188A 3.517112 189A 3.647545 190A 3.689276 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63064933218300 => Energetics <= Nuclear Repulsion Energy = 497.6701530102641868 One-Electron Energy = -1659.6990231426314040 Two-Electron Energy = 721.8441683653975360 DFT Exchange-Correlation Energy = -54.4459475652133236 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306493321830544 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 : 1.3014923 -3.9194703 -2.6179781 Dipole Y : -0.1507746 0.0536417 -0.0971328 Dipole Z : 0.1726954 -0.0875309 0.0851645 Magnitude : 2.6211633 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:07:09 2023 Module time: user time = 36.09 seconds = 0.60 minutes system time = 0.13 seconds = 0.00 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 3281.60 seconds = 54.69 minutes system time = 17.93 seconds = 0.30 minutes total time = 3311 seconds = 55.18 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:07:09 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.749029675393 -2.041252609069 0.316361053714 1.007825032230 H -3.765695047139 -2.011059902928 -0.618620299923 1.007825032230 H -0.138505159272 -1.178181174311 0.047640895157 1.007825032230 C -4.184128437089 -1.079825010148 -0.227038420154 12.000000000000 C -1.926576229883 -0.057706520477 0.085437106726 12.000000000000 H -3.865405790540 0.876208522029 0.495748092507 1.007825032230 N -1.295284175786 1.100967371748 -0.001539853898 14.003074004430 H -1.859442994239 1.938295313924 -0.084861390426 1.007825032230 H -0.183963156935 1.142639030641 -0.021512675366 1.007825032230 C -3.410363105287 -0.055459260245 0.145912242975 12.000000000000 N -1.242903928118 -1.189704865449 0.108019082086 14.003074004430 H -5.272388567276 -1.013235725351 -0.169318276414 1.007825032230 H 3.589699367148 2.134595994260 0.010737692092 1.007825032230 O 1.275273884675 1.149465980671 -0.018664869108 15.994914619570 C 4.098984970389 1.167901163699 -0.012092784969 12.000000000000 C 1.879129044289 0.032879218058 -0.024059798357 12.000000000000 H 3.850383917910 -0.946253459658 -0.054168060319 1.007825032230 O 1.333240593829 -1.112240474208 -0.019326681561 15.994914619570 C 3.380827896620 0.041375477606 -0.033974487109 12.000000000000 H 5.192208793546 1.154997980644 -0.014851730617 1.007825032230 Nuclear repulsion = 497.670153010264187 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421820 Total Blocks = 3096 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000032297000 -0.000084914317 0.000012089637 2 -0.000024274519 0.000004325119 0.000040638654 3 0.000032241644 0.000004534465 0.000019900988 4 0.000102251512 0.000048878239 0.000092508524 5 0.000003222934 0.000094639280 0.000008506643 6 0.000023523899 -0.000043578171 -0.000012311257 7 -0.000047160062 -0.000098644883 -0.000096985151 8 -0.000121767885 0.000080548910 -0.000002114239 9 0.000049013201 0.000072622206 -0.000032299428 10 -0.000045678672 -0.000094783897 -0.000030207306 11 0.000020929976 0.000049694630 -0.000060018890 12 0.000000184952 -0.000018583485 0.000011951995 13 0.000000506363 -0.000006436832 0.000078774881 14 0.000025234149 -0.000005992322 0.000004259383 15 -0.000058411270 -0.000119575445 0.000012729697 16 0.000017689904 -0.000013423122 -0.000005208580 17 -0.000008216279 -0.000054023647 0.000011736580 18 -0.000039092651 -0.000020738876 -0.000025476956 19 0.000032728394 0.000139214338 -0.000030349802 20 0.000015563604 -0.000037970322 0.000012594058 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:07:24 2023 Module time: user time = 14.89 seconds = 0.25 minutes system time = 0.11 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3296.49 seconds = 54.94 minutes system time = 18.04 seconds = 0.30 minutes total time = 3326 seconds = 55.43 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30518707 -3.85740838 0.59783575 1.000000 1.007825 -7.11613231 -3.80035244 -1.16902294 1.000000 1.007825 -0.26173682 -2.22643975 0.09002824 6.000000 12.000000 -7.90685682 -2.04057353 -0.42904043 6.000000 12.000000 -3.64070143 -0.10904952 0.16145273 1.000000 1.007825 -7.30455831 1.65579414 0.93682812 7.000000 14.003074 -2.44773235 2.08052681 -0.00290990 1.000000 1.007825 -3.51383801 3.66284729 -0.16036479 1.000000 1.007825 -0.34763998 2.15927483 -0.04065306 6.000000 12.000000 -6.44465226 -0.10480281 0.27573418 7.000000 14.003074 -2.34874802 -2.24821637 0.20412648 1.000000 1.007825 -9.96337042 -1.91473802 -0.31996517 1.000000 1.007825 6.78354868 4.03380182 0.02029130 8.000000 15.994915 2.40991838 2.17217589 -0.03527149 6.000000 12.000000 7.74595899 2.20701334 -0.02285205 6.000000 12.000000 3.55103925 0.06213272 -0.04546643 1.000000 1.007825 7.27617108 -1.78815988 -0.10236280 8.000000 15.994915 2.51945958 -2.10182988 -0.03652214 6.000000 12.000000 6.38883880 0.07818832 -0.06420248 1.000000 1.007825 9.81185261 2.18262986 -0.02806570 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.305187 -1.749030 Y(1) = -3.857408 -2.041253 Z(1) = 0.597836 0.316361 X(2) = -7.116132 -3.765695 Y(2) = -3.800352 -2.011060 Z(2) = -1.169023 -0.618620 X(3) = -0.261737 -0.138505 Y(3) = -2.226440 -1.178181 Z(3) = 0.090028 0.047641 X(4) = -7.906857 -4.184128 Y(4) = -2.040574 -1.079825 Z(4) = -0.429040 -0.227038 X(5) = -3.640701 -1.926576 Y(5) = -0.109050 -0.057707 Z(5) = 0.161453 0.085437 X(6) = -7.304558 -3.865406 Y(6) = 1.655794 0.876209 Z(6) = 0.936828 0.495748 X(7) = -2.447732 -1.295284 Y(7) = 2.080527 1.100967 Z(7) = -0.002910 -0.001540 X(8) = -3.513838 -1.859443 Y(8) = 3.662847 1.938295 Z(8) = -0.160365 -0.084861 X(9) = -0.347640 -0.183963 Y(9) = 2.159275 1.142639 Z(9) = -0.040653 -0.021513 X(10) = -6.444652 -3.410363 Y(10) = -0.104803 -0.055459 Z(10) = 0.275734 0.145912 X(11) = -2.348748 -1.242904 Y(11) = -2.248216 -1.189705 Z(11) = 0.204126 0.108019 X(12) = -9.963370 -5.272389 Y(12) = -1.914738 -1.013236 Z(12) = -0.319965 -0.169318 X(13) = 6.783549 3.589699 Y(13) = 4.033802 2.134596 Z(13) = 0.020291 0.010738 X(14) = 2.409918 1.275274 Y(14) = 2.172176 1.149466 Z(14) = -0.035271 -0.018665 X(15) = 7.745959 4.098985 Y(15) = 2.207013 1.167901 Z(15) = -0.022852 -0.012093 X(16) = 3.551039 1.879129 Y(16) = 0.062133 0.032879 Z(16) = -0.045466 -0.024060 X(17) = 7.276171 3.850384 Y(17) = -1.788160 -0.946253 Z(17) = -0.102363 -0.054168 X(18) = 2.519460 1.333241 Y(18) = -2.101830 -1.112240 Z(18) = -0.036522 -0.019327 X(19) = 6.388839 3.380828 Y(19) = 0.078188 0.041375 Z(19) = -0.064202 -0.033974 X(20) = 9.811853 5.192209 Y(20) = 2.182630 1.154998 Z(20) = -0.028066 -0.014852 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74903 0.00027 0.00045 -1.74858 Y(1) -2.04125 0.00070 0.00023 -2.04103 Z(1) 0.31636 -0.00010 0.00063 0.31699 X(2) -3.76570 0.00020 0.00057 -3.76513 Y(2) -2.01106 -0.00004 0.00115 -2.00991 Z(2) -0.61862 -0.00033 -0.00292 -0.62154 X(3) -0.13851 -0.00027 0.00002 -0.13848 Y(3) -1.17818 -0.00004 0.00042 -1.17776 Z(3) 0.04764 -0.00016 0.00069 0.04833 X(4) -4.18413 -0.00084 0.00010 -4.18403 Y(4) -1.07983 -0.00040 0.00031 -1.07952 Z(4) -0.22704 -0.00076 -0.00137 -0.22841 X(5) -1.92658 -0.00003 -0.00013 -1.92670 Y(5) -0.05771 -0.00078 0.00023 -0.05748 Z(5) 0.08544 -0.00007 0.00066 0.08610 X(6) -3.86541 -0.00019 -0.00035 -3.86576 Y(6) 0.87621 0.00036 -0.00066 0.87555 Z(6) 0.49575 0.00010 0.00225 0.49800 X(7) -1.29528 0.00039 -0.00000 -1.29529 Y(7) 1.10097 0.00081 0.00019 1.10116 Z(7) -0.00154 0.00080 0.00111 -0.00043 X(8) -1.85944 0.00100 0.00037 -1.85907 Y(8) 1.93830 -0.00066 0.00006 1.93835 Z(8) -0.08486 0.00002 -0.00133 -0.08619 X(9) -0.18396 -0.00040 -0.00016 -0.18412 Y(9) 1.14264 -0.00060 -0.00012 1.14252 Z(9) -0.02151 0.00027 0.00047 -0.02104 X(10) -3.41036 0.00038 -0.00021 -3.41057 Y(10) -0.05546 0.00078 0.00001 -0.05545 Z(10) 0.14591 0.00025 0.00045 0.14636 X(11) -1.24290 -0.00017 0.00007 -1.24283 Y(11) -1.18970 -0.00041 0.00044 -1.18927 Z(11) 0.10802 0.00049 0.00108 0.10910 X(12) -5.27239 -0.00000 0.00006 -5.27233 Y(12) -1.01324 0.00015 -0.00043 -1.01366 Z(12) -0.16932 -0.00010 -0.00058 -0.16990 X(13) 3.58970 -0.00000 -0.00080 3.58890 Y(13) 2.13460 0.00005 -0.00025 2.13435 Z(13) 0.01074 -0.00065 -0.00168 0.00906 X(14) 1.27527 -0.00021 -0.00002 1.27525 Y(14) 1.14947 0.00005 -0.00033 1.14914 Z(14) -0.01866 -0.00004 -0.00083 -0.01950 X(15) 4.09898 0.00048 -0.00035 4.09864 Y(15) 1.16790 0.00099 0.00007 1.16798 Z(15) -0.01209 -0.00010 -0.00053 -0.01263 X(16) 1.87913 -0.00015 0.00005 1.87918 Y(16) 0.03288 0.00011 -0.00025 0.03263 Z(16) -0.02406 0.00004 -0.00029 -0.02435 X(17) 3.85038 0.00007 0.00054 3.85092 Y(17) -0.94625 0.00045 0.00010 -0.94615 Z(17) -0.05417 -0.00010 0.00033 -0.05384 X(18) 1.33324 0.00032 0.00015 1.33339 Y(18) -1.11224 0.00017 -0.00026 -1.11250 Z(18) -0.01933 0.00021 0.00050 -0.01882 X(19) 3.38083 -0.00027 0.00007 3.38090 Y(19) 0.04138 -0.00115 -0.00020 0.04117 Z(19) -0.03397 0.00025 -0.00021 -0.03418 X(20) 5.19221 -0.00013 -0.00037 5.19184 Y(20) 1.15500 0.00031 0.00033 1.15532 Z(20) -0.01485 -0.00010 0.00016 -0.01469 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 58 -494.63064933 -1.05e-06 1.39e-04 * 5.32e-05 o 5.52e-03 1.36e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7485803975 -2.0410252597 0.3169887025 H -3.7651256800 -2.0099072826 -0.6215403558 H -0.1384839860 -1.1777584925 0.0483311539 C -4.1840286011 -1.0795191008 -0.2284072738 C -1.9267042080 -0.0574801305 0.0861010498 H -3.8657551478 0.8755534874 0.4979997917 N -1.2952853699 1.1011554971 -0.0004279039 H -1.8590727588 1.9383538119 -0.0861890882 H -0.1841206619 1.1425152690 -0.0210413802 C -3.4105737284 -0.0554452845 0.1463581975 N -1.2428327717 -1.1892672804 0.1091030442 H -5.2723287850 -1.0136620983 -0.1698986221 H 3.5889010742 2.1343457214 0.0090577492 O 1.2752517496 1.1491369111 -0.0194965757 C 4.0986359289 1.1679752124 -0.0126264425 C 1.8791793846 0.0326302647 -0.0243457381 H 3.8509239022 -0.9461514471 -0.0538366690 O 1.3333909475 -1.1124958346 -0.0188227247 C 3.3808997821 0.0411714438 -0.0341799538 H 5.1918392203 1.1553245350 -0.0146885843 Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.748564780823 -2.041041186590 0.316931613203 H -3.765110063371 -2.009923209526 -0.621597445024 H -0.138468369387 -1.177774419430 0.048274064694 C -4.184012984460 -1.079535027691 -0.228464363103 C -1.926688591381 -0.057496057382 0.086043960531 H -3.865739531146 0.875537560515 0.497942702400 N -1.295269753218 1.101139570156 -0.000484993120 H -1.859057142134 1.938337885001 -0.086246177435 H -0.184105045241 1.142499342089 -0.021098469482 C -3.410558111713 -0.055461211404 0.146301108293 N -1.242817155071 -1.189283207305 0.109045954983 H -5.272313168331 -1.013678025258 -0.169955711317 H 3.588916690904 2.134329794496 0.009000659941 O 1.275267366246 1.149120984229 -0.019553664991 C 4.098651545574 1.167959285513 -0.012683531705 C 1.879195001267 0.032614337738 -0.024402827398 H 3.850939518904 -0.946167374039 -0.053893758251 O 1.333406564153 -1.112511761518 -0.018879813976 C 3.380915398774 0.041155516854 -0.034237043101 H 5.191854836909 1.155308608104 -0.014745673584 Scratch directory: /tmp/ gradient() will perform analytic gradient computation. *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:07:25 2023 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 1 Threads, 66757 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.748564780823 -2.041041186590 0.316931613203 1.007825032230 H -3.765110063371 -2.009923209526 -0.621597445024 1.007825032230 H -0.138468369387 -1.177774419430 0.048274064694 1.007825032230 C -4.184012984460 -1.079535027691 -0.228464363103 12.000000000000 C -1.926688591381 -0.057496057382 0.086043960531 12.000000000000 H -3.865739531146 0.875537560515 0.497942702400 1.007825032230 N -1.295269753218 1.101139570156 -0.000484993120 14.003074004430 H -1.859057142134 1.938337885001 -0.086246177435 1.007825032230 H -0.184105045241 1.142499342089 -0.021098469482 1.007825032230 C -3.410558111713 -0.055461211404 0.146301108293 12.000000000000 N -1.242817155071 -1.189283207305 0.109045954983 14.003074004430 H -5.272313168331 -1.013678025258 -0.169955711317 1.007825032230 H 3.588916690904 2.134329794496 0.009000659941 1.007825032230 O 1.275267366246 1.149120984229 -0.019553664991 15.994914619570 C 4.098651545574 1.167959285513 -0.012683531705 12.000000000000 C 1.879195001267 0.032614337738 -0.024402827398 12.000000000000 H 3.850939518904 -0.946167374039 -0.053893758251 1.007825032230 O 1.333406564153 -1.112511761518 -0.018879813976 15.994914619570 C 3.380915398774 0.041155516854 -0.034237043101 12.000000000000 H 5.191854836909 1.155308608104 -0.014745673584 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.15040 B = 0.01657 C = 0.01498 [cm^-1] Rotational constants: A = 4508.86530 B = 496.75828 C = 448.98799 [MHz] Nuclear repulsion = 497.673631548441449 Charge = 0 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. 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: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421824 Total Blocks = 3091 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 => Loading Basis Set <= Name: (CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 51 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 4-5, 10, 15-16, 19 entry C line 121 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 7, 11 entry N line 171 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs atoms 14, 18 entry O line 221 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-3, 6, 8-9, 12-13, 17, 20 entry H line 22 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 4-5, 10, 15-16, 19 entry C line 138 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 7, 11 entry N line 168 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs atoms 14, 18 entry O line 198 file /storage/praha1/home/mmithun/miniconda3/share/psi4/basis/cc-pvdz.gbs Reading orbitals from file /tmp/psi.default.224938.180.npy, no projection. ==> Integral Setup <== DFHelper Memory: AOs need 0.219 GiB; user supplied 47.516 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 48656 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 17.3906 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 Spherical Harmonics?: true Max angular momentum: 3 Cached 100.0% of DFT collocation blocks in 1.378 [GiB]. Minimum eigenvalue in the overlap matrix is 2.0054367088E-03. Reciprocal condition number of the overlap matrix is 3.8121319721E-04. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Orbitals guess was supplied from a previous computation. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 190 190 38 38 38 0 ------------------------------------------------------- Total 190 190 38 38 38 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -494.63080026378879 -4.94631e+02 1.51605e-05 @DF-RKS iter 1: -494.63065009646016 1.50167e-04 2.34857e-06 DIIS @DF-RKS iter 2: -494.63065015366874 -5.72086e-08 1.98601e-06 DIIS @DF-RKS iter 3: -494.63065020411199 -5.04432e-08 9.54084e-07 DIIS @DF-RKS iter 4: -494.63065021654359 -1.24316e-08 2.98521e-07 DIIS @DF-RKS iter 5: -494.63065021764180 -1.09821e-09 1.28748e-07 DIIS @DF-RKS iter 6: -494.63065021787963 -2.37833e-10 3.55689e-08 DIIS @DF-RKS iter 7: -494.63065021789816 -1.85310e-11 1.39862e-08 DIIS @DF-RKS iter 8: -494.63065021790044 -2.27374e-12 4.15401e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999569493 ; deviation = -4.305e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.077688 2A -19.077045 3A -14.354240 4A -14.351858 5A -10.308031 6A -10.263619 7A -10.239812 8A -10.237197 9A -10.170212 10A -10.165976 11A -1.021650 12A -0.986406 13A -0.933787 14A -0.886896 15A -0.815454 16A -0.748838 17A -0.673520 18A -0.612350 19A -0.597852 20A -0.558924 21A -0.543728 22A -0.502322 23A -0.492584 24A -0.480108 25A -0.449790 26A -0.434747 27A -0.424156 28A -0.414147 29A -0.399798 30A -0.385800 31A -0.379610 32A -0.345996 33A -0.312551 34A -0.276473 35A -0.249895 36A -0.241848 37A -0.240773 38A -0.233343 Virtual: 39A -0.070349 40A -0.004391 41A 0.035816 42A 0.045263 43A 0.050309 44A 0.078842 45A 0.107853 46A 0.120944 47A 0.130214 48A 0.130658 49A 0.136696 50A 0.169506 51A 0.215393 52A 0.224471 53A 0.246577 54A 0.275406 55A 0.300409 56A 0.325744 57A 0.332050 58A 0.337414 59A 0.364966 60A 0.387552 61A 0.411158 62A 0.433657 63A 0.445371 64A 0.458235 65A 0.477705 66A 0.482954 67A 0.489564 68A 0.496785 69A 0.512036 70A 0.518345 71A 0.526056 72A 0.545790 73A 0.551800 74A 0.570509 75A 0.602981 76A 0.610312 77A 0.613335 78A 0.633393 79A 0.643096 80A 0.657282 81A 0.670041 82A 0.681052 83A 0.704682 84A 0.708460 85A 0.722889 86A 0.737636 87A 0.757584 88A 0.779463 89A 0.788980 90A 0.813322 91A 0.853509 92A 0.900018 93A 0.920246 94A 0.936417 95A 0.939845 96A 0.944813 97A 0.951080 98A 0.977891 99A 0.998136 100A 1.013724 101A 1.017570 102A 1.036547 103A 1.051842 104A 1.062274 105A 1.070195 106A 1.082712 107A 1.102690 108A 1.134145 109A 1.168792 110A 1.179104 111A 1.226234 112A 1.258150 113A 1.290404 114A 1.317816 115A 1.334074 116A 1.338111 117A 1.417196 118A 1.431737 119A 1.437606 120A 1.444188 121A 1.474434 122A 1.483247 123A 1.494740 124A 1.517423 125A 1.522034 126A 1.526912 127A 1.546408 128A 1.581860 129A 1.586283 130A 1.606011 131A 1.616952 132A 1.633507 133A 1.646075 134A 1.661923 135A 1.668737 136A 1.683893 137A 1.689123 138A 1.707479 139A 1.724058 140A 1.743361 141A 1.771991 142A 1.835759 143A 1.852879 144A 1.877307 145A 1.887138 146A 1.897180 147A 1.942062 148A 1.955136 149A 1.961708 150A 1.971434 151A 2.049946 152A 2.056810 153A 2.065134 154A 2.114938 155A 2.118011 156A 2.127590 157A 2.157825 158A 2.179943 159A 2.195859 160A 2.236706 161A 2.265795 162A 2.267732 163A 2.299911 164A 2.332023 165A 2.357793 166A 2.382461 167A 2.423182 168A 2.437760 169A 2.451915 170A 2.477824 171A 2.612843 172A 2.636262 173A 2.651293 174A 2.695898 175A 2.698524 176A 2.730826 177A 2.785077 178A 2.836027 179A 2.859300 180A 2.926383 181A 2.976448 182A 3.056509 183A 3.175668 184A 3.198985 185A 3.231920 186A 3.391747 187A 3.396373 188A 3.517202 189A 3.647392 190A 3.689319 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -494.63065021790044 => Energetics <= Nuclear Repulsion Energy = 497.6736315484414490 One-Electron Energy = -1659.7060941561276195 Two-Electron Energy = 721.8478793586666598 DFT Exchange-Correlation Energy = -54.4460669688807641 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -494.6306502179003814 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 : 1.3002198 -3.9190093 -2.6187895 Dipole Y : -0.1515648 0.0542698 -0.0972949 Dipole Z : 0.1741062 -0.0899235 0.0841827 Magnitude : 2.6219481 ------------------------------------------------------------------------------------ *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:08:01 2023 Module time: user time = 36.07 seconds = 0.60 minutes system time = 0.14 seconds = 0.00 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 3332.72 seconds = 55.55 minutes system time = 18.18 seconds = 0.30 minutes total time = 3363 seconds = 56.05 minutes *** tstart() called on luna67.fzu.cz *** at Mon Apr 17 16:08:01 2023 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H -1.748564780823 -2.041041186590 0.316931613203 1.007825032230 H -3.765110063371 -2.009923209526 -0.621597445024 1.007825032230 H -0.138468369387 -1.177774419430 0.048274064694 1.007825032230 C -4.184012984460 -1.079535027691 -0.228464363103 12.000000000000 C -1.926688591381 -0.057496057382 0.086043960531 12.000000000000 H -3.865739531146 0.875537560515 0.497942702400 1.007825032230 N -1.295269753218 1.101139570156 -0.000484993120 14.003074004430 H -1.859057142134 1.938337885001 -0.086246177435 1.007825032230 H -0.184105045241 1.142499342089 -0.021098469482 1.007825032230 C -3.410558111713 -0.055461211404 0.146301108293 12.000000000000 N -1.242817155071 -1.189283207305 0.109045954983 14.003074004430 H -5.272313168331 -1.013678025258 -0.169955711317 1.007825032230 H 3.588916690904 2.134329794496 0.009000659941 1.007825032230 O 1.275267366246 1.149120984229 -0.019553664991 15.994914619570 C 4.098651545574 1.167959285513 -0.012683531705 12.000000000000 C 1.879195001267 0.032614337738 -0.024402827398 12.000000000000 H 3.850939518904 -0.946167374039 -0.053893758251 1.007825032230 O 1.333406564153 -1.112511761518 -0.018879813976 15.994914619570 C 3.380915398774 0.041155516854 -0.034237043101 12.000000000000 H 5.191854836909 1.155308608104 -0.014745673584 1.007825032230 Nuclear repulsion = 497.673631548441449 ==> Basis Set <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 90 Number of basis functions: 190 Number of Cartesian functions: 200 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: 1 Integrals threads: 1 Memory [MiB]: 50067 Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (CC-PVDZ AUX) Blend: CC-PVDZ-JKFIT Number of shells: 330 Number of basis functions: 930 Number of Cartesian functions: 1060 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 <= B3LYP Hyb-GGA Exchange-Correlation Functional P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (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 = 421824 Total Blocks = 3091 Max Points = 256 Max Functions = 166 Weights Tolerance = 1.00E-15 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000039218974 -0.000020941443 -0.000020202232 2 -0.000015378081 -0.000006620702 0.000042187510 3 0.000005906112 0.000009556103 0.000010998778 4 0.000053047690 -0.000029165715 0.000009161010 5 0.000030807818 0.000056765939 -0.000004471114 6 0.000011915810 -0.000000064818 0.000008952599 7 -0.000049890966 -0.000058584289 -0.000066264324 8 -0.000053273502 0.000002209528 -0.000028660668 9 0.000023796452 0.000066791336 -0.000022192035 10 -0.000023147863 -0.000033080103 -0.000001419378 11 -0.000032776599 0.000062589867 -0.000022824709 12 -0.000024285585 -0.000025638619 0.000047814699 13 0.000014012823 -0.000072335269 0.000048568213 14 0.000016298680 -0.000038470892 0.000007722002 15 -0.000083450481 -0.000042291769 0.000030146459 16 -0.000030787321 0.000021315816 -0.000010082141 17 0.000000627344 0.000008069726 -0.000006146697 18 0.000012510703 0.000021536316 -0.000013245299 19 0.000053649525 0.000031980842 -0.000029972847 20 -0.000001873765 -0.000057655866 0.000031050012 *** tstop() called on luna67.fzu.cz at Mon Apr 17 16:08:16 2023 Module time: user time = 14.95 seconds = 0.25 minutes system time = 0.10 seconds = 0.00 minutes total time = 15 seconds = 0.25 minutes Total time: user time = 3347.67 seconds = 55.79 minutes system time = 18.28 seconds = 0.30 minutes total time = 3378 seconds = 56.30 minutes ----------------------------------------- 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 1.000000 1.007825 -3.30430855 -3.85700885 0.59891395 1.000000 1.007825 -7.11502685 -3.79820440 -1.17464893 1.000000 1.007825 -0.26166730 -2.22567109 0.09122476 6.000000 12.000000 -7.90663865 -2.04002555 -0.43173508 6.000000 12.000000 -3.64091377 -0.10865180 0.16259952 1.000000 1.007825 -7.30518899 1.65452620 0.94097533 7.000000 14.003074 -2.44770509 2.08085221 -0.00091650 1.000000 1.007825 -3.51310885 3.66292774 -0.16298165 1.000000 1.007825 -0.34790811 2.15901086 -0.03987033 6.000000 12.000000 -6.44502077 -0.10480650 0.27646903 7.000000 14.003074 -2.34858405 -2.24741955 0.20606699 1.000000 1.007825 -9.96322794 -1.91557385 -0.32116975 1.000000 1.007825 6.78206963 4.03329877 0.01700878 8.000000 15.994915 2.40990606 2.17152395 -0.03695107 6.000000 12.000000 7.74532890 2.20712318 -0.02396840 6.000000 12.000000 3.55116389 0.06163217 -0.04611466 1.000000 1.007825 7.27722102 -1.78799721 -0.10184444 8.000000 15.994915 2.51977322 -2.10234254 -0.03567768 6.000000 12.000000 6.38900416 0.07777266 -0.06469863 1.000000 1.007825 9.81118372 2.18321686 -0.02786528 - Coordinate - - BOHR/RAD - - ANG/DEG - X(1) = -3.304309 -1.748565 Y(1) = -3.857009 -2.041041 Z(1) = 0.598914 0.316932 X(2) = -7.115027 -3.765110 Y(2) = -3.798204 -2.009923 Z(2) = -1.174649 -0.621597 X(3) = -0.261667 -0.138468 Y(3) = -2.225671 -1.177774 Z(3) = 0.091225 0.048274 X(4) = -7.906639 -4.184013 Y(4) = -2.040026 -1.079535 Z(4) = -0.431735 -0.228464 X(5) = -3.640914 -1.926689 Y(5) = -0.108652 -0.057496 Z(5) = 0.162600 0.086044 X(6) = -7.305189 -3.865740 Y(6) = 1.654526 0.875538 Z(6) = 0.940975 0.497943 X(7) = -2.447705 -1.295270 Y(7) = 2.080852 1.101140 Z(7) = -0.000917 -0.000485 X(8) = -3.513109 -1.859057 Y(8) = 3.662928 1.938338 Z(8) = -0.162982 -0.086246 X(9) = -0.347908 -0.184105 Y(9) = 2.159011 1.142499 Z(9) = -0.039870 -0.021098 X(10) = -6.445021 -3.410558 Y(10) = -0.104807 -0.055461 Z(10) = 0.276469 0.146301 X(11) = -2.348584 -1.242817 Y(11) = -2.247420 -1.189283 Z(11) = 0.206067 0.109046 X(12) = -9.963228 -5.272313 Y(12) = -1.915574 -1.013678 Z(12) = -0.321170 -0.169956 X(13) = 6.782070 3.588917 Y(13) = 4.033299 2.134330 Z(13) = 0.017009 0.009001 X(14) = 2.409906 1.275267 Y(14) = 2.171524 1.149121 Z(14) = -0.036951 -0.019554 X(15) = 7.745329 4.098652 Y(15) = 2.207123 1.167959 Z(15) = -0.023968 -0.012684 X(16) = 3.551164 1.879195 Y(16) = 0.061632 0.032614 Z(16) = -0.046115 -0.024403 X(17) = 7.277221 3.850940 Y(17) = -1.787997 -0.946167 Z(17) = -0.101844 -0.053894 X(18) = 2.519773 1.333407 Y(18) = -2.102343 -1.112512 Z(18) = -0.035678 -0.018880 X(19) = 6.389004 3.380915 Y(19) = 0.077773 0.041156 Z(19) = -0.064699 -0.034237 X(20) = 9.811184 5.191855 Y(20) = 2.183217 1.155309 Z(20) = -0.027865 -0.014746 --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- ------------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ X(1) -1.74856 -0.00032 -0.00015 -1.74872 Y(1) -2.04104 0.00017 0.00000 -2.04104 Z(1) 0.31693 0.00017 0.00060 0.31753 X(2) -3.76511 0.00013 0.00010 -3.76501 Y(2) -2.00992 0.00005 0.00107 -2.00885 Z(2) -0.62160 -0.00035 -0.00223 -0.62382 X(3) -0.13847 -0.00005 -0.00038 -0.13885 Y(3) -1.17777 -0.00008 -0.00016 -1.17793 Z(3) 0.04827 -0.00009 0.00053 0.04881 X(4) -4.18401 -0.00044 -0.00012 -4.18413 Y(4) -1.07954 0.00024 0.00055 -1.07899 Z(4) -0.22846 -0.00008 -0.00118 -0.22964 X(5) -1.92669 -0.00025 -0.00006 -1.92675 Y(5) -0.05750 -0.00047 0.00002 -0.05748 Z(5) 0.08604 0.00004 0.00057 0.08662 X(6) -3.86574 -0.00010 -0.00026 -3.86600 Y(6) 0.87554 0.00000 -0.00028 0.87526 Z(6) 0.49794 -0.00007 0.00090 0.49885 X(7) -1.29527 0.00041 0.00048 -1.29479 Y(7) 1.10114 0.00048 -0.00023 1.10091 Z(7) -0.00048 0.00055 0.00175 0.00127 X(8) -1.85906 0.00044 0.00123 -1.85782 Y(8) 1.93834 -0.00002 -0.00012 1.93822 Z(8) -0.08625 0.00024 -0.00117 -0.08742 X(9) -0.18411 -0.00020 0.00063 -0.18348 Y(9) 1.14250 -0.00055 -0.00097 1.14153 Z(9) -0.02110 0.00018 0.00109 -0.02001 X(10) -3.41056 0.00019 -0.00014 -3.41069 Y(10) -0.05546 0.00027 0.00021 -0.05525 Z(10) 0.14630 0.00001 -0.00010 0.14620 X(11) -1.24282 0.00027 -0.00015 -1.24297 Y(11) -1.18928 -0.00052 -0.00004 -1.18933 Z(11) 0.10905 0.00019 0.00091 0.10996 X(12) -5.27231 0.00020 -0.00007 -5.27239 Y(12) -1.01368 0.00021 0.00027 -1.01341 Z(12) -0.16996 -0.00039 -0.00097 -0.17093 X(13) 3.58892 -0.00012 -0.00083 3.58809 Y(13) 2.13433 0.00060 0.00026 2.13459 Z(13) 0.00900 -0.00040 -0.00166 0.00734 X(14) 1.27527 -0.00013 -0.00002 1.27525 Y(14) 1.14912 0.00032 -0.00036 1.14876 Z(14) -0.01955 -0.00006 -0.00052 -0.02007 X(15) 4.09865 0.00069 -0.00031 4.09834 Y(15) 1.16796 0.00035 0.00053 1.16849 Z(15) -0.01268 -0.00025 -0.00075 -0.01344 X(16) 1.87920 0.00025 0.00014 1.87933 Y(16) 0.03261 -0.00018 -0.00031 0.03230 Z(16) -0.02440 0.00008 -0.00027 -0.02467 X(17) 3.85094 -0.00001 0.00052 3.85146 Y(17) -0.94617 -0.00007 0.00045 -0.94571 Z(17) -0.05389 0.00005 -0.00023 -0.05412 X(18) 1.33341 -0.00010 0.00023 1.33363 Y(18) -1.11251 -0.00018 -0.00030 -1.11282 Z(18) -0.01888 0.00011 0.00027 -0.01861 X(19) 3.38092 -0.00044 0.00015 3.38107 Y(19) 0.04116 -0.00026 0.00018 0.04134 Z(19) -0.03424 0.00025 -0.00034 -0.03458 X(20) 5.19185 0.00002 -0.00031 5.19154 Y(20) 1.15531 0.00048 0.00106 1.15636 Z(20) -0.01475 -0.00026 -0.00007 -0.01482 ------------------------------------------------------------------------------- ==> 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 ---------------------------------------------------------------------------------------------- 59 -494.63065022 -8.86e-07 * 8.35e-05 * 3.51e-05 o 4.21e-03 1.29e-03 o ~ ---------------------------------------------------------------------------------------------- Next Geometry in Ang Fragment 1 (Ang) H -1.7487156297 -2.0410408668 0.3175326941 H -3.7650072295 -2.0088548212 -0.6238235958 H -0.1388497243 -1.1779307934 0.0488061574 C -4.1841324015 -1.0789874451 -0.2296431867 C -1.9267488103 -0.0574775155 0.0866176008 H -3.8660000346 0.8752578263 0.4988468832 N -1.2947947456 1.1009082816 0.0012662510 H -1.8578236241 1.9382187365 -0.0874181268 H -0.1834789507 1.1415324992 -0.0200062606 C -3.4106936770 -0.0552488295 0.1462036224 N -1.2429654103 -1.1893275400 0.1099568873 H -5.2723871383 -1.0134068860 -0.1709266768 H 3.5880851259 2.1345876168 0.0073381554 O 1.2752457431 1.1487643811 -0.0200687458 C 4.0983370654 1.1684903553 -0.0134362407 C 1.8793326145 0.0323003530 -0.0246706472 H 3.8514642628 -0.9457141010 -0.0541187824 O 1.3336344995 -1.1128150570 -0.0186082081 C 3.3810651319 0.0413359595 -0.0345783033 H 5.1915445085 1.1563647802 -0.0148150077 Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: H -1.748564780823 -2.041041186590 0.316931613203 H -3.765110063371 -2.009923209526 -0.621597445024 H -0.138468369387 -1.177774419430 0.048274064694 C -4.184012984460 -1.079535027691 -0.228464363103 C -1.926688591381 -0.057496057382 0.086043960531 H -3.865739531146 0.875537560515 0.497942702400 N -1.295269753218 1.101139570156 -0.000484993120 H -1.859057142134 1.938337885001 -0.086246177435 H -0.184105045241 1.142499342089 -0.021098469482 C -3.410558111713 -0.055461211404 0.146301108293 N -1.242817155071 -1.189283207305 0.109045954983 H -5.272313168331 -1.013678025258 -0.169955711317 H 3.588916690904 2.134329794496 0.009000659941 O 1.275267366246 1.149120984229 -0.019553664991 C 4.098651545574 1.167959285513 -0.012683531705 C 1.879195001267 0.032614337738 -0.024402827398 H 3.850939518904 -0.946167374039 -0.053893758251 O 1.333406564153 -1.112511761518 -0.018879813976 C 3.380915398774 0.041155516854 -0.034237043101 H 5.191854836909 1.155308608104 -0.014745673584 Psi4 stopped on: Monday, 17 April 2023 04:08PM Psi4 wall time for execution: 0:56:19.44 *** Psi4 exiting successfully. Buy a developer a beer!