----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3a1.dev4 Git: Rev {master} 6de9c81 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw ----------------------------------------------------------------------- Psi4 started on: Monday, 09 July 2018 01:58AM Process ID: 5739 Host: DESKTOP-586HRK8 PSIDATADIR: /home/lis1331/psi4/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 1500 mb basis mybas { assign 6-31+G** assign Fe lanl2dz } set { basis mybas reference uhf maxiter 200 print_trajectory_xyz_file True molden_write True writer_file_label FeEN } molecule { 0 1 Fe -1.79147 1.68548 -0.38498 N -2.25383 -0.11541 0.21469 C -1.01403 -0.80020 -0.17755 C 0.22913 0.10259 0.07070 H -1.06523 -1.03231 -1.26232 H -0.91853 -1.75728 0.37965 N 0.10786 1.35752 -0.67804 H 1.16097 -0.42121 -0.23019 H 0.28093 0.32462 1.15939 H 0.70443 2.09295 -0.23479 H -2.28412 -0.07537 1.25930 } optimize('m06-L') -------------------------------------------------------------------------- Memory set to 1.397 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 01:58:46 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.547366708677 0.786930786161 -0.137366858153 55.934937475000 N -1.009726708677 -1.013959213839 0.462303141847 14.003074004780 C 0.230073291323 -1.698749213839 0.070063141847 12.000000000000 C 1.473233291323 -0.795959213839 0.318313141847 12.000000000000 H 0.178873291323 -1.930859213839 -1.014706858153 1.007825032070 H 0.325573291323 -2.655829213839 0.627263141847 1.007825032070 N 1.351963291323 0.458970786161 -0.430426858153 14.003074004780 H 2.405073291323 -1.319759213839 0.017423141847 1.007825032070 H 1.525033291323 -0.573929213839 1.407003141847 1.007825032070 H 1.948533291323 1.194400786161 0.012823141847 1.007825032070 H -1.040016708677 -0.973919213839 1.506913141847 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.18351 B = 0.12403 C = 0.07963 [cm^-1] Rotational constants: A = 5501.61605 B = 3718.32840 C = 2387.21433 [MHz] Nuclear repulsion = 232.531396774080719 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is GWH. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1938 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.6570464469E-04. Using Symmetric Orthogonalization. SCF Guess: Generalized Wolfsberg-Helmholtz. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 1: -306.78218133439293 -3.06782e+02 7.65868e-02 @DF-UKS iter 2: -300.43229517376864 6.34989e+00 5.48131e-02 DIIS @DF-UKS iter 3: -288.39861581226535 1.20337e+01 7.91539e-02 DIIS @DF-UKS iter 4: -305.27868821726327 -1.68801e+01 3.40828e-02 DIIS @DF-UKS iter 5: -311.73364986527014 -6.45496e+00 1.49447e-02 DIIS @DF-UKS iter 6: -309.70816387293650 2.02549e+00 3.69856e-02 DIIS @DF-UKS iter 7: -310.75210829433297 -1.04394e+00 3.16000e-02 DIIS @DF-UKS iter 8: -310.42002562551272 3.32083e-01 3.42892e-02 DIIS @DF-UKS iter 9: -310.43571736442328 -1.56917e-02 3.44341e-02 DIIS @DF-UKS iter 10: -311.40725099260789 -9.71534e-01 1.96534e-02 DIIS @DF-UKS iter 11: -312.50756515960330 -1.10031e+00 8.87058e-03 DIIS @DF-UKS iter 12: -312.08907127767122 4.18494e-01 1.74097e-02 DIIS @DF-UKS iter 13: -312.49780662853749 -4.08735e-01 6.37301e-03 DIIS @DF-UKS iter 14: -312.63331217556839 -1.35506e-01 2.67642e-03 DIIS @DF-UKS iter 15: -312.64835925880044 -1.50471e-02 3.55331e-04 DIIS @DF-UKS iter 16: -312.64844265950944 -8.34007e-05 2.61511e-04 DIIS @DF-UKS iter 17: -312.64926362524244 -8.20966e-04 1.49052e-04 DIIS @DF-UKS iter 18: -312.64952621570177 -2.62590e-04 6.88438e-05 DIIS @DF-UKS iter 19: -312.64974112386346 -2.14908e-04 4.86009e-05 DIIS @DF-UKS iter 20: -312.65000083052388 -2.59707e-04 3.57522e-05 DIIS @DF-UKS iter 21: -312.65012747079277 -1.26640e-04 6.80942e-05 DIIS @DF-UKS iter 22: -312.65015797371478 -3.05029e-05 2.33294e-05 DIIS @DF-UKS iter 23: -312.65020262690894 -4.46532e-05 4.79702e-05 DIIS @DF-UKS iter 24: -312.65021002547064 -7.39856e-06 1.31253e-05 DIIS @DF-UKS iter 25: -312.65021419864115 -4.17317e-06 4.74741e-06 DIIS @DF-UKS iter 26: -312.65021536027746 -1.16164e-06 6.75291e-06 DIIS @DF-UKS iter 27: -312.65021603315569 -6.72878e-07 2.74869e-06 DIIS @DF-UKS iter 28: -312.65021623896877 -2.05813e-07 1.90657e-06 DIIS @DF-UKS iter 29: -312.65021625857116 -1.96024e-08 1.61306e-06 DIIS @DF-UKS iter 30: -312.65021627623003 -1.76589e-08 9.02561e-07 DIIS @DF-UKS iter 31: -312.65021626567119 1.05588e-08 4.62261e-07 DIIS @DF-UKS iter 32: -312.65021626231032 3.36087e-09 3.73914e-07 DIIS @DF-UKS iter 33: -312.65021626384339 -1.53307e-09 1.39907e-07 DIIS @DF-UKS iter 34: -312.65021626422629 -3.82897e-10 5.46464e-08 DIIS @DF-UKS iter 35: -312.65021626425164 -2.53522e-11 8.82459e-08 DIIS @DF-UKS iter 36: -312.65021626409060 1.61037e-10 8.75705e-08 DIIS @DF-UKS iter 37: -312.65021626447890 -3.88297e-10 1.10946e-07 DIIS @DF-UKS iter 38: -312.65021626391064 5.68264e-10 6.13294e-08 DIIS @DF-UKS iter 39: -312.65021626387517 3.54703e-11 4.38098e-08 DIIS @DF-UKS iter 40: -312.65021626391683 -4.16662e-11 1.20209e-08 DIIS @DF-UKS iter 41: -312.65021626392166 -4.83169e-12 1.04893e-08 DIIS @DF-UKS iter 42: -312.65021626393849 -1.68257e-11 2.16554e-08 DIIS @DF-UKS iter 43: -312.65021626393002 8.46967e-12 1.16643e-08 DIIS @DF-UKS iter 44: -312.65021626392291 7.10543e-12 5.69326e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 3.420552730E-11 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.420552730E-11 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.177600 2A -14.156079 3A -10.081461 4A -10.076128 5A -3.395776 6A -2.192270 7A -2.170507 8A -2.168625 9A -0.831872 10A -0.786897 11A -0.635138 12A -0.535095 13A -0.440132 14A -0.402923 15A -0.387103 16A -0.349110 17A -0.322252 18A -0.287326 19A -0.259523 20A -0.211647 21A -0.196451 22A -0.177889 23A -0.169438 24A -0.151254 Alpha Virtual: 25A -0.133929 26A -0.084034 27A -0.055439 28A -0.000101 29A 0.011299 30A 0.017313 31A 0.037727 32A 0.051725 33A 0.057283 34A 0.061485 35A 0.077816 36A 0.081821 37A 0.089261 38A 0.104221 39A 0.127453 40A 0.140618 41A 0.147811 42A 0.152619 43A 0.167804 44A 0.176353 45A 0.182697 46A 0.189777 47A 0.204426 48A 0.223566 49A 0.231592 50A 0.237384 51A 0.244369 52A 0.258012 53A 0.264734 54A 0.278684 55A 0.290668 56A 0.314467 57A 0.322893 58A 0.363731 59A 0.587065 60A 0.615693 61A 0.621022 62A 0.653363 63A 0.665510 64A 0.678753 65A 0.734649 66A 0.751379 67A 0.766174 68A 0.815231 69A 0.830622 70A 0.908179 71A 0.920814 72A 0.933273 73A 0.949178 74A 0.979498 75A 0.990117 76A 1.017485 77A 1.040297 78A 1.053418 79A 1.075357 80A 1.092000 81A 1.130690 82A 1.171102 83A 1.305177 84A 1.338528 85A 1.350968 86A 1.463275 87A 1.520346 88A 1.594203 89A 1.610904 90A 1.632658 91A 1.662701 92A 1.699191 93A 1.819315 94A 1.860512 95A 1.904822 96A 1.935549 97A 1.992615 98A 2.035829 99A 2.073371 100A 2.096999 101A 2.175648 102A 2.223222 103A 2.270996 104A 2.350168 105A 2.390320 106A 2.458775 107A 2.499250 108A 2.576329 109A 2.615474 110A 2.633261 111A 2.665216 112A 2.699524 113A 2.739927 114A 2.815358 115A 2.888703 116A 2.906894 117A 2.934856 118A 3.003978 119A 3.351780 120A 3.377245 121A 3.449323 122A 3.473515 123A 3.537842 124A 3.601003 125A 4.184087 126A 4.214197 127A 4.336573 128A 4.754942 129A 4.888707 130A 35.807676 Beta Occupied: 1A -14.177600 2A -14.156079 3A -10.081461 4A -10.076128 5A -3.395776 6A -2.192270 7A -2.170507 8A -2.168625 9A -0.831872 10A -0.786897 11A -0.635138 12A -0.535095 13A -0.440132 14A -0.402923 15A -0.387103 16A -0.349110 17A -0.322252 18A -0.287326 19A -0.259523 20A -0.211647 21A -0.196451 22A -0.177889 23A -0.169438 24A -0.151254 Beta Virtual: 25A -0.133929 26A -0.084034 27A -0.055439 28A -0.000101 29A 0.011299 30A 0.017313 31A 0.037727 32A 0.051725 33A 0.057283 34A 0.061485 35A 0.077816 36A 0.081821 37A 0.089261 38A 0.104221 39A 0.127453 40A 0.140618 41A 0.147811 42A 0.152619 43A 0.167804 44A 0.176353 45A 0.182697 46A 0.189777 47A 0.204426 48A 0.223566 49A 0.231592 50A 0.237384 51A 0.244369 52A 0.258012 53A 0.264734 54A 0.278684 55A 0.290668 56A 0.314467 57A 0.322893 58A 0.363731 59A 0.587065 60A 0.615693 61A 0.621022 62A 0.653363 63A 0.665510 64A 0.678753 65A 0.734649 66A 0.751379 67A 0.766174 68A 0.815231 69A 0.830622 70A 0.908179 71A 0.920814 72A 0.933273 73A 0.949178 74A 0.979498 75A 0.990117 76A 1.017485 77A 1.040297 78A 1.053418 79A 1.075357 80A 1.092000 81A 1.130690 82A 1.171102 83A 1.305177 84A 1.338528 85A 1.350968 86A 1.463275 87A 1.520346 88A 1.594203 89A 1.610904 90A 1.632658 91A 1.662701 92A 1.699191 93A 1.819315 94A 1.860512 95A 1.904822 96A 1.935549 97A 1.992615 98A 2.035829 99A 2.073371 100A 2.096999 101A 2.175648 102A 2.223222 103A 2.270996 104A 2.350168 105A 2.390320 106A 2.458775 107A 2.499250 108A 2.576329 109A 2.615474 110A 2.633261 111A 2.665216 112A 2.699524 113A 2.739927 114A 2.815358 115A 2.888703 116A 2.906894 117A 2.934856 118A 3.003978 119A 3.351780 120A 3.377245 121A 3.449323 122A 3.473515 123A 3.537842 124A 3.601003 125A 4.184087 126A 4.214197 127A 4.336573 128A 4.754942 129A 4.888707 130A 35.807676 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.65021626392291 => Energetics <= Nuclear Repulsion Energy = 232.5313967740807186 One-Electron Energy = -935.2642798307557541 Two-Electron Energy = 430.1161792366534655 DFT Exchange-Correlation Energy = -40.0335124439013228 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6502162639229141 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 17.3868 Y: -23.6635 Z: 5.5033 Electronic Dipole Moment: [e a0] X: -17.3671 Y: 24.6414 Z: -4.8201 Dipole Moment: [e a0] X: 0.0197 Y: 0.9779 Z: 0.6832 Total: 1.1931 Dipole Moment: [D] X: 0.0500 Y: 2.4856 Z: 1.7366 Total: 3.0326 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:02:20 2018 Module time: user time = 444.78 seconds = 7.41 minutes system time = 3.56 seconds = 0.06 minutes total time = 214 seconds = 3.57 minutes Total time: user time = 444.78 seconds = 7.41 minutes system time = 3.56 seconds = 0.06 minutes total time = 214 seconds = 3.57 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:02:20 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.547366708677 0.786930786161 -0.137366858153 55.934937475000 N -1.009726708677 -1.013959213839 0.462303141847 14.003074004780 C 0.230073291323 -1.698749213839 0.070063141847 12.000000000000 C 1.473233291323 -0.795959213839 0.318313141847 12.000000000000 H 0.178873291323 -1.930859213839 -1.014706858153 1.007825032070 H 0.325573291323 -2.655829213839 0.627263141847 1.007825032070 N 1.351963291323 0.458970786161 -0.430426858153 14.003074004780 H 2.405073291323 -1.319759213839 0.017423141847 1.007825032070 H 1.525033291323 -0.573929213839 1.407003141847 1.007825032070 H 1.948533291323 1.194400786161 0.012823141847 1.007825032070 H -1.040016708677 -0.973919213839 1.506913141847 1.007825032070 Nuclear repulsion = 232.531396774080719 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1938 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.035958376715 -0.049557318761 0.017598931902 2 0.010175415532 0.056230399041 -0.029064804355 3 0.001838156468 -0.029024861169 -0.002628429058 4 0.003991709544 0.010197855826 0.002634325697 5 0.000670932094 -0.001047785246 -0.007881617924 6 -0.002720890451 -0.004840441138 0.006057815823 7 -0.052969896427 -0.006193865948 -0.018291175156 8 0.002547603686 0.000008408686 -0.004360029654 9 -0.002388981567 0.005301036658 0.003807643278 10 0.007651786744 0.018087877530 0.016074118601 11 -0.005020441225 0.000286567712 0.015782324257 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:02:30 2018 Module time: user time = 23.22 seconds = 0.39 minutes system time = 0.27 seconds = 0.00 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 468.00 seconds = 7.80 minutes system time = 3.83 seconds = 0.06 minutes total time = 224 seconds = 3.73 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.058707573534 0.075831805072 -0.012562340064 2 -0.015106918882 -0.085965705418 0.031939497949 3 -0.009841982134 0.024500281746 -0.004378621195 4 -0.009192902826 0.002262903657 -0.000918809639 5 -0.000009206644 0.000015175496 0.000001650197 6 0.000015441710 -0.000058420374 0.000012674281 7 0.095803822564 -0.018229668428 -0.011599691769 8 0.000051791944 -0.000037902641 0.000002708653 9 -0.000024863058 0.000015934398 -0.000013786927 10 -0.003611091324 -0.000624397424 -0.000251907020 11 0.000623482204 0.002289993781 -0.002231374500 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.022749196819 0.026274486311 0.005036591837 2 -0.004931503349 -0.029735306377 0.002874693594 3 -0.008003825666 -0.004524579423 -0.007007050252 4 -0.005201193282 0.012460759483 0.001715516058 5 0.000661725450 -0.001032609749 -0.007879967727 6 -0.002705448741 -0.004898861511 0.006070490104 7 0.042833926137 -0.024423534376 -0.029890866924 8 0.002599395630 -0.000029493955 -0.004357321002 9 -0.002413844625 0.005316971055 0.003793856351 10 0.004040695420 0.017463480106 0.015822211581 11 -0.004396959021 0.002576561493 0.013550949757 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 ---Fragment 1 Bond Connectivity--- 1 : 2 7 2 : 1 3 11 3 : 2 4 5 6 4 : 3 7 8 9 5 : 3 6 : 3 7 : 1 4 10 8 : 4 9 : 4 10 : 7 11 : 2 ---Fragment 1 Geometry and Gradient--- S -1.0343731737 1.4870836714 -0.2595857416 N -1.9081069485 -1.9161052241 0.8736263285 C 0.4347755111 -3.2101707826 0.1324001501 C 2.7840074505 -1.5041449271 0.6015246626 H 0.3380215331 -3.6487951153 -1.9175180671 H 0.6152443568 -5.0187898699 1.1853555513 N 2.5548403623 0.8673290888 -0.8133888821 H 4.5449298501 -2.4939834755 0.0329249665 H 2.8818952641 -1.0845690338 2.6588506062 H 3.6821942814 2.2570903787 0.0242322263 H -1.9653467530 -1.8404405897 2.8476531441 -0.0227491968 0.0262744863 0.0050365918 -0.0049315033 -0.0297353064 0.0028746936 -0.0080038257 -0.0045245794 -0.0070070503 -0.0052011933 0.0124607595 0.0017155161 0.0006617254 -0.0010326097 -0.0078799677 -0.0027054487 -0.0048988615 0.0060704901 0.0428339261 -0.0244235344 -0.0298908669 0.0025993956 -0.0000294940 -0.0043573210 -0.0024138446 0.0053169711 0.0037938564 0.0040406954 0.0174634801 0.0158222116 -0.0043969590 0.0025765615 0.0135509498 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.691785 1.953608 R(1,7) = 3.684189 1.949589 R(2,3) = 2.777250 1.469658 R(2,11) = 1.976305 1.045816 R(3,4) = 2.941002 1.556311 R(3,5) = 2.098551 1.110505 R(3,6) = 2.100568 1.111573 R(4,7) = 2.770990 1.466345 R(4,8) = 2.098555 1.110508 R(4,9) = 2.101955 1.112307 R(7,10) = 1.975847 1.045573 B(1,2,3) = 1.719291 98.508114 B(1,2,11) = 1.852677 106.150587 B(1,7,4) = 1.719121 98.498375 B(1,7,10) = 1.953912 111.950913 B(2,1,7) = 1.692738 96.986751 B(2,3,4) = 1.940127 111.161066 B(2,3,5) = 1.895684 108.614720 B(2,3,6) = 1.917589 109.869746 B(3,2,11) = 1.884787 107.990356 B(3,4,7) = 1.927233 110.422318 B(3,4,8) = 1.932042 110.697871 B(3,4,9) = 1.885060 108.005968 B(4,3,5) = 1.890082 108.293709 B(4,3,6) = 1.929301 110.540780 B(4,7,10) = 1.915917 109.773983 B(5,3,6) = 1.889834 108.279511 B(7,4,8) = 1.912101 109.555306 B(7,4,9) = 1.910061 109.438446 B(8,4,9) = 1.896811 108.679273 D(1,2,3,4) = 0.660679 37.854121 D(1,2,3,5) = -1.417105 -81.194136 D(1,2,3,6) = 2.801860 160.534726 D(1,7,4,3) = 0.701167 40.173930 D(1,7,4,8) = 2.833501 162.347648 D(1,7,4,9) = -1.371639 -78.589144 D(2,1,7,4) = -0.277726 -15.912516 D(2,1,7,10) = -2.291935 -131.318195 D(2,3,4,7) = -1.018891 -58.378172 D(2,3,4,8) = -3.139455 -179.877508 D(2,3,4,9) = 1.069079 61.253696 D(3,2,1,7) = -0.218323 -12.508991 D(3,4,7,10) = 2.744745 157.262283 D(4,3,2,11) = -1.261605 -72.284638 D(5,3,2,11) = 2.943796 168.667105 D(5,3,4,7) = 1.062246 60.862199 D(5,3,4,8) = -1.058318 -60.637138 D(5,3,4,9) = -3.132970 -179.505933 D(6,3,2,11) = 0.879576 50.395968 D(6,3,4,7) = 3.129883 179.329078 D(6,3,4,8) = 1.009319 57.829742 D(6,3,4,9) = -1.065332 -61.039054 D(7,1,2,11) = 1.729811 99.110872 D(8,4,7,10) = -1.406107 -80.563999 D(9,4,7,10) = 0.671938 38.499209 Current energy : -312.6502162639 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.40332 Projected energy change by RFO approximation: -0.0225241654 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.953608 -0.202192 -0.069554 1.884054 2 R(1,7) = 1.949589 -0.265205 -0.088824 1.860765 3 R(2,3) = 1.469658 -0.016621 -0.000684 1.468974 4 R(2,11) = 1.045816 -0.113383 -0.016981 1.028835 5 R(3,4) = 1.556311 -0.139517 -0.030923 1.525389 6 R(3,5) = 1.110505 -0.064858 -0.011993 1.098512 7 R(3,6) = 1.111573 -0.057442 -0.010366 1.101207 8 R(4,7) = 1.466345 0.018994 0.007779 1.474124 9 R(4,8) = 1.110508 -0.027780 -0.004628 1.105879 10 R(4,9) = 1.112307 -0.038747 -0.005165 1.107142 11 R(7,10) = 1.045573 -0.176262 -0.022496 1.023078 12 B(1,2,3) = 98.508114 0.000264 1.478167 99.986281 13 B(1,2,11) = 106.150587 0.000223 0.640475 106.791062 14 B(1,7,4) = 98.498375 0.000941 4.860707 103.359082 15 B(1,7,10) = 111.950913 0.000189 4.915526 116.866439 16 B(2,1,7) = 96.986751 -0.000196 -0.706102 96.280649 17 B(2,3,4) = 111.161066 0.000041 0.273046 111.434112 18 B(2,3,5) = 108.614720 -0.000392 -1.729500 106.885220 19 B(2,3,6) = 109.869746 0.000502 2.669179 112.538925 20 B(3,2,11) = 107.990356 -0.000356 -2.256176 105.734180 21 B(3,4,7) = 110.422318 -0.000987 -3.362497 107.059820 22 B(3,4,8) = 110.697871 0.000112 0.481611 111.179482 23 B(3,4,9) = 108.005968 0.000292 0.158241 108.164209 24 B(4,3,5) = 108.293709 0.000231 -0.005966 108.287743 25 B(4,3,6) = 110.540780 -0.000327 -0.554228 109.986552 26 B(4,7,10) = 109.773983 -0.000162 1.279845 111.053828 27 B(5,3,6) = 108.279511 -0.000066 -0.785439 107.494072 28 B(7,4,8) = 109.555306 0.000661 2.499078 112.054384 29 B(7,4,9) = 109.438446 0.000218 1.512070 110.950516 30 B(8,4,9) = 108.679273 -0.000292 -1.282577 107.396696 31 D(1,2,3,4) = 37.854121 0.000076 1.177834 39.031955 32 D(1,2,3,5) = -81.194136 0.000062 2.097181 -79.096955 33 D(1,2,3,6) = 160.534726 0.000067 2.586713 163.121439 34 D(1,7,4,3) = 40.173930 -0.000046 -4.078851 36.095078 35 D(1,7,4,8) = 162.347648 -0.000061 -4.106506 158.241142 36 D(1,7,4,9) = -78.589144 -0.000022 -3.133948 -81.723092 37 D(2,1,7,4) = -15.912516 0.000009 3.081885 -12.830632 38 D(2,1,7,10) = -131.318195 -0.000076 -3.803322 -135.121516 39 D(2,3,4,7) = -58.378172 0.000132 5.016457 -53.361715 40 D(2,3,4,8) = -179.877508 0.000076 3.823816 -176.053692 41 D(2,3,4,9) = 61.253696 0.000102 5.009310 66.263005 42 D(3,2,1,7) = -12.508991 -0.000009 -1.981878 -14.490870 43 D(3,4,7,10) = 157.262283 0.000093 4.927487 162.189770 44 D(4,3,2,11) = -72.284638 0.000019 0.562823 -71.721815 45 D(5,3,2,11) = 168.667105 0.000005 1.482170 170.149275 46 D(5,3,4,7) = 60.862199 0.000061 3.058443 63.920642 47 D(5,3,4,8) = -60.637138 0.000005 1.865803 -58.771335 48 D(5,3,4,9) = -179.505933 0.000030 3.051296 -176.454637 49 D(6,3,2,11) = 50.395968 0.000010 1.971701 52.367669 50 D(6,3,4,7) = 179.329078 0.000031 1.790721 181.119799 51 D(6,3,4,8) = 57.829742 -0.000025 0.598080 58.427822 52 D(6,3,4,9) = -61.039054 0.000001 1.783574 -59.255481 53 D(7,1,2,11) = 99.110872 -0.000061 -3.679748 95.431124 54 D(8,4,7,10) = -80.563999 0.000078 4.899832 -75.664167 55 D(9,4,7,10) = 38.499209 0.000118 5.872390 44.371599 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.65021626 -3.13e+02 3.22e-02 8.14e-03 o 1.68e-01 5.49e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.5579172609 0.7588585596 -0.1766126798 N -0.9895623686 -0.9682716574 0.4401241233 C 0.2454722060 -1.6809179346 0.0869822227 C 1.4782616457 -0.8190369979 0.3403634115 H 0.1920078808 -1.8983424887 -0.9884700088 H 0.3435567736 -2.6424886681 0.6146359841 N 1.2678862552 0.4558550839 -0.3691664826 H 2.3997268661 -1.3321717827 0.0078529890 H 1.5662332729 -0.6548675444 1.4317265165 H 1.8967510202 1.1813108253 -0.0157106354 H -1.0011700864 -0.9225887472 1.4678791197 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.547516760145 0.768038163328 -0.165914804662 N -0.979161867820 -0.959092053631 0.450821998476 C 0.255872706727 -1.671738330864 0.097680097863 C 1.488662146427 -0.809857394110 0.351061286718 H 0.202408381562 -1.889162884973 -0.977772133597 H 0.353957274346 -2.633309064365 0.625333859309 N 1.278286755925 0.465034687678 -0.358468607466 H 2.410127366831 -1.322992178899 0.018550864186 H 1.576633773621 -0.645687940597 1.442424391706 H 1.907151520943 1.190490429024 -0.005012760191 H -0.990769585656 -0.913409143445 1.478576994832 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:05:31 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.547516760145 0.768038163328 -0.165914804662 55.934937475000 N -0.979161867820 -0.959092053631 0.450821998476 14.003074004780 C 0.255872706727 -1.671738330864 0.097680097863 12.000000000000 C 1.488662146427 -0.809857394110 0.351061286718 12.000000000000 H 0.202408381562 -1.889162884973 -0.977772133597 1.007825032070 H 0.353957274346 -2.633309064365 0.625333859309 1.007825032070 N 1.278286755925 0.465034687678 -0.358468607466 14.003074004780 H 2.410127366831 -1.322992178899 0.018550864186 1.007825032070 H 1.576633773621 -0.645687940597 1.442424391706 1.007825032070 H 1.907151520943 1.190490429024 -0.005012760191 1.007825032070 H -0.990769585656 -0.913409143445 1.478576994832 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.19775 B = 0.12507 C = 0.08231 [cm^-1] Rotational constants: A = 5928.47581 B = 3749.54635 C = 2467.49575 [MHz] Nuclear repulsion = 236.765017229428594 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1927 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.5069423644E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.71418877908638 -3.12714e+02 3.46667e-03 @DF-UKS iter 1: -312.66356382741515 5.06250e-02 5.05131e-04 @DF-UKS iter 2: -312.63622594647552 2.73379e-02 4.09256e-03 DIIS @DF-UKS iter 3: -312.66300095777598 -2.67750e-02 9.51821e-04 DIIS @DF-UKS iter 4: -312.66492141706135 -1.92046e-03 3.03339e-04 DIIS @DF-UKS iter 5: -312.66517440526832 -2.52988e-04 9.02703e-05 DIIS @DF-UKS iter 6: -312.66526226380677 -8.78585e-05 4.72050e-05 DIIS @DF-UKS iter 7: -312.66537907690906 -1.16813e-04 7.27933e-05 DIIS @DF-UKS iter 8: -312.66547219179733 -9.31149e-05 4.67023e-05 DIIS @DF-UKS iter 9: -312.66552702783321 -5.48360e-05 2.33163e-05 DIIS @DF-UKS iter 10: -312.66556767868553 -4.06509e-05 2.44070e-05 DIIS @DF-UKS iter 11: -312.66553684000502 3.08387e-05 1.78075e-05 DIIS @DF-UKS iter 12: -312.66553952312682 -2.68312e-06 9.17267e-06 DIIS @DF-UKS iter 13: -312.66553988947061 -3.66344e-07 4.22261e-06 DIIS @DF-UKS iter 14: -312.66554038978376 -5.00313e-07 2.37001e-06 DIIS @DF-UKS iter 15: -312.66554072156384 -3.31780e-07 2.18401e-06 DIIS @DF-UKS iter 16: -312.66554021052048 5.11043e-07 2.39192e-06 DIIS @DF-UKS iter 17: -312.66554020465111 5.86937e-09 1.02489e-06 DIIS @DF-UKS iter 18: -312.66554025398432 -4.93332e-08 8.66223e-07 DIIS @DF-UKS iter 19: -312.66554020942141 4.45629e-08 1.45441e-06 DIIS @DF-UKS iter 20: -312.66554015636780 5.30536e-08 7.54885e-07 DIIS @DF-UKS iter 21: -312.66554015392376 2.44404e-09 5.31464e-07 DIIS @DF-UKS iter 22: -312.66554016443160 -1.05078e-08 5.21910e-07 DIIS @DF-UKS iter 23: -312.66554015498878 9.44283e-09 3.98690e-07 DIIS @DF-UKS iter 24: -312.66554015350857 1.48020e-09 1.96456e-07 DIIS @DF-UKS iter 25: -312.66554015342047 8.81073e-11 9.38920e-08 DIIS @DF-UKS iter 26: -312.66554015408718 -6.66716e-10 9.76014e-08 DIIS @DF-UKS iter 27: -312.66554015472741 -6.40227e-10 8.28161e-08 DIIS @DF-UKS iter 28: -312.66554015451516 2.12253e-10 6.77525e-08 DIIS @DF-UKS iter 29: -312.66554015455876 -4.35989e-11 3.36730e-08 DIIS @DF-UKS iter 30: -312.66554015457808 -1.93268e-11 3.69167e-08 DIIS @DF-UKS iter 31: -312.66554015455182 2.62617e-11 3.62596e-08 DIIS @DF-UKS iter 32: -312.66554015464766 -9.58380e-11 4.13611e-08 DIIS @DF-UKS iter 33: -312.66554015462077 2.68869e-11 3.78375e-08 DIIS @DF-UKS iter 34: -312.66554015461656 4.20641e-12 5.40388e-08 DIIS @DF-UKS iter 35: -312.66554015464573 -2.91607e-11 5.47955e-08 DIIS @DF-UKS iter 36: -312.66554015464965 -3.92220e-12 5.39791e-08 DIIS @DF-UKS iter 37: -312.66554015457723 7.24185e-11 4.32074e-08 DIIS @DF-UKS iter 38: -312.66554015459735 -2.01226e-11 4.11004e-08 DIIS @DF-UKS iter 39: -312.66554015457257 2.47837e-11 4.07889e-08 DIIS @DF-UKS iter 40: -312.66554015458479 -1.22213e-11 4.37052e-08 DIIS @DF-UKS iter 41: -312.66554015462265 -3.78577e-11 5.60286e-08 DIIS @DF-UKS iter 42: -312.66554015451726 1.05388e-10 6.11754e-08 DIIS @DF-UKS iter 43: -312.66554015457598 -5.87193e-11 4.75056e-08 DIIS @DF-UKS iter 44: -312.66554015461605 -4.00746e-11 4.05749e-08 DIIS @DF-UKS iter 45: -312.66554015461264 3.41061e-12 5.44074e-08 DIIS @DF-UKS iter 46: -312.66554015462350 -1.08571e-11 5.43233e-08 DIIS @DF-UKS iter 47: -312.66554015460645 1.70530e-11 5.49388e-08 DIIS @DF-UKS iter 48: -312.66554015462458 -1.81331e-11 5.39052e-08 DIIS @DF-UKS iter 49: -312.66554015459616 2.84217e-11 5.44568e-08 DIIS @DF-UKS iter 50: -312.66554015462390 -2.77396e-11 5.28983e-08 DIIS @DF-UKS iter 51: -312.66554015457098 5.29212e-11 5.29343e-08 DIIS @DF-UKS iter 52: -312.66554015461605 -4.50768e-11 5.08139e-08 DIIS @DF-UKS iter 53: -312.66554015449259 1.23464e-10 4.19818e-08 DIIS @DF-UKS iter 54: -312.66554015455580 -6.32099e-11 4.15032e-08 DIIS @DF-UKS iter 55: -312.66554015443916 1.16643e-10 3.45231e-08 DIIS @DF-UKS iter 56: -312.66554015444325 -4.09273e-12 3.46582e-08 DIIS @DF-UKS iter 57: -312.66554015442887 1.43814e-11 3.44296e-08 DIIS @DF-UKS iter 58: -312.66554015444314 -1.42677e-11 3.54349e-08 DIIS @DF-UKS iter 59: -312.66554015443944 3.69482e-12 3.43682e-08 DIIS @DF-UKS iter 60: -312.66554015441500 2.44427e-11 3.49338e-08 DIIS @DF-UKS iter 61: -312.66554015440903 5.96856e-12 3.66428e-08 DIIS @DF-UKS iter 62: -312.66554015440107 7.95808e-12 4.04334e-08 DIIS @DF-UKS iter 63: -312.66554015432990 7.11680e-11 3.73988e-08 DIIS @DF-UKS iter 64: -312.66554015436384 -3.39355e-11 4.33367e-08 DIIS @DF-UKS iter 65: -312.66554015443347 -6.96332e-11 3.96142e-08 DIIS @DF-UKS iter 66: -312.66554015441875 1.47224e-11 3.95118e-08 DIIS @DF-UKS iter 67: -312.66554015443324 -1.44951e-11 3.99501e-08 DIIS @DF-UKS iter 68: -312.66554015441835 1.48930e-11 3.91782e-08 DIIS @DF-UKS iter 69: -312.66554015443364 -1.52909e-11 3.99554e-08 DIIS @DF-UKS iter 70: -312.66554015441767 1.59730e-11 2.79150e-08 DIIS @DF-UKS iter 71: -312.66554015443342 -1.57456e-11 3.96584e-08 DIIS @DF-UKS iter 72: -312.66554015441761 1.58025e-11 3.91762e-08 DIIS @DF-UKS iter 73: -312.66554015443347 -1.58593e-11 3.96683e-08 DIIS @DF-UKS iter 74: -312.66554015441704 1.64277e-11 3.97820e-08 DIIS @DF-UKS iter 75: -312.66554015443313 -1.60867e-11 4.02951e-08 DIIS @DF-UKS iter 76: -312.66554015441653 1.65983e-11 3.91729e-08 DIIS @DF-UKS iter 77: -312.66554015443324 -1.67120e-11 3.96933e-08 DIIS @DF-UKS iter 78: -312.66554015441540 1.78488e-11 3.91710e-08 DIIS @DF-UKS iter 79: -312.66554015443302 -1.76215e-11 3.97091e-08 DIIS @DF-UKS iter 80: -312.66554015441505 1.79625e-11 3.97760e-08 DIIS @DF-UKS iter 81: -312.66554015443296 -1.79057e-11 3.97280e-08 DIIS @DF-UKS iter 82: -312.66554015441380 1.91562e-11 3.91660e-08 DIIS @DF-UKS iter 83: -312.66554015443256 -1.87583e-11 3.97509e-08 DIIS @DF-UKS iter 84: -312.66554015441244 2.01226e-11 3.94775e-08 DIIS @DF-UKS iter 85: -312.66554015443222 -1.97815e-11 2.83467e-08 DIIS @DF-UKS iter 86: -312.66554015441062 2.16005e-11 3.91586e-08 DIIS @DF-UKS iter 87: -312.66554015443211 -2.14868e-11 4.01237e-08 DIIS @DF-UKS iter 88: -312.66554015440875 2.33626e-11 3.91531e-08 DIIS @DF-UKS iter 89: -312.66554015443148 -2.27374e-11 3.98628e-08 DIIS @DF-UKS iter 90: -312.66554015440590 2.55795e-11 3.97520e-08 DIIS @DF-UKS iter 91: -312.66554015443108 -2.51816e-11 4.02376e-08 DIIS @DF-UKS iter 92: -312.66554015440181 2.92744e-11 3.94213e-08 DIIS @DF-UKS iter 93: -312.66554015442966 -2.78533e-11 4.03338e-08 DIIS @DF-UKS iter 94: -312.66554015439448 3.51861e-11 3.91037e-08 DIIS @DF-UKS iter 95: -312.66554015442682 -3.23439e-11 4.04882e-08 DIIS @DF-UKS iter 96: -312.66554015438231 4.45084e-11 3.90267e-08 DIIS @DF-UKS iter 97: -312.66554015442227 -3.99609e-11 4.07732e-08 DIIS @DF-UKS iter 98: -312.66554015435321 6.90648e-11 3.89603e-08 DIIS @DF-UKS iter 99: -312.66554015440789 -5.46834e-11 4.15422e-08 DIIS @DF-UKS iter 100: -312.66554015429159 1.16302e-10 3.95056e-08 DIIS @DF-UKS iter 101: -312.66554015427158 2.00089e-11 4.59055e-08 DIIS @DF-UKS iter 102: -312.66554015439641 -1.24828e-10 4.01730e-08 DIIS @DF-UKS iter 103: -312.66554015442875 -3.23439e-11 2.85556e-08 DIIS @DF-UKS iter 104: -312.66554015439141 3.73461e-11 3.90684e-08 DIIS @DF-UKS iter 105: -312.66554015442580 -3.43903e-11 4.02602e-08 DIIS @DF-UKS iter 106: -312.66554015437464 5.11591e-11 3.92432e-08 DIIS @DF-UKS iter 107: -312.66554015441938 -4.47358e-11 4.06495e-08 DIIS @DF-UKS iter 108: -312.66554015433121 8.81641e-11 3.82711e-08 DIIS @DF-UKS iter 109: -312.66554015439260 -6.13909e-11 4.22727e-08 DIIS @DF-UKS iter 110: -312.66554015437026 2.23395e-11 4.19873e-08 DIIS @DF-UKS iter 111: -312.66554015433161 3.86535e-11 3.57525e-08 DIIS @DF-UKS iter 112: -312.66554015440045 -6.88374e-11 4.09085e-08 DIIS @DF-UKS iter 113: -312.66554015442432 -2.38742e-11 3.27394e-08 DIIS @DF-UKS iter 114: -312.66554015442921 -4.88853e-12 3.55800e-08 DIIS @DF-UKS iter 115: -312.66554015440477 2.44427e-11 3.55748e-08 DIIS @DF-UKS iter 116: -312.66554015420007 2.04693e-10 4.40059e-08 DIIS @DF-UKS iter 117: -312.66554015428551 -8.54357e-11 3.33858e-08 DIIS @DF-UKS iter 118: -312.66554015432689 -4.13820e-11 4.33355e-08 DIIS @DF-UKS iter 119: -312.66554015419041 1.36481e-10 2.72184e-08 DIIS @DF-UKS iter 120: -312.66554015419149 -1.08002e-12 3.08498e-08 DIIS @DF-UKS iter 121: -312.66554015417631 1.51772e-11 2.79657e-08 DIIS @DF-UKS iter 122: -312.66554015417501 1.30740e-12 2.80136e-08 DIIS @DF-UKS iter 123: -312.66554015417830 -3.29692e-12 2.02907e-08 DIIS @DF-UKS iter 124: -312.66554015417182 6.48015e-12 2.86360e-08 DIIS @DF-UKS iter 125: -312.66554015417097 8.52651e-13 2.48991e-08 DIIS @DF-UKS iter 126: -312.66554015423003 -5.90603e-11 2.70405e-08 DIIS @DF-UKS iter 127: -312.66554015424032 -1.02887e-11 2.75962e-08 DIIS @DF-UKS iter 128: -312.66554015418785 5.24665e-11 2.81105e-08 DIIS @DF-UKS iter 129: -312.66554015418819 -3.41061e-13 2.98631e-08 DIIS @DF-UKS iter 130: -312.66554015417199 1.62004e-11 3.22043e-08 DIIS @DF-UKS iter 131: -312.66554015417557 -3.58114e-12 1.78986e-08 DIIS @DF-UKS iter 132: -312.66554015415636 1.92131e-11 2.26368e-08 DIIS @DF-UKS iter 133: -312.66554015408911 6.72458e-11 2.27802e-08 DIIS @DF-UKS iter 134: -312.66554015402261 6.65068e-11 2.11017e-08 DIIS @DF-UKS iter 135: -312.66554015402585 -3.24007e-12 1.97668e-08 DIIS @DF-UKS iter 136: -312.66554015401459 1.12550e-11 9.81891e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 6.031548594E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 6.031548594E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.181589 2A -14.151781 3A -10.081615 4A -10.070632 5A -3.390285 6A -2.189784 7A -2.163807 8A -2.160531 9A -0.839679 10A -0.790107 11A -0.645755 12A -0.539165 13A -0.450079 14A -0.406268 15A -0.391079 16A -0.350414 17A -0.318516 18A -0.303859 19A -0.268178 20A -0.218016 21A -0.200754 22A -0.170639 23A -0.160190 24A -0.142045 Alpha Virtual: 25A -0.125974 26A -0.071488 27A -0.049048 28A 0.003785 29A 0.011965 30A 0.018732 31A 0.039927 32A 0.054163 33A 0.057982 34A 0.060919 35A 0.079890 36A 0.084569 37A 0.089284 38A 0.105802 39A 0.128292 40A 0.143365 41A 0.148646 42A 0.157457 43A 0.171799 44A 0.178013 45A 0.186253 46A 0.192287 47A 0.208202 48A 0.227081 49A 0.233757 50A 0.240720 51A 0.249073 52A 0.261048 53A 0.265402 54A 0.279059 55A 0.291770 56A 0.319321 57A 0.331485 58A 0.362294 59A 0.598199 60A 0.621697 61A 0.634465 62A 0.653749 63A 0.664948 64A 0.685405 65A 0.716382 66A 0.751299 67A 0.772018 68A 0.799331 69A 0.851892 70A 0.898418 71A 0.926766 72A 0.935283 73A 0.949724 74A 0.972339 75A 0.997062 76A 1.023529 77A 1.048103 78A 1.060144 79A 1.091570 80A 1.104714 81A 1.139137 82A 1.182670 83A 1.296555 84A 1.339110 85A 1.353841 86A 1.442853 87A 1.513048 88A 1.572368 89A 1.614802 90A 1.623144 91A 1.676427 92A 1.702406 93A 1.816705 94A 1.885612 95A 1.891697 96A 1.924390 97A 1.994956 98A 2.036605 99A 2.086362 100A 2.115326 101A 2.175619 102A 2.229486 103A 2.302172 104A 2.377484 105A 2.394388 106A 2.472006 107A 2.505195 108A 2.584520 109A 2.620335 110A 2.656338 111A 2.673318 112A 2.707328 113A 2.731225 114A 2.817021 115A 2.915050 116A 2.929965 117A 2.952312 118A 3.046926 119A 3.371238 120A 3.395048 121A 3.472562 122A 3.495691 123A 3.550936 124A 3.631414 125A 4.177807 126A 4.225477 127A 4.413803 128A 4.768700 129A 5.144279 130A 36.659106 Beta Occupied: 1A -14.181589 2A -14.151781 3A -10.081615 4A -10.070632 5A -3.390284 6A -2.189783 7A -2.163808 8A -2.160530 9A -0.839680 10A -0.790107 11A -0.645755 12A -0.539165 13A -0.450079 14A -0.406268 15A -0.391079 16A -0.350414 17A -0.318516 18A -0.303859 19A -0.268178 20A -0.218016 21A -0.200755 22A -0.170639 23A -0.160190 24A -0.142044 Beta Virtual: 25A -0.125974 26A -0.071488 27A -0.049048 28A 0.003784 29A 0.011964 30A 0.018732 31A 0.039927 32A 0.054162 33A 0.057982 34A 0.060919 35A 0.079890 36A 0.084569 37A 0.089284 38A 0.105802 39A 0.128292 40A 0.143365 41A 0.148645 42A 0.157457 43A 0.171798 44A 0.178013 45A 0.186253 46A 0.192287 47A 0.208202 48A 0.227081 49A 0.233757 50A 0.240720 51A 0.249072 52A 0.261048 53A 0.265401 54A 0.279059 55A 0.291769 56A 0.319321 57A 0.331485 58A 0.362293 59A 0.598200 60A 0.621696 61A 0.634465 62A 0.653749 63A 0.664948 64A 0.685405 65A 0.716382 66A 0.751299 67A 0.772018 68A 0.799331 69A 0.851892 70A 0.898417 71A 0.926766 72A 0.935283 73A 0.949724 74A 0.972338 75A 0.997061 76A 1.023529 77A 1.048103 78A 1.060144 79A 1.091570 80A 1.104713 81A 1.139136 82A 1.182670 83A 1.296555 84A 1.339109 85A 1.353841 86A 1.442853 87A 1.513048 88A 1.572368 89A 1.614802 90A 1.623144 91A 1.676427 92A 1.702406 93A 1.816705 94A 1.885612 95A 1.891697 96A 1.924390 97A 1.994956 98A 2.036605 99A 2.086362 100A 2.115326 101A 2.175618 102A 2.229485 103A 2.302172 104A 2.377484 105A 2.394388 106A 2.472006 107A 2.505195 108A 2.584520 109A 2.620335 110A 2.656338 111A 2.673318 112A 2.707328 113A 2.731224 114A 2.817021 115A 2.915050 116A 2.929965 117A 2.952312 118A 3.046926 119A 3.371238 120A 3.395048 121A 3.472562 122A 3.495691 123A 3.550936 124A 3.631413 125A 4.177807 126A 4.225476 127A 4.413803 128A 4.768700 129A 5.144279 130A 36.659104 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.66554015401459 => Energetics <= Nuclear Repulsion Energy = 236.7650172294285937 One-Electron Energy = -943.6884013802537083 Two-Electron Energy = 434.3460282266283343 DFT Exchange-Correlation Energy = -40.0881842298178199 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6655401540145931 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 17.4995 Y: -23.1934 Z: 6.1726 Electronic Dipole Moment: [e a0] X: -17.3383 Y: 24.0863 Z: -5.5876 Dipole Moment: [e a0] X: 0.1612 Y: 0.8929 Z: 0.5849 Total: 1.0795 Dipole Moment: [D] X: 0.4098 Y: 2.2695 Z: 1.4868 Total: 2.7439 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:16:26 2018 Module time: user time = 1357.47 seconds = 22.62 minutes system time = 8.83 seconds = 0.15 minutes total time = 655 seconds = 10.92 minutes Total time: user time = 2502.46 seconds = 41.71 minutes system time = 13.31 seconds = 0.22 minutes total time = 1060 seconds = 17.67 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:16:26 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.547516760145 0.768038163328 -0.165914804662 55.934937475000 N -0.979161867820 -0.959092053631 0.450821998476 14.003074004780 C 0.255872706727 -1.671738330864 0.097680097863 12.000000000000 C 1.488662146427 -0.809857394110 0.351061286718 12.000000000000 H 0.202408381562 -1.889162884973 -0.977772133597 1.007825032070 H 0.353957274346 -2.633309064365 0.625333859309 1.007825032070 N 1.278286755925 0.465034687678 -0.358468607466 14.003074004780 H 2.410127366831 -1.322992178899 0.018550864186 1.007825032070 H 1.576633773621 -0.645687940597 1.442424391706 1.007825032070 H 1.907151520943 1.190490429024 -0.005012760191 1.007825032070 H -0.990769585656 -0.913409143445 1.478576994832 1.007825032070 Nuclear repulsion = 236.765017229428594 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1927 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.063707022340 -0.079283550410 0.024001605130 2 0.012060045440 0.084141622082 -0.032712577950 3 0.008585155226 -0.021235671502 0.004939308582 4 0.004936460605 0.001938302411 0.005224645924 5 -0.000991783845 0.001462526676 -0.000616295008 6 0.001773174800 0.000108357965 0.000713773376 7 -0.086980474536 0.011825610330 -0.017071928252 8 0.000621228816 -0.001842330606 -0.000363387938 9 -0.002209987138 -0.000438299286 0.002227459329 10 -0.001060622575 0.005557651206 0.011064782715 11 -0.000349671374 -0.002590095000 0.002353069426 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:16:36 2018 Module time: user time = 23.64 seconds = 0.39 minutes system time = 0.31 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 2526.10 seconds = 42.10 minutes system time = 13.62 seconds = 0.23 minutes total time = 1070 seconds = 17.83 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.081315447980 0.091638655760 -0.018565207929 2 -0.017381986884 -0.097245426085 0.037521919426 3 -0.010112806197 0.024166030017 -0.004747736506 4 -0.007133150605 0.001123623409 -0.000949445436 5 -0.000031655252 0.000085629361 0.000021612490 6 0.000018272998 -0.000066259987 0.000015081079 7 0.118886777683 -0.021598587542 -0.010366943499 8 0.000050900062 -0.000036943556 0.000003057803 9 0.000008641594 -0.000005822705 0.000011345788 10 -0.003654315995 -0.000670386767 -0.000266759460 11 0.000664770649 0.002609488231 -0.002676923736 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.017608425639 0.012355105350 0.005436397201 2 -0.005321941444 -0.013103804003 0.004809341477 3 -0.001527650971 0.002930358515 0.000191572076 4 -0.002196690000 0.003061925820 0.004275200487 5 -0.001023439097 0.001548156037 -0.000594682519 6 0.001791447798 0.000042097978 0.000728854454 7 0.031906303147 -0.009772977212 -0.027438871751 8 0.000672128877 -0.001879274163 -0.000360330135 9 -0.002201345544 -0.000444121992 0.002238805117 10 -0.004714938570 0.004887264439 0.010798023254 11 0.000315099275 0.000019393232 -0.000323854310 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.0346567298 1.4513817883 -0.3135335422 N -1.8503477699 -1.8124213176 0.8519301118 C 0.4835293406 -3.1591276112 0.1845886336 C 2.8131637611 -1.5304086816 0.6634096878 H 0.3824964082 -3.5700004730 -1.8477215529 H 0.6688823113 -4.9762329549 1.1817097357 N 2.4156118880 0.8787882020 -0.6774074953 H 4.5544806687 -2.5000928941 0.0350560528 H 2.9794060440 -1.2201733750 2.7257870677 H 3.6039940685 2.2497008747 -0.0094727439 H -1.8722831777 -1.7260931284 2.7941055866 -0.0176084256 0.0123551053 0.0054363972 -0.0053219414 -0.0131038040 0.0048093415 -0.0015276510 0.0029303585 0.0001915721 -0.0021966900 0.0030619258 0.0042752005 -0.0010234391 0.0015481560 -0.0005946825 0.0017914478 0.0000420980 0.0007288545 0.0319063031 -0.0097729772 -0.0274388718 0.0006721289 -0.0018792742 -0.0003603301 -0.0022013455 -0.0004441220 0.0022388051 -0.0047149386 0.0048872644 0.0107980233 0.0003150993 0.0000193932 -0.0003238543 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.560347 1.884054 R(1,7) = 3.516336 1.860765 R(2,3) = 2.775958 1.468974 R(2,11) = 1.944217 1.028835 R(3,4) = 2.882567 1.525389 R(3,5) = 2.075887 1.098512 R(3,6) = 2.080980 1.101207 R(4,7) = 2.785690 1.474124 R(4,8) = 2.089809 1.105879 R(4,9) = 2.092196 1.107142 R(7,10) = 1.933337 1.023078 B(1,2,3) = 1.745090 99.986281 B(1,2,11) = 1.863856 106.791062 B(1,7,4) = 1.803956 103.359082 B(1,7,10) = 2.039704 116.866439 B(2,1,7) = 1.680414 96.280649 B(2,3,4) = 1.944892 111.434112 B(2,3,5) = 1.865499 106.885220 B(2,3,6) = 1.964175 112.538925 B(3,2,11) = 1.845410 105.734180 B(3,4,7) = 1.868546 107.059820 B(3,4,8) = 1.940448 111.179482 B(3,4,9) = 1.887822 108.164209 B(4,3,5) = 1.889978 108.287743 B(4,3,6) = 1.919627 109.986552 B(4,7,10) = 1.938255 111.053828 B(5,3,6) = 1.876125 107.494072 B(7,4,8) = 1.955718 112.054384 B(7,4,9) = 1.936452 110.950516 B(8,4,9) = 1.874426 107.396696 D(1,2,3,4) = 0.681236 39.031955 D(1,2,3,5) = -1.380502 -79.096955 D(1,2,3,6) = 2.847006 163.121439 D(1,7,4,3) = 0.629978 36.095078 D(1,7,4,8) = 2.761829 158.241142 D(1,7,4,9) = -1.426337 -81.723092 D(2,1,7,4) = -0.223937 -12.830632 D(2,1,7,10) = -2.358315 -135.121516 D(2,3,4,7) = -0.931338 -53.361715 D(2,3,4,8) = -3.072717 -176.053692 D(2,3,4,9) = 1.156508 66.263005 D(3,2,1,7) = -0.252913 -14.490870 D(3,4,7,10) = 2.830745 162.189770 D(4,3,2,11) = -1.251782 -71.721815 D(5,3,2,11) = 2.969665 170.149275 D(5,3,4,7) = 1.115626 63.920642 D(5,3,4,8) = -1.025753 -58.771335 D(5,3,4,9) = -3.079714 -176.454637 D(6,3,2,11) = 0.913988 52.367669 D(6,3,4,7) = -3.122048 -178.880201 D(6,3,4,8) = 1.019758 58.427822 D(6,3,4,9) = -1.034203 -59.255481 D(7,1,2,11) = 1.665587 95.431124 D(8,4,7,10) = -1.320589 -75.664167 D(9,4,7,10) = 0.774430 44.371599 Current energy : -312.6655401540 Energy change for the previous step: Projected : -0.0225241654 Actual : -0.0153238901 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.61275 1.00000 1 1 0.52624 1.57185 1 2 0.50201 1.79533 1 3 0.50001 1.81534 1 4 0.50000 1.81548 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: -0.0225244497 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.884054 -0.076504 -0.058176 1.825878 2 R(1,7) = 1.860765 -0.180248 -0.118310 1.742455 3 R(2,3) = 1.468974 0.000319 0.002306 1.471280 4 R(2,11) = 1.028835 0.002500 -0.004154 1.024681 5 R(3,4) = 1.525389 -0.012063 -0.012242 1.513146 6 R(3,5) = 1.098512 -0.002689 -0.004072 1.094440 7 R(3,6) = 1.101207 -0.003462 -0.003679 1.097529 8 R(4,7) = 1.474124 -0.021047 0.000174 1.474297 9 R(4,8) = 1.105879 -0.012574 -0.004704 1.101175 10 R(4,9) = 1.107142 -0.016341 -0.005043 1.102099 11 R(7,10) = 1.023078 -0.035937 -0.012628 1.010449 12 B(1,2,3) = 99.986281 0.000165 1.937503 101.923784 13 B(1,2,11) = 106.791062 0.000045 0.633357 107.424420 14 B(1,7,4) = 103.359082 0.000513 5.457091 108.816173 15 B(1,7,10) = 116.866439 0.000216 6.141865 123.008304 16 B(2,1,7) = 96.280649 -0.000025 -0.781566 95.499083 17 B(2,3,4) = 111.434112 -0.000331 -1.641175 109.792937 18 B(2,3,5) = 106.885220 -0.000021 -0.554965 106.330256 19 B(2,3,6) = 112.538925 0.000197 1.336037 113.874961 20 B(3,2,11) = 105.734180 0.000110 0.365823 106.100003 21 B(3,4,7) = 107.059820 -0.000250 -2.369723 104.690097 22 B(3,4,8) = 111.179482 0.000005 0.986061 112.165544 23 B(3,4,9) = 108.164209 0.000318 1.969285 110.133494 24 B(4,3,5) = 108.287743 0.000103 -0.024555 108.263188 25 B(4,3,6) = 109.986552 0.000154 1.487354 111.473906 26 B(4,7,10) = 111.053828 0.000045 0.629501 111.683330 27 B(5,3,6) = 107.494072 -0.000101 -0.707283 106.786790 28 B(7,4,8) = 112.054384 0.000221 1.464284 113.518668 29 B(7,4,9) = 110.950516 -0.000193 -1.078560 109.871955 30 B(8,4,9) = 107.396696 -0.000093 -0.900988 106.495708 31 D(1,2,3,4) = 39.031955 0.000019 0.460801 39.492756 32 D(1,2,3,5) = -79.096955 0.000036 1.685287 -77.411668 33 D(1,2,3,6) = 163.121439 0.000042 2.157306 165.278745 34 D(1,7,4,3) = 36.095078 -0.000034 -4.456044 31.639034 35 D(1,7,4,8) = 158.241142 -0.000040 -3.955154 154.285988 36 D(1,7,4,9) = -81.723092 -0.000063 -4.875298 -86.598390 37 D(2,1,7,4) = -12.830632 0.000048 4.173573 -8.657058 38 D(2,1,7,10) = -135.121516 -0.000083 -6.914301 -142.035817 39 D(2,3,4,7) = -53.361715 0.000083 5.708558 -47.653157 40 D(2,3,4,8) = -176.053692 0.000057 4.878702 -171.174990 41 D(2,3,4,9) = 66.263005 0.000038 4.143318 70.406324 42 D(3,2,1,7) = -14.490870 -0.000060 -3.049003 -17.539873 43 D(3,4,7,10) = 162.189770 0.000109 8.459343 170.649113 44 D(4,3,2,11) = -71.721815 -0.000013 -1.087819 -72.809634 45 D(5,3,2,11) = 170.149275 0.000003 0.136666 170.285941 46 D(5,3,4,7) = 63.920642 0.000048 4.112412 68.033054 47 D(5,3,4,8) = -58.771335 0.000022 3.282556 -55.488778 48 D(5,3,4,9) = -176.454637 0.000003 2.547172 -173.907465 49 D(6,3,2,11) = 52.367669 0.000009 0.608685 52.976354 50 D(6,3,4,7) = -178.880201 0.000053 4.083530 -174.796672 51 D(6,3,4,8) = 58.427822 0.000028 3.253674 61.681496 52 D(6,3,4,9) = -59.255481 0.000009 2.518290 -56.737191 53 D(7,1,2,11) = 95.431124 -0.000015 -1.665785 93.765339 54 D(8,4,7,10) = -75.664167 0.000103 8.960233 -66.703934 55 D(9,4,7,10) = 44.371599 0.000080 8.040089 52.411688 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.66554015 -1.53e-02 2.19e-02 4.20e-03 o 2.24e-01 6.69e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6229947607 0.6837279524 -0.1462997895 N -0.9285306116 -0.9885515329 0.5200036355 C 0.3032351737 -1.6972861570 0.1390658071 C 1.4964978730 -0.7847480332 0.3207531311 H 0.2078873809 -1.9292167548 -0.9262590128 H 0.4451530346 -2.6528086617 0.6600311610 N 1.0990858314 0.4823554143 -0.3196103055 H 2.4184284190 -1.2181557548 -0.0973232447 H 1.6872288461 -0.6186967591 1.3934463921 H 1.7616354911 1.2210045914 -0.1287349408 H -0.9119749647 -0.9193100154 1.5422083537 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.577289654562 0.725780455625 -0.169136997289 N -0.882825505408 -0.946499029703 0.497166427698 C 0.348940279894 -1.655233653840 0.116228599327 C 1.542202979178 -0.742695530024 0.297915923258 H 0.253592487047 -1.887164251661 -0.949096220582 H 0.490858140755 -2.610756158506 0.637193953172 N 1.144790937606 0.524407917463 -0.342447513311 H 2.464133525161 -1.176103251583 -0.120160452496 H 1.732933952226 -0.576644255940 1.370609184322 H 1.807340597290 1.263057094603 -0.151572148587 H -0.866269858576 -0.877257512214 1.519371145892 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:19:28 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.577289654562 0.725780455625 -0.169136997289 55.934937475000 N -0.882825505408 -0.946499029703 0.497166427698 14.003074004780 C 0.348940279894 -1.655233653840 0.116228599327 12.000000000000 C 1.542202979178 -0.742695530024 0.297915923258 12.000000000000 H 0.253592487047 -1.887164251661 -0.949096220582 1.007825032070 H 0.490858140755 -2.610756158506 0.637193953172 1.007825032070 N 1.144790937606 0.524407917463 -0.342447513311 14.003074004780 H 2.464133525161 -1.176103251583 -0.120160452496 1.007825032070 H 1.732933952226 -0.576644255940 1.370609184322 1.007825032070 H 1.807340597290 1.263057094603 -0.151572148587 1.007825032070 H -0.866269858576 -0.877257512214 1.519371145892 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21262 B = 0.12690 C = 0.08533 [cm^-1] Rotational constants: A = 6374.05158 B = 3804.22471 C = 2558.19749 [MHz] Nuclear repulsion = 241.343935357165378 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1935 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4486249246E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.70341623700961 -3.12703e+02 5.15637e-03 @DF-UKS iter 1: -312.67153283586708 3.18834e-02 9.81127e-04 @DF-UKS iter 2: -312.60113169041028 7.04011e-02 6.69008e-03 DIIS @DF-UKS iter 3: -312.67222232869830 -7.10906e-02 8.10978e-04 DIIS @DF-UKS iter 4: -312.67357173271540 -1.34940e-03 3.59781e-04 DIIS @DF-UKS iter 5: -312.67387904769174 -3.07315e-04 5.92349e-05 DIIS @DF-UKS iter 6: -312.67391833739345 -3.92897e-05 2.55606e-05 DIIS @DF-UKS iter 7: -312.67394393251732 -2.55951e-05 4.35690e-05 DIIS @DF-UKS iter 8: -312.67396545327944 -2.15208e-05 2.54804e-05 DIIS @DF-UKS iter 9: -312.67398705472885 -2.16014e-05 2.74150e-05 DIIS @DF-UKS iter 10: -312.67396369731790 2.33574e-05 1.54267e-05 DIIS @DF-UKS iter 11: -312.67396400644003 -3.09122e-07 6.56315e-06 DIIS @DF-UKS iter 12: -312.67396499099698 -9.84557e-07 3.30047e-06 DIIS @DF-UKS iter 13: -312.67396513789777 -1.46901e-07 2.71615e-06 DIIS @DF-UKS iter 14: -312.67396543376987 -2.95872e-07 2.06756e-06 DIIS @DF-UKS iter 15: -312.67396540880492 2.49649e-08 2.59677e-06 DIIS @DF-UKS iter 16: -312.67396522615979 1.82645e-07 1.24724e-06 DIIS @DF-UKS iter 17: -312.67396516411503 6.20448e-08 5.77680e-07 DIIS @DF-UKS iter 18: -312.67396516357593 5.39103e-10 4.03515e-07 DIIS @DF-UKS iter 19: -312.67396516699392 -3.41799e-09 3.30899e-07 DIIS @DF-UKS iter 20: -312.67396516643794 5.55985e-10 2.35533e-07 DIIS @DF-UKS iter 21: -312.67396516149302 4.94492e-09 3.29100e-07 DIIS @DF-UKS iter 22: -312.67396516068294 8.10076e-10 2.11015e-07 DIIS @DF-UKS iter 23: -312.67396516185300 -1.17006e-09 2.51464e-07 DIIS @DF-UKS iter 24: -312.67396515929028 2.56273e-09 2.25527e-07 DIIS @DF-UKS iter 25: -312.67396515874952 5.40751e-10 9.36842e-08 DIIS @DF-UKS iter 26: -312.67396515887981 -1.30285e-10 1.52364e-07 DIIS @DF-UKS iter 27: -312.67396515883115 4.86580e-11 4.99211e-08 DIIS @DF-UKS iter 28: -312.67396515899884 -1.67688e-10 6.06403e-08 DIIS @DF-UKS iter 29: -312.67396515883951 1.59332e-10 3.23191e-08 DIIS @DF-UKS iter 30: -312.67396515878437 5.51381e-11 3.06380e-08 DIIS @DF-UKS iter 31: -312.67396515880114 -1.67688e-11 2.49270e-08 DIIS @DF-UKS iter 32: -312.67396515881870 -1.75646e-11 2.14566e-08 DIIS @DF-UKS iter 33: -312.67396515881086 7.84439e-12 2.20221e-08 DIIS @DF-UKS iter 34: -312.67396515879540 1.54614e-11 1.78111e-08 DIIS @DF-UKS iter 35: -312.67396515879290 2.50111e-12 1.71613e-08 DIIS @DF-UKS iter 36: -312.67396515879369 -7.95808e-13 1.04209e-08 DIIS @DF-UKS iter 37: -312.67396515879352 1.70530e-13 4.98548e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 1.564206542E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.564206542E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.186967 2A -14.147846 3A -10.083185 4A -10.069724 5A -3.382669 6A -2.185709 7A -2.155186 8A -2.150034 9A -0.848440 10A -0.791856 11A -0.651689 12A -0.544345 13A -0.460062 14A -0.412306 15A -0.392760 16A -0.354956 17A -0.322629 18A -0.319470 19A -0.272687 20A -0.228308 21A -0.202190 22A -0.160277 23A -0.147938 24A -0.130405 Alpha Virtual: 25A -0.112260 26A -0.055235 27A -0.041001 28A 0.007296 29A 0.012189 30A 0.019974 31A 0.042233 32A 0.055359 33A 0.059191 34A 0.060390 35A 0.081524 36A 0.087426 37A 0.089832 38A 0.106219 39A 0.128917 40A 0.144862 41A 0.148248 42A 0.159769 43A 0.176750 44A 0.177322 45A 0.186224 46A 0.195664 47A 0.210445 48A 0.230593 49A 0.233971 50A 0.244131 51A 0.249717 52A 0.264595 53A 0.267975 54A 0.278779 55A 0.293068 56A 0.319775 57A 0.339629 58A 0.359907 59A 0.603936 60A 0.626227 61A 0.645577 62A 0.657699 63A 0.671207 64A 0.695358 65A 0.699785 66A 0.745575 67A 0.773666 68A 0.788844 69A 0.868178 70A 0.898817 71A 0.922146 72A 0.940770 73A 0.960197 74A 0.967136 75A 1.010571 76A 1.032432 77A 1.051587 78A 1.062225 79A 1.090846 80A 1.113857 81A 1.153726 82A 1.194920 83A 1.294835 84A 1.331746 85A 1.366588 86A 1.425247 87A 1.493568 88A 1.579417 89A 1.600182 90A 1.631336 91A 1.696858 92A 1.706291 93A 1.816056 94A 1.879886 95A 1.895230 96A 1.936844 97A 1.994317 98A 2.043291 99A 2.079993 100A 2.127090 101A 2.179362 102A 2.233192 103A 2.302304 104A 2.377893 105A 2.405763 106A 2.471675 107A 2.501707 108A 2.580421 109A 2.620861 110A 2.664622 111A 2.673761 112A 2.714447 113A 2.731373 114A 2.817808 115A 2.929561 116A 2.933641 117A 2.950257 118A 3.062493 119A 3.376889 120A 3.404869 121A 3.492162 122A 3.508626 123A 3.550134 124A 3.637966 125A 4.186284 126A 4.228757 127A 4.464156 128A 4.773730 129A 5.567176 130A 37.646824 Beta Occupied: 1A -14.186967 2A -14.147846 3A -10.083185 4A -10.069724 5A -3.382669 6A -2.185709 7A -2.155185 8A -2.150035 9A -0.848440 10A -0.791856 11A -0.651689 12A -0.544345 13A -0.460062 14A -0.412306 15A -0.392760 16A -0.354956 17A -0.322629 18A -0.319470 19A -0.272687 20A -0.228308 21A -0.202188 22A -0.160277 23A -0.147938 24A -0.130405 Beta Virtual: 25A -0.112260 26A -0.055235 27A -0.041001 28A 0.007296 29A 0.012189 30A 0.019974 31A 0.042233 32A 0.055359 33A 0.059191 34A 0.060390 35A 0.081524 36A 0.087426 37A 0.089832 38A 0.106219 39A 0.128917 40A 0.144862 41A 0.148248 42A 0.159769 43A 0.176750 44A 0.177322 45A 0.186225 46A 0.195664 47A 0.210446 48A 0.230593 49A 0.233971 50A 0.244131 51A 0.249717 52A 0.264596 53A 0.267975 54A 0.278779 55A 0.293068 56A 0.319775 57A 0.339629 58A 0.359907 59A 0.603936 60A 0.626227 61A 0.645577 62A 0.657700 63A 0.671207 64A 0.695359 65A 0.699785 66A 0.745575 67A 0.773666 68A 0.788844 69A 0.868178 70A 0.898817 71A 0.922146 72A 0.940771 73A 0.960197 74A 0.967137 75A 1.010571 76A 1.032432 77A 1.051587 78A 1.062225 79A 1.090846 80A 1.113858 81A 1.153726 82A 1.194920 83A 1.294836 84A 1.331746 85A 1.366588 86A 1.425247 87A 1.493568 88A 1.579417 89A 1.600182 90A 1.631336 91A 1.696858 92A 1.706292 93A 1.816056 94A 1.879886 95A 1.895230 96A 1.936844 97A 1.994317 98A 2.043291 99A 2.079993 100A 2.127090 101A 2.179362 102A 2.233192 103A 2.302304 104A 2.377893 105A 2.405763 106A 2.471675 107A 2.501707 108A 2.580421 109A 2.620861 110A 2.664622 111A 2.673761 112A 2.714447 113A 2.731373 114A 2.817808 115A 2.929561 116A 2.933641 117A 2.950257 118A 3.062493 119A 3.376889 120A 3.404870 121A 3.492162 122A 3.508627 123A 3.550133 124A 3.637966 125A 4.186284 126A 4.228758 127A 4.464156 128A 4.773730 129A 5.567176 130A 37.646825 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.67396515879352 => Energetics <= Nuclear Repulsion Energy = 241.3439353571653783 One-Electron Energy = -952.8075056621637486 Two-Electron Energy = 438.9241452788361357 DFT Exchange-Correlation Energy = -40.1345401326312725 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6739651587935214 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 18.5695 Y: -21.9106 Z: 5.9868 Electronic Dipole Moment: [e a0] X: -18.2268 Y: 22.7066 Z: -5.5496 Dipole Moment: [e a0] X: 0.3428 Y: 0.7960 Z: 0.4371 Total: 0.9706 Dipole Moment: [D] X: 0.8712 Y: 2.0231 Z: 1.1111 Total: 2.4671 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:22:27 2018 Module time: user time = 375.69 seconds = 6.26 minutes system time = 3.03 seconds = 0.05 minutes total time = 179 seconds = 2.98 minutes Total time: user time = 3574.50 seconds = 59.58 minutes system time = 17.20 seconds = 0.29 minutes total time = 1421 seconds = 23.68 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:22:27 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.577289654562 0.725780455625 -0.169136997289 55.934937475000 N -0.882825505408 -0.946499029703 0.497166427698 14.003074004780 C 0.348940279894 -1.655233653840 0.116228599327 12.000000000000 C 1.542202979178 -0.742695530024 0.297915923258 12.000000000000 H 0.253592487047 -1.887164251661 -0.949096220582 1.007825032070 H 0.490858140755 -2.610756158506 0.637193953172 1.007825032070 N 1.144790937606 0.524407917463 -0.342447513311 14.003074004780 H 2.464133525161 -1.176103251583 -0.120160452496 1.007825032070 H 1.732933952226 -0.576644255940 1.370609184322 1.007825032070 H 1.807340597290 1.263057094603 -0.151572148587 1.007825032070 H -0.866269858576 -0.877257512214 1.519371145892 1.007825032070 Nuclear repulsion = 241.343935357165378 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1935 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.135836759148 -0.106990941540 0.025039349403 2 0.013195576714 0.107895419915 -0.039245965798 3 0.013942396552 -0.017525646973 0.004640737311 4 0.002223286735 0.001731940181 0.004064709144 5 -0.001424952771 0.001711410387 0.001586287467 6 0.002264908072 0.000770852360 -0.002411823730 7 -0.158583043298 0.019818552930 -0.005054744058 8 -0.000726708243 -0.002230812840 0.002905509577 9 -0.000373360345 -0.000332098142 -0.000564229352 10 -0.005972237518 -0.002937876154 0.010017309054 11 -0.000080021526 -0.002192323687 -0.001230437333 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:22:37 2018 Module time: user time = 22.66 seconds = 0.38 minutes system time = 0.31 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 3597.16 seconds = 59.95 minutes system time = 17.51 seconds = 0.29 minutes total time = 1431 seconds = 23.85 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.125906516530 0.100636373356 -0.019259091681 2 -0.013263014577 -0.102981129274 0.042081362142 3 -0.011058728117 0.022210980736 -0.004213941539 4 -0.003781279842 -0.001429127193 -0.000239435531 5 -0.000047816719 0.000117129297 0.000030011214 6 0.000024059016 -0.000072959190 0.000017290705 7 0.157270389245 -0.019939114146 -0.015712019003 8 0.000062443853 -0.000040183454 0.000000714859 9 0.000028113827 -0.000015583142 0.000023395579 10 -0.003715206313 -0.000891496050 -0.000043268047 11 0.000387556036 0.002405109167 -0.002685018679 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.009930242618 -0.006354568184 0.005780257721 2 -0.000067437863 0.004914290641 0.002835396344 3 0.002883668435 0.004685333764 0.000426795772 4 -0.001557993106 0.000302812988 0.003825273613 5 -0.001472769491 0.001828539685 0.001616298681 6 0.002288967088 0.000697893170 -0.002394533024 7 -0.001312654053 -0.000120561216 -0.020766763061 8 -0.000664264390 -0.002270996293 0.002906224436 9 -0.000345246518 -0.000347681284 -0.000540833773 10 -0.009687443831 -0.003829372205 0.009974041007 11 0.000307534511 0.000212785480 -0.003915456012 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.0909193465 1.3715262937 -0.3196226038 N -1.6682984283 -1.7886239512 0.9395083908 C 0.6594015657 -3.1279382917 0.2196402215 C 2.9143412720 -1.4034911519 0.5629795056 H 0.4792203499 -3.5662236034 -1.7935319307 H 0.9275874561 -4.9336141393 1.2041220650 N 2.1633413515 0.9909873459 -0.6471320150 H 4.6565375174 -2.2225130495 -0.2270703472 H 3.2747705761 -1.0896997198 2.5900759936 H 3.4153787577 2.3868319990 -0.2864298502 H -1.6370127899 -1.6577764461 2.8711953599 0.0099302426 -0.0063545682 0.0057802577 -0.0000674379 0.0049142906 0.0028353963 0.0028836684 0.0046853338 0.0004267958 -0.0015579931 0.0003028130 0.0038252736 -0.0014727695 0.0018285397 0.0016162987 0.0022889671 0.0006978932 -0.0023945330 -0.0013126541 -0.0001205612 -0.0207667631 -0.0006642644 -0.0022709963 0.0029062244 -0.0003452465 -0.0003476813 -0.0005408338 -0.0096874438 -0.0038293722 0.0099740410 0.0003075345 0.0002127855 -0.0039154560 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.450410 1.825878 R(1,7) = 3.292763 1.742455 R(2,3) = 2.780317 1.471280 R(2,11) = 1.936366 1.024681 R(3,4) = 2.859432 1.513146 R(3,5) = 2.068193 1.094440 R(3,6) = 2.074028 1.097529 R(4,7) = 2.786018 1.474297 R(4,8) = 2.080919 1.101175 R(4,9) = 2.082665 1.102099 R(7,10) = 1.909473 1.010449 B(1,2,3) = 1.778906 101.923784 B(1,2,11) = 1.874910 107.424420 B(1,7,4) = 1.899200 108.816173 B(1,7,10) = 2.146900 123.008304 B(2,1,7) = 1.666773 95.499083 B(2,3,4) = 1.916248 109.792937 B(2,3,5) = 1.855813 106.330256 B(2,3,6) = 1.987493 113.874961 B(3,2,11) = 1.851794 106.100003 B(3,4,7) = 1.827187 104.690097 B(3,4,8) = 1.957658 112.165544 B(3,4,9) = 1.922192 110.133494 B(4,3,5) = 1.889549 108.263188 B(4,3,6) = 1.945587 111.473906 B(4,7,10) = 1.949242 111.683330 B(5,3,6) = 1.863781 106.786790 B(7,4,8) = 1.981275 113.518668 B(7,4,9) = 1.917627 109.871955 B(8,4,9) = 1.858701 106.495708 D(1,2,3,4) = 0.689279 39.492756 D(1,2,3,5) = -1.351088 -77.411668 D(1,2,3,6) = 2.884658 165.278745 D(1,7,4,3) = 0.552205 31.639034 D(1,7,4,8) = 2.692798 154.285988 D(1,7,4,9) = -1.511427 -86.598390 D(2,1,7,4) = -0.151094 -8.657058 D(2,1,7,10) = -2.478993 -142.035817 D(2,3,4,7) = -0.831704 -47.653157 D(2,3,4,8) = -2.987567 -171.174990 D(2,3,4,9) = 1.228822 70.406324 D(3,2,1,7) = -0.306129 -17.539873 D(3,4,7,10) = 2.978389 170.649113 D(4,3,2,11) = -1.270768 -72.809634 D(5,3,2,11) = 2.972050 170.285941 D(5,3,4,7) = 1.187401 68.033054 D(5,3,4,8) = -0.968462 -55.488778 D(5,3,4,9) = -3.035258 -173.907465 D(6,3,2,11) = 0.924612 52.976354 D(6,3,4,7) = -3.050777 -174.796672 D(6,3,4,8) = 1.076545 61.681496 D(6,3,4,9) = -0.990251 -56.737191 D(7,1,2,11) = 1.636514 93.765339 D(8,4,7,10) = -1.164203 -66.703934 D(9,4,7,10) = 0.914757 52.411688 Current energy : -312.6739651588 Energy change for the previous step: Projected : -0.0225244497 Actual : -0.0084250048 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.49093 Projected energy change by RFO approximation: -0.0100193261 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.825878 0.059446 -0.000693 1.825186 2 R(1,7) = 1.742455 0.078508 -0.006194 1.736261 3 R(2,3) = 1.471280 0.005753 0.004034 1.475315 4 R(2,11) = 1.024681 0.031422 0.000776 1.025457 5 R(3,4) = 1.513146 0.050141 0.005424 1.518570 6 R(3,5) = 1.094440 0.015105 -0.000131 1.094309 7 R(3,6) = 1.097529 0.012275 -0.000307 1.097221 8 R(4,7) = 1.474297 -0.003774 0.003153 1.477450 9 R(4,8) = 1.101175 0.006472 -0.000237 1.100938 10 R(4,9) = 1.102099 0.005363 -0.000756 1.101342 11 R(7,10) = 1.010449 0.059659 0.003091 1.013540 12 B(1,2,3) = 101.923784 0.000135 1.954765 103.878549 13 B(1,2,11) = 107.424420 -0.000019 0.033421 107.457841 14 B(1,7,4) = 108.816173 0.000011 2.684379 111.500552 15 B(1,7,10) = 123.008304 0.000289 5.992712 129.001016 16 B(2,1,7) = 95.499083 -0.000155 -1.408976 94.090108 17 B(2,3,4) = 109.792937 -0.000068 0.344636 110.137572 18 B(2,3,5) = 106.330256 0.000038 0.158633 106.488888 19 B(2,3,6) = 113.874961 -0.000051 -0.506618 113.368343 20 B(3,2,11) = 106.100003 0.000050 -0.386198 105.713806 21 B(3,4,7) = 104.690097 0.000198 0.027205 104.717302 22 B(3,4,8) = 112.165544 -0.000029 0.583058 112.748601 23 B(3,4,9) = 110.133494 0.000042 0.296606 110.430099 24 B(4,3,5) = 108.263188 -0.000056 -0.439501 107.823687 25 B(4,3,6) = 111.473906 0.000145 0.734169 112.208075 26 B(4,7,10) = 111.683330 0.000185 0.018059 111.701389 27 B(5,3,6) = 106.786790 -0.000014 -0.356439 106.430350 28 B(7,4,8) = 113.518668 -0.000110 -0.818893 112.699775 29 B(7,4,9) = 109.871955 -0.000171 -0.089641 109.782314 30 B(8,4,9) = 106.495708 0.000065 0.011237 106.506945 31 D(1,2,3,4) = 39.492756 -0.000011 -2.362863 37.129893 32 D(1,2,3,5) = -77.411668 0.000007 -2.108694 -79.520363 33 D(1,2,3,6) = 165.278745 0.000012 -1.493817 163.784928 34 D(1,7,4,3) = 31.639034 -0.000051 -4.297948 27.341086 35 D(1,7,4,8) = 154.285988 -0.000043 -4.039734 150.246254 36 D(1,7,4,9) = -86.598390 -0.000068 -4.616328 -91.214718 37 D(2,1,7,4) = -8.657058 0.000046 2.571734 -6.085324 38 D(2,1,7,10) = -142.035817 -0.000098 -10.189360 -152.225178 39 D(2,3,4,7) = -47.653157 0.000032 5.427555 -42.225602 40 D(2,3,4,8) = -171.174990 0.000036 6.075841 -165.099149 41 D(2,3,4,9) = 70.406324 0.000016 5.484128 75.890452 42 D(3,2,1,7) = -17.539873 -0.000033 -0.196145 -17.736018 43 D(3,4,7,10) = 170.649113 0.000090 8.915427 179.564540 44 D(4,3,2,11) = -72.809634 -0.000023 -3.048449 -75.858083 45 D(5,3,2,11) = 170.285941 -0.000004 -2.794280 167.491661 46 D(5,3,4,7) = 68.033054 0.000027 5.555316 73.588370 47 D(5,3,4,8) = -55.488778 0.000031 6.203602 -49.285177 48 D(5,3,4,9) = -173.907465 0.000011 5.611889 -168.295576 49 D(6,3,2,11) = 52.976354 0.000000 -2.179403 50.796952 50 D(6,3,4,7) = -174.796672 0.000034 5.268650 -169.528021 51 D(6,3,4,8) = 61.681496 0.000039 5.916936 67.598432 52 D(6,3,4,9) = -56.737191 0.000018 5.325223 -51.411967 53 D(7,1,2,11) = 93.765339 -0.000009 0.223570 93.988909 54 D(8,4,7,10) = -66.703934 0.000098 9.173642 -57.530292 55 D(9,4,7,10) = 52.411688 0.000073 8.597048 61.008736 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.67396516 -8.43e-03 9.53e-03 2.95e-03 o 1.78e-01 6.57e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6847624722 0.6925238001 -0.0918333723 N -0.8637664261 -0.9987731559 0.5705672304 C 0.3828242788 -1.6730738845 0.1608314864 C 1.5519112838 -0.7077005973 0.2465381475 H 0.2545719366 -1.9513899717 -0.8896942307 H 0.5735529231 -2.6049710459 0.7077175109 N 1.0330594582 0.5601932156 -0.3067228345 H 2.4437742132 -1.0707052911 -0.2871963502 H 1.8531957690 -0.5609656567 1.2956576793 H 1.7357410327 1.2904758033 -0.2929496559 H -0.8216941164 -0.9347213916 1.5931562906 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.626613402574 0.708774637163 -0.140871035828 N -0.805617356460 -0.982522318791 0.521529566879 C 0.440973348421 -1.656823047418 0.111793822847 C 1.610060353413 -0.691449760167 0.197500483892 H 0.312721006260 -1.935139134630 -0.938731894276 H 0.631701992748 -2.588720208838 0.658679847320 N 1.091208527838 0.576444052655 -0.355760498064 H 2.501923282862 -1.054454454033 -0.336234013770 H 1.911344838618 -0.544714819561 1.246620015704 H 1.793890102390 1.306726640443 -0.341987319508 H -0.763545046756 -0.918470554507 1.544118626994 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:25:29 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.626613402574 0.708774637163 -0.140871035828 55.934937475000 N -0.805617356460 -0.982522318791 0.521529566879 14.003074004780 C 0.440973348421 -1.656823047418 0.111793822847 12.000000000000 C 1.610060353413 -0.691449760167 0.197500483892 12.000000000000 H 0.312721006260 -1.935139134630 -0.938731894276 1.007825032070 H 0.631701992748 -2.588720208838 0.658679847320 1.007825032070 N 1.091208527838 0.576444052655 -0.355760498064 14.003074004780 H 2.501923282862 -1.054454454033 -0.336234013770 1.007825032070 H 1.911344838618 -0.544714819561 1.246620015704 1.007825032070 H 1.793890102390 1.306726640443 -0.341987319508 1.007825032070 H -0.763545046756 -0.918470554507 1.544118626994 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21490 B = 0.12385 C = 0.08386 [cm^-1] Rotational constants: A = 6442.46980 B = 3713.03051 C = 2513.99603 [MHz] Nuclear repulsion = 240.479523794940746 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1935 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4551601455E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.66761167071979 -3.12668e+02 3.13218e-03 @DF-UKS iter 1: -312.67764451384181 -1.00328e-02 6.56129e-04 @DF-UKS iter 2: -312.64877843506923 2.88661e-02 4.30189e-03 DIIS @DF-UKS iter 3: -312.67820840039309 -2.94300e-02 5.00110e-04 DIIS @DF-UKS iter 4: -312.67859869333057 -3.90293e-04 2.71505e-04 DIIS @DF-UKS iter 5: -312.67875603595564 -1.57343e-04 4.79266e-05 DIIS @DF-UKS iter 6: -312.67877292670318 -1.68907e-05 2.17967e-05 DIIS @DF-UKS iter 7: -312.67878026061373 -7.33391e-06 1.87579e-05 DIIS @DF-UKS iter 8: -312.67878236030026 -2.09969e-06 1.05620e-05 DIIS @DF-UKS iter 9: -312.67878332557717 -9.65277e-07 4.08999e-06 DIIS @DF-UKS iter 10: -312.67878366246072 -3.36884e-07 1.83777e-06 DIIS @DF-UKS iter 11: -312.67878408804813 -4.25587e-07 2.48837e-06 DIIS @DF-UKS iter 12: -312.67878396211182 1.25936e-07 2.13463e-06 DIIS @DF-UKS iter 13: -312.67878375635189 2.05760e-07 2.31826e-06 DIIS @DF-UKS iter 14: -312.67878380459717 -4.82453e-08 5.99592e-07 DIIS @DF-UKS iter 15: -312.67878381833759 -1.37404e-08 6.64439e-07 DIIS @DF-UKS iter 16: -312.67878379745821 2.08794e-08 5.42335e-07 DIIS @DF-UKS iter 17: -312.67878378700436 1.04538e-08 4.42816e-07 DIIS @DF-UKS iter 18: -312.67878378537671 1.62765e-09 2.49237e-07 DIIS @DF-UKS iter 19: -312.67878378549352 -1.16813e-10 8.32869e-08 DIIS @DF-UKS iter 20: -312.67878378584226 -3.48734e-10 7.61694e-08 DIIS @DF-UKS iter 21: -312.67878378568520 1.57058e-10 7.00999e-08 DIIS @DF-UKS iter 22: -312.67878378533470 3.50497e-10 1.83857e-07 DIIS @DF-UKS iter 23: -312.67878378549312 -1.58423e-10 7.82710e-08 DIIS @DF-UKS iter 24: -312.67878378554474 -5.16138e-11 7.95128e-08 DIIS @DF-UKS iter 25: -312.67878378524870 2.96041e-10 4.28899e-08 DIIS @DF-UKS iter 26: -312.67878378517855 7.01448e-11 2.92446e-08 DIIS @DF-UKS iter 27: -312.67878378518117 -2.61480e-12 2.75921e-08 DIIS @DF-UKS iter 28: -312.67878378519674 -1.55751e-11 2.56723e-08 DIIS @DF-UKS iter 29: -312.67878378519089 5.85487e-12 2.46511e-08 DIIS @DF-UKS iter 30: -312.67878378518145 9.43601e-12 3.44303e-08 DIIS @DF-UKS iter 31: -312.67878378517224 9.20863e-12 2.21954e-08 DIIS @DF-UKS iter 32: -312.67878378515729 1.49498e-11 1.91058e-08 DIIS @DF-UKS iter 33: -312.67878378516303 -5.74119e-12 1.33525e-08 DIIS @DF-UKS iter 34: -312.67878378516514 -2.10321e-12 9.97831e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 8.483027614E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 8.483027614E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.188703 2A -14.147082 3A -10.083418 4A -10.069493 5A -3.379596 6A -2.182583 7A -2.151420 8A -2.147359 9A -0.845679 10A -0.789037 11A -0.650510 12A -0.543242 13A -0.458643 14A -0.414122 15A -0.387847 16A -0.354326 17A -0.325162 18A -0.317559 19A -0.272377 20A -0.226094 21A -0.200766 22A -0.157201 23A -0.144356 24A -0.128257 Alpha Virtual: 25A -0.106040 26A -0.053911 27A -0.041005 28A 0.009107 29A 0.011919 30A 0.020435 31A 0.042426 32A 0.055276 33A 0.058505 34A 0.061094 35A 0.083197 36A 0.088213 37A 0.091732 38A 0.107212 39A 0.127480 40A 0.144551 41A 0.147935 42A 0.161720 43A 0.175280 44A 0.179946 45A 0.186172 46A 0.194396 47A 0.208016 48A 0.229707 49A 0.233610 50A 0.245964 51A 0.252411 52A 0.268185 53A 0.268869 54A 0.279691 55A 0.292089 56A 0.317613 57A 0.340632 58A 0.360362 59A 0.604007 60A 0.629665 61A 0.646817 62A 0.661342 63A 0.673789 64A 0.690814 65A 0.700049 66A 0.740801 67A 0.773518 68A 0.776728 69A 0.867925 70A 0.896891 71A 0.916398 72A 0.936593 73A 0.966931 74A 0.970847 75A 1.015273 76A 1.034159 77A 1.052005 78A 1.077446 79A 1.083603 80A 1.109729 81A 1.156782 82A 1.202533 83A 1.300412 84A 1.323417 85A 1.364311 86A 1.418625 87A 1.496549 88A 1.570660 89A 1.605853 90A 1.641263 91A 1.692455 92A 1.707606 93A 1.814457 94A 1.878032 95A 1.900783 96A 1.943312 97A 1.986178 98A 2.036173 99A 2.069786 100A 2.127175 101A 2.195530 102A 2.237795 103A 2.292342 104A 2.354141 105A 2.413782 106A 2.472149 107A 2.498240 108A 2.581060 109A 2.625165 110A 2.659045 111A 2.666092 112A 2.704988 113A 2.742849 114A 2.813110 115A 2.929844 116A 2.931905 117A 2.941043 118A 3.060977 119A 3.371059 120A 3.408849 121A 3.501457 122A 3.513013 123A 3.541690 124A 3.630749 125A 4.183897 126A 4.232722 127A 4.462359 128A 4.770540 129A 5.529106 130A 37.681020 Beta Occupied: 1A -14.188703 2A -14.147082 3A -10.083418 4A -10.069493 5A -3.379596 6A -2.182584 7A -2.151420 8A -2.147360 9A -0.845679 10A -0.789037 11A -0.650510 12A -0.543242 13A -0.458643 14A -0.414122 15A -0.387847 16A -0.354326 17A -0.325162 18A -0.317559 19A -0.272377 20A -0.226094 21A -0.200765 22A -0.157201 23A -0.144356 24A -0.128258 Beta Virtual: 25A -0.106040 26A -0.053911 27A -0.041005 28A 0.009107 29A 0.011920 30A 0.020435 31A 0.042426 32A 0.055276 33A 0.058505 34A 0.061094 35A 0.083197 36A 0.088213 37A 0.091732 38A 0.107212 39A 0.127480 40A 0.144551 41A 0.147935 42A 0.161721 43A 0.175280 44A 0.179946 45A 0.186172 46A 0.194396 47A 0.208016 48A 0.229707 49A 0.233610 50A 0.245964 51A 0.252411 52A 0.268185 53A 0.268869 54A 0.279691 55A 0.292089 56A 0.317613 57A 0.340633 58A 0.360362 59A 0.604007 60A 0.629665 61A 0.646817 62A 0.661343 63A 0.673789 64A 0.690814 65A 0.700049 66A 0.740801 67A 0.773518 68A 0.776728 69A 0.867925 70A 0.896891 71A 0.916398 72A 0.936593 73A 0.966931 74A 0.970847 75A 1.015273 76A 1.034159 77A 1.052005 78A 1.077446 79A 1.083603 80A 1.109729 81A 1.156782 82A 1.202533 83A 1.300412 84A 1.323417 85A 1.364311 86A 1.418625 87A 1.496549 88A 1.570660 89A 1.605853 90A 1.641263 91A 1.692456 92A 1.707607 93A 1.814457 94A 1.878032 95A 1.900783 96A 1.943313 97A 1.986178 98A 2.036173 99A 2.069786 100A 2.127175 101A 2.195530 102A 2.237795 103A 2.292342 104A 2.354141 105A 2.413782 106A 2.472149 107A 2.498240 108A 2.581060 109A 2.625165 110A 2.659045 111A 2.666092 112A 2.704988 113A 2.742849 114A 2.813110 115A 2.929844 116A 2.931905 117A 2.941043 118A 3.060977 119A 3.371059 120A 3.408849 121A 3.501457 122A 3.513013 123A 3.541690 124A 3.630749 125A 4.183897 126A 4.232722 127A 4.462359 128A 4.770540 129A 5.529106 130A 37.681020 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.67878378516514 => Energetics <= Nuclear Repulsion Energy = 240.4795237949407465 One-Electron Energy = -951.1691734478686158 Two-Electron Energy = 438.1348283070257139 DFT Exchange-Correlation Energy = -40.1239624392629892 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6787837851651375 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 20.1588 Y: -21.4041 Z: 4.9032 Electronic Dipole Moment: [e a0] X: -19.8082 Y: 22.1838 Z: -4.5873 Dipole Moment: [e a0] X: 0.3506 Y: 0.7797 Z: 0.3160 Total: 0.9114 Dipole Moment: [D] X: 0.8911 Y: 1.9818 Z: 0.8031 Total: 2.3165 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:28:11 2018 Module time: user time = 341.50 seconds = 5.69 minutes system time = 2.63 seconds = 0.04 minutes total time = 162 seconds = 2.70 minutes Total time: user time = 4613.60 seconds = 76.89 minutes system time = 20.80 seconds = 0.35 minutes total time = 1765 seconds = 29.42 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:28:11 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.626613402574 0.708774637163 -0.140871035828 55.934937475000 N -0.805617356460 -0.982522318791 0.521529566879 14.003074004780 C 0.440973348421 -1.656823047418 0.111793822847 12.000000000000 C 1.610060353413 -0.691449760167 0.197500483892 12.000000000000 H 0.312721006260 -1.935139134630 -0.938731894276 1.007825032070 H 0.631701992748 -2.588720208838 0.658679847320 1.007825032070 N 1.091208527838 0.576444052655 -0.355760498064 14.003074004780 H 2.501923282862 -1.054454454033 -0.336234013770 1.007825032070 H 1.911344838618 -0.544714819561 1.246620015704 1.007825032070 H 1.793890102390 1.306726640443 -0.341987319508 1.007825032070 H -0.763545046756 -0.918470554507 1.544118626994 1.007825032070 Nuclear repulsion = 240.479523794940746 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1935 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.140764803649 -0.098170931311 0.017522253780 2 0.003415256853 0.104927910728 -0.038944145334 3 0.014382872521 -0.016372111255 0.006840593793 4 0.003678546669 0.000147377497 0.001588741854 5 -0.000636961233 0.001484580810 0.001816116370 6 0.001037956806 -0.000076283812 -0.002662729952 7 -0.162113862439 0.013737537822 0.004372481737 8 0.000421565504 -0.001157863801 0.002114982168 9 -0.000351376697 -0.000758435412 -0.000993960853 10 -0.001217446518 -0.001619387367 0.008564030459 11 0.000951886410 -0.002070746808 -0.000529446710 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:28:20 2018 Module time: user time = 21.89 seconds = 0.36 minutes system time = 0.35 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 4635.49 seconds = 77.26 minutes system time = 21.15 seconds = 0.35 minutes total time = 1774 seconds = 29.57 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.136530992235 0.095147193517 -0.013872866228 2 -0.005860984653 -0.099631644016 0.039260648833 3 -0.010734593984 0.018668717686 -0.002983836052 4 -0.000781649135 -0.002527205096 0.000230005295 5 -0.000037856774 0.000082058508 0.000020814047 6 0.000024251312 -0.000061868873 0.000014756245 7 0.156375378471 -0.013175969129 -0.020417200918 8 0.000059200408 -0.000034396813 -0.000004058222 9 0.000041570803 -0.000017995165 0.000023696091 10 -0.002689420390 -0.000709004559 0.000221239572 11 0.000135096143 0.002260113886 -0.002493198439 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004233811414 -0.003023737794 0.003649387553 2 -0.002445727800 0.005296266712 0.000316503498 3 0.003648278537 0.002296606431 0.003856757741 4 0.002896897534 -0.002379827599 0.001818747149 5 -0.000674818007 0.001566639318 0.001836930417 6 0.001062208119 -0.000138152685 -0.002647973707 7 -0.005738483967 0.000561568693 -0.016044719181 8 0.000480765912 -0.001192260614 0.002110923946 9 -0.000309805894 -0.000776430578 -0.000970264762 10 -0.003906866908 -0.002328391925 0.008785270031 11 0.001086982553 0.000189367078 -0.003022645149 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1841277221 1.3393899542 -0.2662076778 N -1.5223961716 -1.8566981020 0.9855480516 C 0.8333188604 -3.1309418103 0.2112597085 C 3.0425731254 -1.3066506814 0.3732218257 H 0.5909570578 -3.6568829935 -1.7739461924 H 1.1937437639 -4.8919722294 1.2447245207 N 2.0620852715 1.0893213904 -0.6722899102 H 4.7279498101 -1.9926301377 -0.6353902026 H 3.6119182905 -1.0293618295 2.3557704215 H 3.3899610060 2.4693554810 -0.6462623748 H -1.4428910285 -1.7356578091 2.9179613217 0.0042338114 -0.0030237378 0.0036493876 -0.0024457278 0.0052962667 0.0003165035 0.0036482785 0.0022966064 0.0038567577 0.0028968975 -0.0023798276 0.0018187471 -0.0006748180 0.0015666393 0.0018369304 0.0010622081 -0.0001381527 -0.0026479737 -0.0057384840 0.0005615687 -0.0160447192 0.0004807659 -0.0011922606 0.0021109239 -0.0003098059 -0.0007764306 -0.0009702648 -0.0039068669 -0.0023283919 0.0087852700 0.0010869826 0.0001893671 -0.0030226451 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.449101 1.825186 R(1,7) = 3.281057 1.736261 R(2,3) = 2.787941 1.475315 R(2,11) = 1.937832 1.025457 R(3,4) = 2.869682 1.518570 R(3,5) = 2.067945 1.094309 R(3,6) = 2.073447 1.097221 R(4,7) = 2.791977 1.477450 R(4,8) = 2.080471 1.100938 R(4,9) = 2.081236 1.101342 R(7,10) = 1.915313 1.013540 B(1,2,3) = 1.813023 103.878549 B(1,2,11) = 1.875493 107.457841 B(1,7,4) = 1.946052 111.500552 B(1,7,10) = 2.251492 129.001016 B(2,1,7) = 1.642182 94.090108 B(2,3,4) = 1.922263 110.137572 B(2,3,5) = 1.858582 106.488888 B(2,3,6) = 1.978651 113.368343 B(3,2,11) = 1.845054 105.713806 B(3,4,7) = 1.827662 104.717302 B(3,4,8) = 1.967834 112.748601 B(3,4,9) = 1.927369 110.430099 B(4,3,5) = 1.881878 107.823687 B(4,3,6) = 1.958400 112.208075 B(4,7,10) = 1.949557 111.701389 B(5,3,6) = 1.857560 106.430350 B(7,4,8) = 1.966982 112.699775 B(7,4,9) = 1.916063 109.782314 B(8,4,9) = 1.858897 106.506945 D(1,2,3,4) = 0.648039 37.129893 D(1,2,3,5) = -1.387892 -79.520363 D(1,2,3,6) = 2.858586 163.784928 D(1,7,4,3) = 0.477192 27.341086 D(1,7,4,8) = 2.622292 150.246254 D(1,7,4,9) = -1.591997 -91.214718 D(2,1,7,4) = -0.106209 -6.085324 D(2,1,7,10) = -2.656831 -152.225178 D(2,3,4,7) = -0.736976 -42.225602 D(2,3,4,8) = -2.881524 -165.099149 D(2,3,4,9) = 1.324538 75.890452 D(3,2,1,7) = -0.309552 -17.736018 D(3,4,7,10) = 3.133992 179.564540 D(4,3,2,11) = -1.323973 -75.858083 D(5,3,2,11) = 2.923281 167.491661 D(5,3,4,7) = 1.284359 73.588370 D(5,3,4,8) = -0.860189 -49.285177 D(5,3,4,9) = -2.937312 -168.295576 D(6,3,2,11) = 0.886574 50.796952 D(6,3,4,7) = -2.958822 -169.528021 D(6,3,4,8) = 1.179815 67.598432 D(6,3,4,9) = -0.897308 -51.411967 D(7,1,2,11) = 1.640416 93.988909 D(8,4,7,10) = -1.004093 -57.530292 D(9,4,7,10) = 1.064803 61.008736 Current energy : -312.6787837852 Energy change for the previous step: Projected : -0.0100193261 Actual : -0.0048186264 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.57625 1.00000 1 1 0.51366 1.41747 1 2 0.50057 1.52765 1 3 0.50000 1.53270 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0005630133 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.825186 0.041148 0.010272 1.835457 2 R(1,7) = 1.736261 0.037865 0.001741 1.738002 3 R(2,3) = 1.475315 -0.014422 -0.003148 1.472167 4 R(2,11) = 1.025457 0.023928 0.003449 1.028905 5 R(3,4) = 1.518570 0.032865 0.008525 1.527095 6 R(3,5) = 1.094309 0.017083 0.003082 1.097391 7 R(3,6) = 1.097221 0.008517 0.000477 1.097698 8 R(4,7) = 1.477450 -0.027421 -0.003988 1.473463 9 R(4,8) = 1.100938 0.002136 0.000941 1.101879 10 R(4,9) = 1.101342 0.009201 0.001922 1.103264 11 R(7,10) = 1.013540 0.035160 0.020775 1.034315 12 B(1,2,3) = 103.878549 -0.000040 0.777335 104.655884 13 B(1,2,11) = 107.457841 -0.000012 0.513559 107.971400 14 B(1,7,4) = 111.500552 -0.000159 0.938013 112.438564 15 B(1,7,10) = 129.001016 0.000147 4.733752 133.734769 16 B(2,1,7) = 94.090108 0.000027 -0.819363 93.270744 17 B(2,3,4) = 110.137572 -0.000076 -0.416647 109.720926 18 B(2,3,5) = 106.488888 0.000089 0.832951 107.321839 19 B(2,3,6) = 113.368343 -0.000075 -0.955090 112.413253 20 B(3,2,11) = 105.713806 0.000135 0.517934 106.231739 21 B(3,4,7) = 104.717302 0.000256 0.616555 105.333857 22 B(3,4,8) = 112.748601 -0.000097 -0.427004 112.321598 23 B(3,4,9) = 110.430099 0.000026 0.930138 111.360238 24 B(4,3,5) = 107.823687 -0.000012 0.364187 108.187874 25 B(4,3,6) = 112.208075 0.000071 0.042191 112.250266 26 B(4,7,10) = 111.701389 0.000235 0.396874 112.098263 27 B(5,3,6) = 106.430350 0.000009 0.264333 106.694683 28 B(7,4,8) = 112.699775 -0.000142 -1.298066 111.401710 29 B(7,4,9) = 109.782314 -0.000127 -0.355966 109.426348 30 B(8,4,9) = 106.506945 0.000078 0.523283 107.030228 31 D(1,2,3,4) = 37.129893 -0.000004 -0.267559 36.862334 32 D(1,2,3,5) = -79.520363 -0.000003 -0.948513 -80.468876 33 D(1,2,3,6) = 163.784928 -0.000009 -1.263562 162.521365 34 D(1,7,4,3) = 27.341086 -0.000026 -2.707695 24.633391 35 D(1,7,4,8) = 150.246254 -0.000033 -3.576263 146.669991 36 D(1,7,4,9) = -91.214718 -0.000051 -3.965411 -95.180129 37 D(2,1,7,4) = -6.085324 0.000031 2.381565 -3.703760 38 D(2,1,7,10) = -152.225178 -0.000083 -14.896328 -167.121505 39 D(2,3,4,7) = -42.225602 -0.000009 2.093159 -40.132443 40 D(2,3,4,8) = -165.099149 0.000005 3.526809 -161.572340 41 D(2,3,4,9) = 75.890452 -0.000007 2.502538 78.392989 42 D(3,2,1,7) = -17.736018 -0.000031 -1.424770 -19.160788 43 D(3,4,7,10) = 179.564540 0.000067 12.209522 191.774062 44 D(4,3,2,11) = -75.858083 -0.000009 -1.377388 -77.235471 45 D(5,3,2,11) = 167.491661 -0.000008 -2.058343 165.433318 46 D(5,3,4,7) = 73.588370 0.000005 3.067558 76.655929 47 D(5,3,4,8) = -49.285177 0.000019 4.501209 -44.783968 48 D(5,3,4,9) = -168.295576 0.000007 3.476937 -164.818639 49 D(6,3,2,11) = 50.796952 -0.000014 -2.373392 48.423560 50 D(6,3,4,7) = -169.528021 0.000015 3.643393 -165.884628 51 D(6,3,4,8) = 67.598432 0.000029 5.077043 72.675475 52 D(6,3,4,9) = -51.411967 0.000017 4.052772 -47.359195 53 D(7,1,2,11) = 93.988909 -0.000001 -0.283982 93.704927 54 D(8,4,7,10) = -57.530292 0.000060 11.340954 -46.189338 55 D(9,4,7,10) = 61.008736 0.000042 10.951805 71.960542 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.67878379 -4.82e-03 4.99e-03 2.08e-03 o 2.60e-01 6.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6398589768 0.7229386213 -0.1279492591 N -0.8090508476 -0.9901840730 0.5088299481 C 0.4391625135 -1.6609185130 0.1096390734 C 1.6071746439 -0.6832356246 0.2187421426 H 0.3321147574 -1.9505374476 -0.9434176560 H 0.6167075286 -2.5852738629 0.6744267068 N 1.0872701304 0.6021333248 -0.2798743821 H 2.4848693803 -1.0135602256 -0.3597693542 H 1.9358161074 -0.5649804569 1.2652611390 H 1.8413690790 1.2925968295 -0.4360897131 H -0.7975266693 -0.9493275398 1.5368589568 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.632183031650 0.713661051365 -0.143220044132 N -0.801374902432 -0.999461642992 0.493559163051 C 0.446838458637 -1.670196082949 0.094368288311 C 1.614850589064 -0.692513194521 0.203471357518 H 0.339790702562 -1.959815017532 -0.958688441068 H 0.624383473799 -2.594551432873 0.659155921718 N 1.094946075584 0.592855754822 -0.295145167225 H 2.492545325466 -1.022837795611 -0.375040139248 H 1.943492052558 -0.574258026821 1.249990353909 H 1.849045024141 1.283319259583 -0.451360498182 H -0.789850724142 -0.958605109784 1.521588171677 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:31:08 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.632183031650 0.713661051365 -0.143220044132 55.934937475000 N -0.801374902432 -0.999461642992 0.493559163051 14.003074004780 C 0.446838458637 -1.670196082949 0.094368288311 12.000000000000 C 1.614850589064 -0.692513194521 0.203471357518 12.000000000000 H 0.339790702562 -1.959815017532 -0.958688441068 1.007825032070 H 0.624383473799 -2.594551432873 0.659155921718 1.007825032070 N 1.094946075584 0.592855754822 -0.295145167225 14.003074004780 H 2.492545325466 -1.022837795611 -0.375040139248 1.007825032070 H 1.943492052558 -0.574258026821 1.249990353909 1.007825032070 H 1.849045024141 1.283319259583 -0.451360498182 1.007825032070 H -0.789850724142 -0.958605109784 1.521588171677 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21403 B = 0.12248 C = 0.08301 [cm^-1] Rotational constants: A = 6416.35273 B = 3672.00609 C = 2488.66221 [MHz] Nuclear repulsion = 239.616514161331423 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1928 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4884943114E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.66461624302787 -3.12665e+02 1.72613e-03 @DF-UKS iter 1: -312.68139881212426 -1.67826e-02 2.78961e-04 @DF-UKS iter 2: -312.67871740968940 2.68140e-03 1.30716e-03 DIIS @DF-UKS iter 3: -312.68142002909440 -2.70262e-03 4.35145e-04 DIIS @DF-UKS iter 4: -312.68178162812814 -3.61599e-04 1.49398e-04 DIIS @DF-UKS iter 5: -312.68184931151848 -6.76834e-05 3.76414e-05 DIIS @DF-UKS iter 6: -312.68187297167674 -2.36602e-05 2.06552e-05 DIIS @DF-UKS iter 7: -312.68189108239602 -1.81107e-05 1.25830e-05 DIIS @DF-UKS iter 8: -312.68189740471280 -6.32232e-06 7.80818e-06 DIIS @DF-UKS iter 9: -312.68189831769877 -9.12986e-07 3.02487e-06 DIIS @DF-UKS iter 10: -312.68189847805598 -1.60357e-07 1.75765e-06 DIIS @DF-UKS iter 11: -312.68189854477140 -6.67154e-08 1.89883e-06 DIIS @DF-UKS iter 12: -312.68189834133727 2.03434e-07 8.75274e-07 DIIS @DF-UKS iter 13: -312.68189832997393 1.13633e-08 3.37193e-07 DIIS @DF-UKS iter 14: -312.68189833344690 -3.47296e-09 2.37203e-07 DIIS @DF-UKS iter 15: -312.68189833474219 -1.29529e-09 2.80433e-07 DIIS @DF-UKS iter 16: -312.68189833430648 4.35705e-10 2.93686e-07 DIIS @DF-UKS iter 17: -312.68189833098330 3.32318e-09 2.12827e-07 DIIS @DF-UKS iter 18: -312.68189832915164 1.83167e-09 9.02191e-08 DIIS @DF-UKS iter 19: -312.68189832910588 4.57590e-11 5.58316e-08 DIIS @DF-UKS iter 20: -312.68189832923269 -1.26818e-10 5.06785e-08 DIIS @DF-UKS iter 21: -312.68189832928454 -5.18412e-11 5.18100e-08 DIIS @DF-UKS iter 22: -312.68189832914550 1.39039e-10 5.16862e-08 DIIS @DF-UKS iter 23: -312.68189832899651 1.48987e-10 3.46152e-08 DIIS @DF-UKS iter 24: -312.68189832905341 -5.69003e-11 3.61816e-08 DIIS @DF-UKS iter 25: -312.68189832907080 -1.73941e-11 3.80656e-08 DIIS @DF-UKS iter 26: -312.68189832902158 4.92264e-11 3.60414e-08 DIIS @DF-UKS iter 27: -312.68189832898713 3.44471e-11 1.74965e-08 DIIS @DF-UKS iter 28: -312.68189832899446 -7.33280e-12 1.44836e-08 DIIS @DF-UKS iter 29: -312.68189832899509 -6.25278e-13 1.46474e-08 DIIS @DF-UKS iter 30: -312.68189832900049 -5.40012e-12 1.76441e-08 DIIS @DF-UKS iter 31: -312.68189832899935 1.13687e-12 1.76949e-08 DIIS @DF-UKS iter 32: -312.68189832900180 -2.44427e-12 1.92720e-08 DIIS @DF-UKS iter 33: -312.68189832900140 3.97904e-13 2.02759e-08 DIIS @DF-UKS iter 34: -312.68189832898867 1.27329e-11 1.46896e-08 DIIS @DF-UKS iter 35: -312.68189832897997 8.69704e-12 3.48667e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 1.241460268E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.241460268E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.191104 2A -14.146999 3A -10.083845 4A -10.070585 5A -3.377820 6A -2.180376 7A -2.148971 8A -2.146337 9A -0.843659 10A -0.787268 11A -0.646719 12A -0.542024 13A -0.456111 14A -0.415955 15A -0.384864 16A -0.354196 17A -0.328067 18A -0.315707 19A -0.270737 20A -0.223562 21A -0.198004 22A -0.154928 23A -0.142283 24A -0.128349 Alpha Virtual: 25A -0.101281 26A -0.055554 27A -0.040735 28A 0.010056 29A 0.011577 30A 0.020490 31A 0.042752 32A 0.055266 33A 0.057657 34A 0.060966 35A 0.083772 36A 0.088717 37A 0.093195 38A 0.107383 39A 0.125928 40A 0.143527 41A 0.145636 42A 0.162316 43A 0.173307 44A 0.181683 45A 0.187397 46A 0.194805 47A 0.205955 48A 0.227722 49A 0.231673 50A 0.244783 51A 0.255689 52A 0.267639 53A 0.271983 54A 0.282006 55A 0.289900 56A 0.313498 57A 0.338334 58A 0.364463 59A 0.602790 60A 0.631379 61A 0.647927 62A 0.665451 63A 0.676189 64A 0.681406 65A 0.702421 66A 0.741075 67A 0.769818 68A 0.772088 69A 0.867125 70A 0.899315 71A 0.911707 72A 0.934338 73A 0.968116 74A 0.974072 75A 1.015641 76A 1.028295 77A 1.048694 78A 1.075299 79A 1.094306 80A 1.105224 81A 1.154826 82A 1.207314 83A 1.304559 84A 1.321800 85A 1.358835 86A 1.413447 87A 1.512139 88A 1.568240 89A 1.612466 90A 1.643417 91A 1.686360 92A 1.716232 93A 1.813988 94A 1.872902 95A 1.911366 96A 1.953250 97A 1.981610 98A 2.019956 99A 2.063108 100A 2.120684 101A 2.210426 102A 2.240264 103A 2.276907 104A 2.325009 105A 2.424232 106A 2.468529 107A 2.498470 108A 2.582710 109A 2.602623 110A 2.644612 111A 2.656915 112A 2.701864 113A 2.758872 114A 2.806672 115A 2.909706 116A 2.925924 117A 2.936501 118A 3.055094 119A 3.361310 120A 3.405654 121A 3.483860 122A 3.498933 123A 3.544721 124A 3.617648 125A 4.177248 126A 4.234076 127A 4.465503 128A 4.765865 129A 5.507490 130A 37.700539 Beta Occupied: 1A -14.191104 2A -14.146999 3A -10.083845 4A -10.070585 5A -3.377820 6A -2.180376 7A -2.148971 8A -2.146337 9A -0.843659 10A -0.787268 11A -0.646719 12A -0.542024 13A -0.456111 14A -0.415955 15A -0.384864 16A -0.354196 17A -0.328067 18A -0.315707 19A -0.270737 20A -0.223562 21A -0.198004 22A -0.154928 23A -0.142283 24A -0.128349 Beta Virtual: 25A -0.101281 26A -0.055554 27A -0.040735 28A 0.010056 29A 0.011577 30A 0.020490 31A 0.042752 32A 0.055266 33A 0.057657 34A 0.060966 35A 0.083772 36A 0.088717 37A 0.093195 38A 0.107383 39A 0.125928 40A 0.143527 41A 0.145636 42A 0.162316 43A 0.173307 44A 0.181683 45A 0.187397 46A 0.194805 47A 0.205955 48A 0.227722 49A 0.231673 50A 0.244783 51A 0.255689 52A 0.267639 53A 0.271983 54A 0.282006 55A 0.289900 56A 0.313498 57A 0.338334 58A 0.364463 59A 0.602790 60A 0.631379 61A 0.647927 62A 0.665451 63A 0.676189 64A 0.681406 65A 0.702421 66A 0.741075 67A 0.769818 68A 0.772088 69A 0.867125 70A 0.899315 71A 0.911707 72A 0.934338 73A 0.968116 74A 0.974073 75A 1.015641 76A 1.028295 77A 1.048694 78A 1.075299 79A 1.094306 80A 1.105225 81A 1.154826 82A 1.207314 83A 1.304559 84A 1.321800 85A 1.358835 86A 1.413447 87A 1.512139 88A 1.568240 89A 1.612466 90A 1.643417 91A 1.686360 92A 1.716232 93A 1.813988 94A 1.872902 95A 1.911366 96A 1.953250 97A 1.981610 98A 2.019956 99A 2.063108 100A 2.120684 101A 2.210426 102A 2.240264 103A 2.276907 104A 2.325009 105A 2.424232 106A 2.468529 107A 2.498470 108A 2.582710 109A 2.602623 110A 2.644612 111A 2.656915 112A 2.701864 113A 2.758872 114A 2.806672 115A 2.909706 116A 2.925924 117A 2.936501 118A 3.055094 119A 3.361310 120A 3.405654 121A 3.483860 122A 3.498933 123A 3.544721 124A 3.617648 125A 4.177248 126A 4.234076 127A 4.465503 128A 4.765865 129A 5.507490 130A 37.700539 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68189832897997 => Energetics <= Nuclear Repulsion Energy = 239.6165141613314233 One-Electron Energy = -949.5147287500915354 Two-Electron Energy = 437.3201691246175642 DFT Exchange-Correlation Energy = -40.1038528648374353 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6818983289799689 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 20.3516 Y: -21.6008 Z: 4.7811 Electronic Dipole Moment: [e a0] X: -20.0025 Y: 22.3334 Z: -4.5831 Dipole Moment: [e a0] X: 0.3491 Y: 0.7325 Z: 0.1980 Total: 0.8353 Dipole Moment: [D] X: 0.8874 Y: 1.8619 Z: 0.5034 Total: 2.1231 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:33:57 2018 Module time: user time = 354.40 seconds = 5.91 minutes system time = 3.09 seconds = 0.05 minutes total time = 169 seconds = 2.82 minutes Total time: user time = 5653.50 seconds = 94.22 minutes system time = 24.59 seconds = 0.41 minutes total time = 2111 seconds = 35.18 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:33:57 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.632183031650 0.713661051365 -0.143220044132 55.934937475000 N -0.801374902432 -0.999461642992 0.493559163051 14.003074004780 C 0.446838458637 -1.670196082949 0.094368288311 12.000000000000 C 1.614850589064 -0.692513194521 0.203471357518 12.000000000000 H 0.339790702562 -1.959815017532 -0.958688441068 1.007825032070 H 0.624383473799 -2.594551432873 0.659155921718 1.007825032070 N 1.094946075584 0.592855754822 -0.295145167225 14.003074004780 H 2.492545325466 -1.022837795611 -0.375040139248 1.007825032070 H 1.943492052558 -0.574258026821 1.249990353909 1.007825032070 H 1.849045024141 1.283319259583 -0.451360498182 1.007825032070 H -0.789850724142 -0.958605109784 1.521588171677 1.007825032070 Nuclear repulsion = 239.616514161331395 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1928 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.137732935484 -0.089531160372 0.017342275984 2 0.005261429431 0.094254611626 -0.036408859127 3 0.010921811809 -0.016541706389 0.003985537902 4 0.001180468936 0.000620716487 0.002682418576 5 -0.000723876166 0.000087985308 -0.000329305154 6 -0.000203446193 -0.000044938220 -0.001526027817 7 -0.167812281759 0.002395124100 0.008288000633 8 0.000166450749 -0.000349355567 -0.000087860241 9 0.000421177951 0.001172136885 0.000195236823 10 0.012507375401 0.009076302462 0.002395017165 11 0.000911917228 -0.001137898282 0.003291333951 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:34:06 2018 Module time: user time = 21.88 seconds = 0.36 minutes system time = 0.27 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 5675.38 seconds = 94.59 minutes system time = 24.86 seconds = 0.41 minutes total time = 2120 seconds = 35.33 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.139170859406 0.090748850705 -0.016304109255 2 -0.005596765531 -0.094238188512 0.035072028823 3 -0.009053367220 0.015584520117 -0.002358131428 4 -0.000165388198 -0.001914185027 0.000087138572 5 -0.000042097001 0.000096719843 0.000025666875 6 0.000023192439 -0.000059401963 0.000014225627 7 0.155781934740 -0.011787730867 -0.014559890640 8 0.000060814324 -0.000034860158 -0.000004931617 9 0.000036878481 -0.000018435321 0.000023242430 10 -0.002021931920 -0.000499415200 0.000259084646 11 0.000147589301 0.002122126436 -0.002254324210 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.001437923922 0.001217690333 0.001038166729 2 -0.000335336100 0.000016423114 -0.001336830303 3 0.001868444588 -0.000957186271 0.001627406474 4 0.001015080738 -0.001293468540 0.002769557148 5 -0.000765973167 0.000184705151 -0.000303638280 6 -0.000180253754 -0.000104340183 -0.001511802191 7 -0.012030347019 -0.009392606767 -0.006271890007 8 0.000227265073 -0.000384215725 -0.000092791858 9 0.000458056432 0.001153701563 0.000218479253 10 0.010485443482 0.008576887263 0.002654101811 11 0.001059506528 0.000984228154 0.001037009741 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1946527957 1.3486239388 -0.2706466601 N -1.5143790954 -1.8887087856 0.9326916485 C 0.8444023125 -3.1562131850 0.1783302205 C 3.0516253589 -1.3086602811 0.3845051416 H 0.6421113703 -3.7035136543 -1.8116586004 H 1.1799137674 -4.9029916458 1.2456241709 N 2.0691482131 1.1203350129 -0.5577435355 H 4.7102280389 -1.9328833121 -0.7087231520 H 3.6726677208 -1.0851904003 2.3621394376 H 3.4941887030 2.4251219417 -0.8529477288 H -1.4926015545 -1.8115011271 2.8753849315 -0.0014379239 0.0012176903 0.0010381667 -0.0003353361 0.0000164231 -0.0013368303 0.0018684446 -0.0009571863 0.0016274065 0.0010150807 -0.0012934685 0.0027695571 -0.0007659732 0.0001847052 -0.0003036383 -0.0001802538 -0.0001043402 -0.0015118022 -0.0120303470 -0.0093926068 -0.0062718900 0.0002272651 -0.0003842157 -0.0000927919 0.0004580564 0.0011537016 0.0002184793 0.0104854435 0.0085768873 0.0026541018 0.0010595065 0.0009842282 0.0010370097 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.468511 1.835457 R(1,7) = 3.284347 1.738002 R(2,3) = 2.781992 1.472167 R(2,11) = 1.944349 1.028905 R(3,4) = 2.885792 1.527095 R(3,5) = 2.073768 1.097391 R(3,6) = 2.074348 1.097698 R(4,7) = 2.784441 1.473463 R(4,8) = 2.082250 1.101879 R(4,9) = 2.084867 1.103264 R(7,10) = 1.954573 1.034315 B(1,2,3) = 1.826590 104.655884 B(1,2,11) = 1.884456 107.971400 B(1,7,4) = 1.962423 112.438564 B(1,7,10) = 2.334112 133.734769 B(2,1,7) = 1.627882 93.270744 B(2,3,4) = 1.914991 109.720926 B(2,3,5) = 1.873119 107.321839 B(2,3,6) = 1.961981 112.413253 B(3,2,11) = 1.854094 106.231739 B(3,4,7) = 1.838423 105.333857 B(3,4,8) = 1.960382 112.321598 B(3,4,9) = 1.943603 111.360238 B(4,3,5) = 1.888235 108.187874 B(4,3,6) = 1.959137 112.250266 B(4,7,10) = 1.956484 112.098263 B(5,3,6) = 1.862174 106.694683 B(7,4,8) = 1.944327 111.401710 B(7,4,9) = 1.909850 109.426348 B(8,4,9) = 1.868030 107.030228 D(1,2,3,4) = 0.643369 36.862334 D(1,2,3,5) = -1.404447 -80.468876 D(1,2,3,6) = 2.836533 162.521365 D(1,7,4,3) = 0.429934 24.633391 D(1,7,4,8) = 2.559874 146.669991 D(1,7,4,9) = -1.661207 -95.180129 D(2,1,7,4) = -0.064643 -3.703760 D(2,1,7,10) = -2.916821 -167.121505 D(2,3,4,7) = -0.700443 -40.132443 D(2,3,4,8) = -2.819969 -161.572340 D(2,3,4,9) = 1.368216 78.392989 D(3,2,1,7) = -0.334419 -19.160788 D(3,4,7,10) = -2.936097 -168.225938 D(4,3,2,11) = -1.348013 -77.235471 D(5,3,2,11) = 2.887356 165.433318 D(5,3,4,7) = 1.337898 76.655929 D(5,3,4,8) = -0.781628 -44.783968 D(5,3,4,9) = -2.876628 -164.818639 D(6,3,2,11) = 0.845151 48.423560 D(6,3,4,7) = -2.895233 -165.884628 D(6,3,4,8) = 1.268426 72.675475 D(6,3,4,9) = -0.826574 -47.359195 D(7,1,2,11) = 1.635459 93.704927 D(8,4,7,10) = -0.806156 -46.189338 D(9,4,7,10) = 1.255948 71.960542 Current energy : -312.6818983290 Energy change for the previous step: Projected : 0.0005630133 Actual : -0.0031145438 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 4 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.48004 Projected energy change by RFO approximation: 0.0032535275 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.835457 -0.000926 -0.003111 1.832346 2 R(1,7) = 1.738002 -0.004746 -0.013975 1.724027 3 R(2,3) = 1.472167 -0.005548 -0.001443 1.470723 4 R(2,11) = 1.028905 -0.009212 -0.001599 1.027306 5 R(3,4) = 1.527095 0.002879 0.001585 1.528680 6 R(3,5) = 1.097391 -0.002775 -0.000509 1.096882 7 R(3,6) = 1.097698 0.006113 0.000816 1.098514 8 R(4,7) = 1.473463 -0.013822 -0.002471 1.470991 9 R(4,8) = 1.101879 -0.002654 -0.000906 1.100974 10 R(4,9) = 1.103264 -0.003771 -0.000835 1.102429 11 R(7,10) = 1.034315 -0.106710 -0.015376 1.018939 12 B(1,2,3) = 104.655884 -0.000142 0.752979 105.408862 13 B(1,2,11) = 107.971400 0.000047 0.736951 108.708351 14 B(1,7,4) = 112.438564 -0.000088 0.490226 112.928791 15 B(1,7,10) = 133.734769 -0.000049 1.562433 135.297201 16 B(2,1,7) = 93.270744 0.000127 0.234501 93.505245 17 B(2,3,4) = 109.720926 0.000078 0.444849 110.165774 18 B(2,3,5) = 107.321839 0.000023 0.537240 107.859079 19 B(2,3,6) = 112.413253 -0.000042 -0.632728 111.780525 20 B(3,2,11) = 106.231739 0.000074 0.583408 106.815148 21 B(3,4,7) = 105.333857 0.000051 0.259459 105.593316 22 B(3,4,8) = 112.321598 -0.000003 0.111281 112.432879 23 B(3,4,9) = 111.360238 -0.000063 -0.206860 111.153378 24 B(4,3,5) = 108.187874 -0.000066 -0.159479 108.028395 25 B(4,3,6) = 112.250266 -0.000030 -0.313776 111.936490 26 B(4,7,10) = 112.098263 0.000191 -0.425165 111.673098 27 B(5,3,6) = 106.694683 0.000036 0.165173 106.859857 28 B(7,4,8) = 111.401710 -0.000018 -0.390952 111.010757 29 B(7,4,9) = 109.426348 0.000019 0.101706 109.528055 30 B(8,4,9) = 107.030228 0.000012 0.115401 107.145629 31 D(1,2,3,4) = 36.862334 -0.000006 -3.631504 33.230830 32 D(1,2,3,5) = -80.468876 -0.000001 -3.992360 -84.461236 33 D(1,2,3,6) = 162.521365 -0.000009 -4.168882 158.352483 34 D(1,7,4,3) = 24.633391 -0.000021 -0.205581 24.427810 35 D(1,7,4,8) = 146.669991 -0.000016 -0.129340 146.540652 36 D(1,7,4,9) = -95.180129 -0.000013 -0.160946 -95.341075 37 D(2,1,7,4) = -3.703760 0.000016 -1.605979 -5.309739 38 D(2,1,7,10) = -167.121505 -0.000048 -14.115371 -181.236876 39 D(2,3,4,7) = -40.132443 -0.000000 2.728319 -37.404124 40 D(2,3,4,8) = -161.572340 -0.000002 2.974412 -158.597928 41 D(2,3,4,9) = 78.392989 0.000005 2.894960 81.287950 42 D(3,2,1,7) = -19.160788 -0.000005 2.876369 -16.284419 43 D(3,4,7,10) = -168.225938 0.000022 9.571944 -158.653994 44 D(4,3,2,11) = -77.235471 -0.000011 -5.056066 -82.291537 45 D(5,3,2,11) = 165.433318 -0.000006 -5.416922 160.016396 46 D(5,3,4,7) = 76.655929 0.000007 3.527310 80.183238 47 D(5,3,4,8) = -44.783968 0.000005 3.773402 -41.010566 48 D(5,3,4,9) = -164.818639 0.000012 3.693951 -161.124688 49 D(6,3,2,11) = 48.423560 -0.000014 -5.593445 42.830115 50 D(6,3,4,7) = -165.884628 0.000004 3.447950 -162.436678 51 D(6,3,4,8) = 72.675475 0.000002 3.694042 76.369518 52 D(6,3,4,9) = -47.359195 0.000009 3.614591 -43.744604 53 D(7,1,2,11) = 93.704927 0.000004 4.224578 97.929504 54 D(8,4,7,10) = -46.189338 0.000026 9.648185 -36.541153 55 D(9,4,7,10) = 71.960542 0.000030 9.616579 81.577121 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68189833 -3.11e-03 1.30e-02 1.97e-03 o 2.46e-01 6.46e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6631810136 0.7001707358 -0.0588314121 N -0.7827741671 -1.0255852599 0.5452835020 C 0.4746888272 -1.6703213509 0.1376936267 C 1.6201843370 -0.6585500595 0.1696648657 H 0.3557302263 -2.0158663358 -0.8965193966 H 0.6938715625 -2.5577667970 0.7469002789 N 1.0413036201 0.6091458126 -0.3011427740 H 2.4683243773 -0.9640392655 -0.4623776384 H 2.0079616428 -0.5288528069 1.1934600620 H 1.7584603162 1.2444806045 -0.6479473868 H -0.7920866852 -1.0152175147 1.5724952388 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.647449187941 0.704529279847 -0.105626559890 N -0.767042341443 -1.021226715873 0.498488354209 C 0.490420652851 -1.665962806840 0.090898478910 C 1.635916162629 -0.654191515439 0.122869717833 H 0.371462051950 -2.011507791817 -0.943314544372 H 0.709603388093 -2.553408252934 0.700105131118 N 1.057035445728 0.613504356613 -0.347937921777 H 2.484056202895 -0.959680721447 -0.509172786246 H 2.023693468389 -0.524494262902 1.146664914186 H 1.774192141793 1.248839148503 -0.694742534615 H -0.776354859549 -1.010858970721 1.525700090956 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:36:52 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.647449187941 0.704529279847 -0.105626559890 55.934937475000 N -0.767042341443 -1.021226715873 0.498488354209 14.003074004780 C 0.490420652851 -1.665962806840 0.090898478910 12.000000000000 C 1.635916162629 -0.654191515439 0.122869717833 12.000000000000 H 0.371462051950 -2.011507791817 -0.943314544372 1.007825032070 H 0.709603388093 -2.553408252934 0.700105131118 1.007825032070 N 1.057035445728 0.613504356613 -0.347937921777 14.003074004780 H 2.484056202895 -0.959680721447 -0.509172786246 1.007825032070 H 2.023693468389 -0.524494262902 1.146664914186 1.007825032070 H 1.774192141793 1.248839148503 -0.694742534615 1.007825032070 H -0.776354859549 -1.010858970721 1.525700090956 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21471 B = 0.12281 C = 0.08293 [cm^-1] Rotational constants: A = 6436.78099 B = 3681.84626 C = 2486.09715 [MHz] Nuclear repulsion = 239.943331227651271 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1926 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4680825124E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68571772233275 -3.12686e+02 2.22606e-03 @DF-UKS iter 1: -312.68257875751726 3.13896e-03 4.59812e-04 @DF-UKS iter 2: -312.67629528730964 6.28347e-03 2.02651e-03 DIIS @DF-UKS iter 3: -312.68229965840982 -6.00437e-03 6.89840e-04 DIIS @DF-UKS iter 4: -312.68319328709197 -8.93629e-04 8.81148e-05 DIIS @DF-UKS iter 5: -312.68322533440920 -3.20473e-05 2.63966e-05 DIIS @DF-UKS iter 6: -312.68322803341181 -2.69900e-06 2.69218e-05 DIIS @DF-UKS iter 7: -312.68323050878399 -2.47537e-06 8.67340e-06 DIIS @DF-UKS iter 8: -312.68323103160844 -5.22824e-07 5.93420e-06 DIIS @DF-UKS iter 9: -312.68323119575086 -1.64142e-07 2.42095e-06 DIIS @DF-UKS iter 10: -312.68323123275678 -3.70059e-08 6.02070e-07 DIIS @DF-UKS iter 11: -312.68323124310086 -1.03441e-08 6.15586e-07 DIIS @DF-UKS iter 12: -312.68323124969999 -6.59912e-09 2.14476e-07 DIIS @DF-UKS iter 13: -312.68323125557157 -5.87158e-09 3.23441e-07 DIIS @DF-UKS iter 14: -312.68323125410490 1.46667e-09 2.95663e-07 DIIS @DF-UKS iter 15: -312.68323124946028 4.64462e-09 8.89299e-08 DIIS @DF-UKS iter 16: -312.68323124968009 -2.19814e-10 8.91189e-08 DIIS @DF-UKS iter 17: -312.68323124998722 -3.07125e-10 8.41618e-08 DIIS @DF-UKS iter 18: -312.68323124949035 4.96868e-10 5.03788e-08 DIIS @DF-UKS iter 19: -312.68323124945005 4.03020e-11 4.16022e-08 DIIS @DF-UKS iter 20: -312.68323124947204 -2.19984e-11 3.18467e-08 DIIS @DF-UKS iter 21: -312.68323124948608 -1.40403e-11 2.34829e-08 DIIS @DF-UKS iter 22: -312.68323124950018 -1.40972e-11 2.10517e-08 DIIS @DF-UKS iter 23: -312.68323124950342 -3.24007e-12 2.14263e-08 DIIS @DF-UKS iter 24: -312.68323124948802 1.54046e-11 2.03205e-08 DIIS @DF-UKS iter 25: -312.68323124949654 -8.52651e-12 2.11555e-08 DIIS @DF-UKS iter 26: -312.68323124949507 1.47793e-12 2.14431e-08 DIIS @DF-UKS iter 27: -312.68323124947074 2.43290e-11 1.78402e-08 DIIS @DF-UKS iter 28: -312.68323124943345 3.72893e-11 1.08647e-08 DIIS @DF-UKS iter 29: -312.68323124943362 -1.70530e-13 5.36306e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 3.219042810E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 3.219042810E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.189949 2A -14.148382 3A -10.083800 4A -10.071391 5A -3.376851 6A -2.179925 7A -2.148231 8A -2.144281 9A -0.845486 10A -0.789378 11A -0.648352 12A -0.542372 13A -0.458079 14A -0.419099 15A -0.383621 16A -0.356273 17A -0.332521 18A -0.314805 19A -0.271348 20A -0.224459 21A -0.198120 22A -0.154212 23A -0.139742 24A -0.127462 Alpha Virtual: 25A -0.097599 26A -0.056101 27A -0.039677 28A 0.010314 29A 0.012132 30A 0.020998 31A 0.043314 32A 0.055204 33A 0.056877 34A 0.060687 35A 0.084235 36A 0.089511 37A 0.094190 38A 0.107294 39A 0.125271 40A 0.144016 41A 0.146107 42A 0.162892 43A 0.172167 44A 0.182519 45A 0.190311 46A 0.193712 47A 0.204015 48A 0.226885 49A 0.234111 50A 0.243541 51A 0.258818 52A 0.267300 53A 0.274000 54A 0.284909 55A 0.293034 56A 0.310569 57A 0.341173 58A 0.367071 59A 0.603797 60A 0.632304 61A 0.648835 62A 0.666485 63A 0.675671 64A 0.677362 65A 0.703352 66A 0.739619 67A 0.766450 68A 0.774069 69A 0.866571 70A 0.901207 71A 0.910693 72A 0.930669 73A 0.966319 74A 0.976178 75A 1.015754 76A 1.025916 77A 1.047283 78A 1.072205 79A 1.093990 80A 1.110498 81A 1.153408 82A 1.204166 83A 1.309098 84A 1.321665 85A 1.362780 86A 1.412101 87A 1.521761 88A 1.558986 89A 1.626151 90A 1.645662 91A 1.684570 92A 1.711443 93A 1.812613 94A 1.872297 95A 1.906767 96A 1.956145 97A 1.982029 98A 2.013343 99A 2.066160 100A 2.119620 101A 2.220602 102A 2.245899 103A 2.296843 104A 2.307326 105A 2.433695 106A 2.477368 107A 2.501119 108A 2.587012 109A 2.604117 110A 2.645165 111A 2.660195 112A 2.692812 113A 2.781422 114A 2.803826 115A 2.900251 116A 2.929582 117A 2.945171 118A 3.055763 119A 3.360445 120A 3.407504 121A 3.494786 122A 3.504369 123A 3.563280 124A 3.609251 125A 4.171370 126A 4.239671 127A 4.472156 128A 4.763645 129A 5.558174 130A 37.813715 Beta Occupied: 1A -14.189949 2A -14.148382 3A -10.083800 4A -10.071391 5A -3.376851 6A -2.179925 7A -2.148231 8A -2.144281 9A -0.845486 10A -0.789378 11A -0.648352 12A -0.542372 13A -0.458080 14A -0.419099 15A -0.383621 16A -0.356273 17A -0.332521 18A -0.314805 19A -0.271348 20A -0.224459 21A -0.198120 22A -0.154212 23A -0.139742 24A -0.127462 Beta Virtual: 25A -0.097599 26A -0.056101 27A -0.039677 28A 0.010314 29A 0.012132 30A 0.020998 31A 0.043314 32A 0.055204 33A 0.056877 34A 0.060687 35A 0.084235 36A 0.089511 37A 0.094190 38A 0.107294 39A 0.125271 40A 0.144016 41A 0.146107 42A 0.162892 43A 0.172167 44A 0.182519 45A 0.190311 46A 0.193712 47A 0.204015 48A 0.226885 49A 0.234111 50A 0.243541 51A 0.258818 52A 0.267300 53A 0.274000 54A 0.284909 55A 0.293034 56A 0.310569 57A 0.341173 58A 0.367071 59A 0.603797 60A 0.632304 61A 0.648835 62A 0.666485 63A 0.675672 64A 0.677362 65A 0.703352 66A 0.739619 67A 0.766450 68A 0.774069 69A 0.866571 70A 0.901207 71A 0.910692 72A 0.930669 73A 0.966319 74A 0.976178 75A 1.015754 76A 1.025916 77A 1.047283 78A 1.072205 79A 1.093990 80A 1.110498 81A 1.153408 82A 1.204166 83A 1.309098 84A 1.321665 85A 1.362780 86A 1.412101 87A 1.521761 88A 1.558986 89A 1.626151 90A 1.645662 91A 1.684570 92A 1.711443 93A 1.812613 94A 1.872297 95A 1.906767 96A 1.956145 97A 1.982029 98A 2.013343 99A 2.066160 100A 2.119620 101A 2.220602 102A 2.245899 103A 2.296843 104A 2.307326 105A 2.433695 106A 2.477368 107A 2.501119 108A 2.587012 109A 2.604117 110A 2.645165 111A 2.660195 112A 2.692812 113A 2.781422 114A 2.803826 115A 2.900251 116A 2.929582 117A 2.945171 118A 3.055763 119A 3.360445 120A 3.407504 121A 3.494786 122A 3.504369 123A 3.563280 124A 3.609251 125A 4.171370 126A 4.239671 127A 4.472156 128A 4.763645 129A 5.558174 130A 37.813714 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68323124943362 => Energetics <= Nuclear Repulsion Energy = 239.9433312276512709 One-Electron Energy = -950.1474694746143541 Two-Electron Energy = 437.6339868633112928 DFT Exchange-Correlation Energy = -40.1130798657817920 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6832312494336179 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 20.8162 Y: -21.3797 Z: 3.5370 Electronic Dipole Moment: [e a0] X: -20.4729 Y: 22.0527 Z: -3.4072 Dipole Moment: [e a0] X: 0.3432 Y: 0.6730 Z: 0.1298 Total: 0.7666 Dipole Moment: [D] X: 0.8724 Y: 1.7107 Z: 0.3299 Total: 1.9484 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:39:13 2018 Module time: user time = 297.10 seconds = 4.95 minutes system time = 2.63 seconds = 0.04 minutes total time = 141 seconds = 2.35 minutes Total time: user time = 6630.81 seconds = 110.51 minutes system time = 28.00 seconds = 0.47 minutes total time = 2427 seconds = 40.45 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:39:13 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.647449187941 0.704529279847 -0.105626559890 55.934937475000 N -0.767042341443 -1.021226715873 0.498488354209 14.003074004780 C 0.490420652851 -1.665962806840 0.090898478910 12.000000000000 C 1.635916162629 -0.654191515439 0.122869717833 12.000000000000 H 0.371462051950 -2.011507791817 -0.943314544372 1.007825032070 H 0.709603388093 -2.553408252934 0.700105131118 1.007825032070 N 1.057035445728 0.613504356613 -0.347937921777 14.003074004780 H 2.484056202895 -0.959680721447 -0.509172786246 1.007825032070 H 2.023693468389 -0.524494262902 1.146664914186 1.007825032070 H 1.774192141793 1.248839148503 -0.694742534615 1.007825032070 H -0.776354859549 -1.010858970721 1.525700090956 1.007825032070 Nuclear repulsion = 239.943331227651271 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1926 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.151239568397 -0.087627092830 0.007493382634 2 0.002067991645 0.090638729684 -0.034846992687 3 0.009035511549 -0.010795928022 0.002293835765 4 0.002591419865 -0.000547112183 0.001328228673 5 -0.000030885682 0.000067259500 -0.000079476823 6 -0.000562238426 -0.000132464284 -0.000362055811 7 -0.170281426464 0.007991806947 0.019750019283 8 0.000032856846 0.000541470895 -0.000382572713 9 0.000208552967 0.000810733992 0.000144174518 10 0.004949804325 -0.000645008288 0.001502621486 11 0.000953595628 -0.000395131215 0.002763495865 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:39:22 2018 Module time: user time = 21.99 seconds = 0.37 minutes system time = 0.42 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 6652.80 seconds = 110.88 minutes system time = 28.42 seconds = 0.47 minutes total time = 2436 seconds = 40.60 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.146934442036 0.089297081773 -0.006631100285 2 -0.003274274718 -0.093907339734 0.032809208708 3 -0.007526751663 0.012530309378 -0.001674543801 4 -0.001183119206 -0.000478061416 -0.000036564482 5 -0.000035187608 0.000080134518 0.000021337703 6 0.000025812962 -0.000060290913 0.000014812459 7 0.160681024937 -0.008998661865 -0.022905827350 8 0.000067158335 -0.000036746092 -0.000009051709 9 0.000023872791 -0.000010822470 0.000014445914 10 -0.001947079714 -0.000473540502 0.000491180776 11 0.000102985892 0.002057937372 -0.002093897990 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004305126362 0.001669988943 0.000862282349 2 -0.001206283073 -0.003268610050 -0.002037783978 3 0.001508759886 0.001734381357 0.000619291963 4 0.001408300659 -0.001025173599 0.001291664192 5 -0.000066073290 0.000147394018 -0.000058139120 6 -0.000536425464 -0.000192755197 -0.000347243352 7 -0.009600401527 -0.001006854918 -0.003155808067 8 0.000100015181 0.000504724802 -0.000391624422 9 0.000232425758 0.000799911522 0.000158620433 10 0.003002724611 -0.001118548790 0.001993802262 11 0.001056581521 0.001662806157 0.000669597875 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.2235016502 1.3313673915 -0.1996052706 N -1.4494999577 -1.9298388126 0.9420064699 C 0.9267607238 -3.1482134525 0.1717732310 C 3.0914335237 -1.2362428026 0.2321901167 H 0.7019615469 -3.8011988407 -1.7826061460 H 1.3409560665 -4.8252423035 1.3230069620 N 1.9975075052 1.1593552153 -0.6575073834 H 4.6941859222 -1.8135337385 -0.9621971203 H 3.8242264322 -0.9911505152 2.1668826540 H 3.3527372551 2.3599639747 -1.3128731233 H -1.4670980665 -1.9102466136 2.8831553328 0.0043051264 0.0016699889 0.0008622823 -0.0012062831 -0.0032686100 -0.0020377840 0.0015087599 0.0017343814 0.0006192920 0.0014083007 -0.0010251736 0.0012916642 -0.0000660733 0.0001473940 -0.0000581391 -0.0005364255 -0.0001927552 -0.0003472434 -0.0096004015 -0.0010068549 -0.0031558081 0.0001000152 0.0005047248 -0.0003916244 0.0002324258 0.0007999115 0.0001586204 0.0030027246 -0.0011185488 0.0019938023 0.0010565815 0.0016628062 0.0006695979 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.462632 1.832346 R(1,7) = 3.257938 1.724027 R(2,3) = 2.779264 1.470723 R(2,11) = 1.941327 1.027306 R(3,4) = 2.888787 1.528680 R(3,5) = 2.072806 1.096882 R(3,6) = 2.075891 1.098514 R(4,7) = 2.779771 1.470991 R(4,8) = 2.080539 1.100974 R(4,9) = 2.083288 1.102429 R(7,10) = 1.925516 1.018939 B(1,2,3) = 1.839732 105.408862 B(1,2,11) = 1.897319 108.708351 B(1,7,4) = 1.970979 112.928791 B(1,7,10) = 2.361382 135.297201 B(2,1,7) = 1.631974 93.505245 B(2,3,4) = 1.922755 110.165774 B(2,3,5) = 1.882496 107.859079 B(2,3,6) = 1.950938 111.780525 B(3,2,11) = 1.864276 106.815148 B(3,4,7) = 1.842951 105.593316 B(3,4,8) = 1.962324 112.432879 B(3,4,9) = 1.939992 111.153378 B(4,3,5) = 1.885451 108.028395 B(4,3,6) = 1.953660 111.936490 B(4,7,10) = 1.949063 111.673098 B(5,3,6) = 1.865056 106.859857 B(7,4,8) = 1.937503 111.010757 B(7,4,9) = 1.911625 109.528055 B(8,4,9) = 1.870044 107.145629 D(1,2,3,4) = 0.579987 33.230830 D(1,2,3,5) = -1.474127 -84.461236 D(1,2,3,6) = 2.763772 158.352483 D(1,7,4,3) = 0.426346 24.427810 D(1,7,4,8) = 2.557617 146.540652 D(1,7,4,9) = -1.664016 -95.341075 D(2,1,7,4) = -0.092672 -5.309739 D(2,1,7,10) = 3.120005 178.763124 D(2,3,4,7) = -0.652825 -37.404124 D(2,3,4,8) = -2.768056 -158.597928 D(2,3,4,9) = 1.418742 81.287950 D(3,2,1,7) = -0.284217 -16.284419 D(3,4,7,10) = -2.769035 -158.653994 D(4,3,2,11) = -1.436258 -82.291537 D(5,3,2,11) = 2.792813 160.016396 D(5,3,4,7) = 1.399462 80.183238 D(5,3,4,8) = -0.715769 -41.010566 D(5,3,4,9) = -2.812156 -161.124688 D(6,3,2,11) = 0.747527 42.830115 D(6,3,4,7) = -2.835055 -162.436678 D(6,3,4,8) = 1.332900 76.369518 D(6,3,4,9) = -0.763487 -43.744604 D(7,1,2,11) = 1.709192 97.929504 D(8,4,7,10) = -0.637763 -36.541153 D(9,4,7,10) = 1.423789 81.577121 Current energy : -312.6832312494 Energy change for the previous step: Projected : 0.0032535275 Actual : -0.0013329205 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.06e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 6.84e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 8.05e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Change in internal coordinate of 8.71e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 1. Steps to be used in Hessian update: 5 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.27268 Projected energy change by RFO approximation: -0.0012740598 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.832346 -0.007967 -0.004716 1.827630 2 R(1,7) = 1.724027 0.034277 0.012360 1.736387 3 R(2,3) = 1.470723 0.002621 -0.002816 1.467908 4 R(2,11) = 1.027306 -0.006163 -0.001603 1.025703 5 R(3,4) = 1.528680 0.010436 0.006303 1.534984 6 R(3,5) = 1.096882 -0.000030 0.000180 1.097062 7 R(3,6) = 1.098514 0.001259 0.000958 1.099472 8 R(4,7) = 1.470991 0.002388 -0.001145 1.469847 9 R(4,8) = 1.100974 -0.001158 -0.000444 1.100530 10 R(4,9) = 1.102429 -0.002700 -0.000766 1.101663 11 R(7,10) = 1.018939 -0.005862 -0.006119 1.012820 12 B(1,2,3) = 105.408862 -0.000006 0.059818 105.468680 13 B(1,2,11) = 108.708351 0.000066 1.906015 110.614366 14 B(1,7,4) = 112.928791 -0.000148 -0.379564 112.549227 15 B(1,7,10) = 135.297201 -0.000158 -1.357968 133.939233 16 B(2,1,7) = 93.505245 0.000069 0.298197 93.803442 17 B(2,3,4) = 110.165774 0.000006 0.308047 110.473821 18 B(2,3,5) = 107.859079 0.000016 0.459225 108.318304 19 B(2,3,6) = 111.780525 0.000007 -0.296961 111.483564 20 B(3,2,11) = 106.815148 0.000046 0.743684 107.558831 21 B(3,4,7) = 105.593316 0.000080 0.585840 106.179156 22 B(3,4,8) = 112.432879 -0.000031 -0.415584 112.017295 23 B(3,4,9) = 111.153378 -0.000070 -0.422707 110.730672 24 B(4,3,5) = 108.028395 -0.000011 -0.004406 108.023989 25 B(4,3,6) = 111.936490 -0.000026 -0.675099 111.261390 26 B(4,7,10) = 111.673098 0.000313 1.639047 113.312146 27 B(5,3,6) = 106.859857 0.000008 0.254295 107.114152 28 B(7,4,8) = 111.010757 -0.000004 0.277882 111.288639 29 B(7,4,9) = 109.528055 0.000013 0.131027 109.659082 30 B(8,4,9) = 107.145629 0.000011 -0.147595 106.998034 31 D(1,2,3,4) = 33.230830 0.000007 -0.237623 32.993207 32 D(1,2,3,5) = -84.461236 0.000007 -0.678501 -85.139737 33 D(1,2,3,6) = 158.352483 0.000002 -1.101087 157.251396 34 D(1,7,4,3) = 24.427810 -0.000018 -2.626787 21.801024 35 D(1,7,4,8) = 146.540652 -0.000015 -2.600004 143.940648 36 D(1,7,4,9) = -95.341075 -0.000011 -2.529964 -97.871039 37 D(2,1,7,4) = -5.309739 0.000020 2.188341 -3.121398 38 D(2,1,7,10) = 178.763124 -0.000019 -7.501860 171.261264 39 D(2,3,4,7) = -37.404124 -0.000003 1.611477 -35.792647 40 D(2,3,4,8) = -158.597928 -0.000009 1.130268 -157.467660 41 D(2,3,4,9) = 81.287950 0.000004 1.889678 83.177628 42 D(3,2,1,7) = -16.284419 -0.000015 -1.098980 -17.383399 43 D(3,4,7,10) = -158.653994 0.000008 4.856776 -153.797218 44 D(4,3,2,11) = -82.291537 -0.000014 -2.796854 -85.088392 45 D(5,3,2,11) = 160.016396 -0.000014 -3.237733 156.778664 46 D(5,3,4,7) = 80.183238 0.000001 2.337048 82.520286 47 D(5,3,4,8) = -41.010566 -0.000006 1.855839 -39.154727 48 D(5,3,4,9) = -161.124688 0.000007 2.615249 -158.509439 49 D(6,3,2,11) = 42.830115 -0.000020 -3.660318 39.169797 50 D(6,3,4,7) = -162.436678 -0.000001 2.258489 -160.178190 51 D(6,3,4,8) = 76.369518 -0.000008 1.777279 78.146797 52 D(6,3,4,9) = -43.744604 0.000005 2.536690 -41.207915 53 D(7,1,2,11) = 97.929504 0.000003 0.697528 98.627032 54 D(8,4,7,10) = -36.541153 0.000010 4.883559 -31.657594 55 D(9,4,7,10) = 81.577121 0.000015 4.953598 86.530719 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68323125 -1.33e-03 4.16e-03 1.06e-03 o 1.31e-01 3.65e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.5980174343 0.7653165164 -0.0009507225 N -0.7598282815 -0.9663389378 0.5606711092 C 0.4495393270 -1.6474897251 0.0829512649 C 1.6440581801 -0.6834879330 0.0826456456 H 0.2762901645 -1.9736433134 -0.9500795241 H 0.6646034382 -2.5486356676 0.6750005419 N 1.1083006217 0.6324082335 -0.2939579456 H 2.4347311709 -1.0065078921 -0.6113722251 H 2.0987432148 -0.6256443069 1.0844327316 H 1.7954242344 1.2349036306 -0.7306108937 H -0.7583115105 -1.0153388577 1.5852023582 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.625346789502 0.728656210063 -0.059988479023 N -0.787157636662 -1.002999244091 0.501633352691 C 0.422209971818 -1.684150031385 0.023913508416 C 1.616728824939 -0.720148239308 0.023607889061 H 0.248960809283 -2.010303619724 -1.009117280594 H 0.637274083012 -2.585295973959 0.615962785418 N 1.080971266478 0.595747927206 -0.352995702142 H 2.407401815668 -1.043168198408 -0.670409981636 H 2.071413859599 -0.662304613197 1.025394975074 H 1.768094879241 1.198243324294 -0.789648650182 H -0.785640865733 -1.051999164017 1.526164601676 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:42:10 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.625346789502 0.728656210063 -0.059988479023 55.934937475000 N -0.787157636662 -1.002999244091 0.501633352691 14.003074004780 C 0.422209971818 -1.684150031385 0.023913508416 12.000000000000 C 1.616728824939 -0.720148239308 0.023607889061 12.000000000000 H 0.248960809283 -2.010303619724 -1.009117280594 1.007825032070 H 0.637274083012 -2.585295973959 0.615962785418 1.007825032070 N 1.080971266478 0.595747927206 -0.352995702142 14.003074004780 H 2.407401815668 -1.043168198408 -0.670409981636 1.007825032070 H 2.071413859599 -0.662304613197 1.025394975074 1.007825032070 H 1.768094879241 1.198243324294 -0.789648650182 1.007825032070 H -0.785640865733 -1.051999164017 1.526164601676 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21288 B = 0.12296 C = 0.08264 [cm^-1] Rotational constants: A = 6381.99850 B = 3686.17040 C = 2477.63124 [MHz] Nuclear repulsion = 239.562893873420933 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1928 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4610947615E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.67770050241893 -3.12678e+02 2.47173e-03 @DF-UKS iter 1: -312.68328333818971 -5.58284e-03 4.33556e-04 @DF-UKS iter 2: -312.67943407216109 3.84927e-03 1.47274e-03 DIIS @DF-UKS iter 3: -312.68234515881113 -2.91109e-03 9.24394e-04 DIIS @DF-UKS iter 4: -312.68369016073484 -1.34500e-03 2.10728e-04 DIIS @DF-UKS iter 5: -312.68377271495547 -8.25542e-05 2.96190e-05 DIIS @DF-UKS iter 6: -312.68377589725975 -3.18230e-06 9.61842e-06 DIIS @DF-UKS iter 7: -312.68377637222079 -4.74961e-07 6.17507e-06 DIIS @DF-UKS iter 8: -312.68377658817928 -2.15958e-07 2.72166e-06 DIIS @DF-UKS iter 9: -312.68377673908441 -1.50905e-07 1.38857e-06 DIIS @DF-UKS iter 10: -312.68377680656437 -6.74800e-08 1.00430e-06 DIIS @DF-UKS iter 11: -312.68377685780956 -5.12452e-08 1.01186e-06 DIIS @DF-UKS iter 12: -312.68377680321038 5.45992e-08 5.99409e-07 DIIS @DF-UKS iter 13: -312.68377679283469 1.03757e-08 2.81510e-07 DIIS @DF-UKS iter 14: -312.68377679926562 -6.43092e-09 3.18152e-07 DIIS @DF-UKS iter 15: -312.68377679926363 1.98952e-12 3.84084e-07 DIIS @DF-UKS iter 16: -312.68377679812079 1.14284e-09 3.52732e-07 DIIS @DF-UKS iter 17: -312.68377679597722 2.14357e-09 2.63380e-07 DIIS @DF-UKS iter 18: -312.68377679354529 2.43193e-09 2.44383e-07 DIIS @DF-UKS iter 19: -312.68377679198431 1.56098e-09 1.24108e-07 DIIS @DF-UKS iter 20: -312.68377679175853 2.25782e-10 5.97892e-08 DIIS @DF-UKS iter 21: -312.68377679178735 -2.88196e-11 2.31025e-08 DIIS @DF-UKS iter 22: -312.68377679181128 -2.39311e-11 2.02339e-08 DIIS @DF-UKS iter 23: -312.68377679182186 -1.05729e-11 2.02123e-08 DIIS @DF-UKS iter 24: -312.68377679175796 6.38920e-11 8.18814e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 4.820321919E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 4.820321919E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.188451 2A -14.149549 3A -10.084057 4A -10.072507 5A -3.376480 6A -2.179041 7A -2.148335 8A -2.143761 9A -0.844384 10A -0.790433 11A -0.648782 12A -0.542785 13A -0.457728 14A -0.419702 15A -0.383153 16A -0.358106 17A -0.332842 18A -0.312825 19A -0.272552 20A -0.223102 21A -0.197804 22A -0.153505 23A -0.139171 24A -0.127698 Alpha Virtual: 25A -0.097156 26A -0.057004 27A -0.039311 28A 0.010480 29A 0.012892 30A 0.020638 31A 0.043484 32A 0.055210 33A 0.056614 34A 0.060273 35A 0.084346 36A 0.089551 37A 0.094371 38A 0.107364 39A 0.125020 40A 0.143732 41A 0.145745 42A 0.163027 43A 0.171173 44A 0.183133 45A 0.191725 46A 0.194130 47A 0.203118 48A 0.224925 49A 0.236114 50A 0.243482 51A 0.260110 52A 0.266303 53A 0.274792 54A 0.285155 55A 0.297028 56A 0.309140 57A 0.341811 58A 0.364609 59A 0.604859 60A 0.634688 61A 0.649551 62A 0.665103 63A 0.676581 64A 0.678978 65A 0.704523 66A 0.738601 67A 0.763269 68A 0.773711 69A 0.865892 70A 0.901236 71A 0.911120 72A 0.929494 73A 0.965218 74A 0.978743 75A 1.014269 76A 1.030301 77A 1.046649 78A 1.068356 79A 1.086607 80A 1.106401 81A 1.144708 82A 1.198040 83A 1.313230 84A 1.325905 85A 1.366231 86A 1.412137 87A 1.520906 88A 1.561417 89A 1.633855 90A 1.646312 91A 1.678808 92A 1.705039 93A 1.810411 94A 1.866824 95A 1.900254 96A 1.957056 97A 1.985024 98A 2.009916 99A 2.068396 100A 2.118856 101A 2.221863 102A 2.244602 103A 2.294007 104A 2.312465 105A 2.437689 106A 2.486953 107A 2.503327 108A 2.580923 109A 2.606468 110A 2.645371 111A 2.660431 112A 2.688371 113A 2.789648 114A 2.805277 115A 2.890692 116A 2.936911 117A 2.950207 118A 3.050761 119A 3.359968 120A 3.407068 121A 3.492772 122A 3.509125 123A 3.573308 124A 3.602344 125A 4.164435 126A 4.247863 127A 4.466575 128A 4.761777 129A 5.453655 130A 37.641069 Beta Occupied: 1A -14.188451 2A -14.149549 3A -10.084057 4A -10.072507 5A -3.376480 6A -2.179041 7A -2.148335 8A -2.143761 9A -0.844384 10A -0.790433 11A -0.648782 12A -0.542785 13A -0.457728 14A -0.419702 15A -0.383153 16A -0.358106 17A -0.332842 18A -0.312825 19A -0.272552 20A -0.223102 21A -0.197804 22A -0.153505 23A -0.139171 24A -0.127698 Beta Virtual: 25A -0.097156 26A -0.057004 27A -0.039311 28A 0.010480 29A 0.012892 30A 0.020638 31A 0.043484 32A 0.055210 33A 0.056614 34A 0.060273 35A 0.084346 36A 0.089551 37A 0.094371 38A 0.107364 39A 0.125020 40A 0.143732 41A 0.145745 42A 0.163027 43A 0.171173 44A 0.183133 45A 0.191725 46A 0.194130 47A 0.203118 48A 0.224925 49A 0.236114 50A 0.243482 51A 0.260110 52A 0.266303 53A 0.274792 54A 0.285155 55A 0.297028 56A 0.309140 57A 0.341811 58A 0.364609 59A 0.604859 60A 0.634688 61A 0.649551 62A 0.665103 63A 0.676581 64A 0.678979 65A 0.704523 66A 0.738601 67A 0.763269 68A 0.773711 69A 0.865892 70A 0.901236 71A 0.911120 72A 0.929494 73A 0.965218 74A 0.978743 75A 1.014269 76A 1.030301 77A 1.046649 78A 1.068356 79A 1.086607 80A 1.106401 81A 1.144708 82A 1.198040 83A 1.313230 84A 1.325905 85A 1.366231 86A 1.412137 87A 1.520906 88A 1.561417 89A 1.633855 90A 1.646312 91A 1.678808 92A 1.705039 93A 1.810411 94A 1.866824 95A 1.900254 96A 1.957056 97A 1.985024 98A 2.009916 99A 2.068396 100A 2.118856 101A 2.221863 102A 2.244602 103A 2.294007 104A 2.312465 105A 2.437689 106A 2.486953 107A 2.503327 108A 2.580923 109A 2.606468 110A 2.645371 111A 2.660431 112A 2.688371 113A 2.789648 114A 2.805277 115A 2.890692 116A 2.936911 117A 2.950207 118A 3.050761 119A 3.359968 120A 3.407068 121A 3.492772 122A 3.509125 123A 3.573308 124A 3.602344 125A 4.164435 126A 4.247863 127A 4.466575 128A 4.761777 129A 5.453655 130A 37.641069 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68377679175796 => Energetics <= Nuclear Repulsion Energy = 239.5628938734209328 One-Electron Energy = -949.3923045174203708 Two-Electron Energy = 437.2557977241328899 DFT Exchange-Correlation Energy = -40.1101638718914799 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6837767917579640 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 20.0921 Y: -22.2475 Z: 2.0109 Electronic Dipole Moment: [e a0] X: -19.7496 Y: 22.8491 Z: -1.9309 Dipole Moment: [e a0] X: 0.3425 Y: 0.6016 Z: 0.0800 Total: 0.6969 Dipole Moment: [D] X: 0.8707 Y: 1.5291 Z: 0.2034 Total: 1.7713 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:44:07 2018 Module time: user time = 247.21 seconds = 4.12 minutes system time = 2.11 seconds = 0.04 minutes total time = 117 seconds = 1.95 minutes Total time: user time = 7564.81 seconds = 126.08 minutes system time = 30.92 seconds = 0.52 minutes total time = 2721 seconds = 45.35 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:44:07 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.625346789502 0.728656210063 -0.059988479023 55.934937475000 N -0.787157636662 -1.002999244091 0.501633352691 14.003074004780 C 0.422209971818 -1.684150031385 0.023913508416 12.000000000000 C 1.616728824939 -0.720148239308 0.023607889061 12.000000000000 H 0.248960809283 -2.010303619724 -1.009117280594 1.007825032070 H 0.637274083012 -2.585295973959 0.615962785418 1.007825032070 N 1.080971266478 0.595747927206 -0.352995702142 14.003074004780 H 2.407401815668 -1.043168198408 -0.670409981636 1.007825032070 H 2.071413859599 -0.662304613197 1.025394975074 1.007825032070 H 1.768094879241 1.198243324294 -0.789648650182 1.007825032070 H -0.785640865733 -1.051999164017 1.526164601676 1.007825032070 Nuclear repulsion = 239.562893873420933 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1928 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.138251062189 -0.093779770597 0.002376231950 2 0.005496012673 0.092342742485 -0.031913042547 3 0.005448885215 -0.010146213915 0.000379116013 4 0.003814400181 -0.001916044022 0.000090206590 5 0.000305904440 -0.000034421946 -0.000268479018 6 -0.000533063010 -0.000042657255 0.000714174276 7 -0.152820780917 0.015908339224 0.024467327731 8 -0.000096335038 0.000104725498 -0.000137461432 9 0.000062430795 0.000484164171 -0.000193216678 10 -0.000217403587 -0.002046152405 0.001428176425 11 0.000635506064 -0.000845652588 0.002687257317 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:44:16 2018 Module time: user time = 21.93 seconds = 0.37 minutes system time = 0.25 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 7586.74 seconds = 126.45 minutes system time = 31.17 seconds = 0.52 minutes total time = 2730 seconds = 45.50 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.138759021876 0.095087723482 -0.002569855490 2 -0.006241392250 -0.096139945104 0.031295279939 3 -0.006412419489 0.011444272632 -0.001008462050 4 -0.002397883020 0.000578075931 -0.000019435237 5 -0.000033462046 0.000090160337 0.000027809710 6 0.000025658964 -0.000065476170 0.000013234936 7 0.155522649420 -0.012659951228 -0.026334156990 8 0.000062001235 -0.000037262386 -0.000012952034 9 0.000028920448 -0.000014931270 0.000014607449 10 -0.001941575108 -0.000416905227 0.000614182185 11 0.000146523738 0.002134239071 -0.002020252305 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000507959687 0.001307952885 -0.000193623540 2 -0.000745379577 -0.003797202619 -0.000617762608 3 -0.000963534274 0.001298058717 -0.000629346037 4 0.001416517162 -0.001337968091 0.000070771353 5 0.000272442393 0.000055738391 -0.000240669308 6 -0.000507404046 -0.000108133424 0.000727409212 7 0.002701868502 0.003248387996 -0.001866829259 8 -0.000034333803 0.000067463113 -0.000150413465 9 0.000091351243 0.000469232901 -0.000178609230 10 -0.002158978695 -0.002463057632 0.002042358610 11 0.000782029802 0.001288586483 0.000667005013 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1817341702 1.3769606820 -0.1133617965 N -1.4875123567 -1.8953938828 0.9479496557 C 0.7978612173 -3.1825823260 0.0451899818 C 3.0551747103 -1.3608829474 0.0446124449 H 0.4704677474 -3.7989232852 -1.9069552963 H 1.2042734885 -4.8855013632 1.1640009725 N 2.0427396512 1.1258004267 -0.6670652031 H 4.5493301234 -1.9713022055 -1.2668912620 H 3.9144049025 -1.2515743355 1.9377156809 H 3.3412150987 2.2643517235 -1.4922196900 H -1.4846460750 -1.9879903120 2.8840331309 -0.0005079597 0.0013079529 -0.0001936235 -0.0007453796 -0.0037972026 -0.0006177626 -0.0009635343 0.0012980587 -0.0006293460 0.0014165172 -0.0013379681 0.0000707714 0.0002724424 0.0000557384 -0.0002406693 -0.0005074040 -0.0001081334 0.0007274092 0.0027018685 0.0032483880 -0.0018668293 -0.0000343338 0.0000674631 -0.0001504135 0.0000913512 0.0004692329 -0.0001786092 -0.0021589787 -0.0024630576 0.0020423586 0.0007820298 0.0012885865 0.0006670050 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.453721 1.827630 R(1,7) = 3.281296 1.736387 R(2,3) = 2.773943 1.467908 R(2,11) = 1.938299 1.025703 R(3,4) = 2.900699 1.534984 R(3,5) = 2.073146 1.097062 R(3,6) = 2.077701 1.099472 R(4,7) = 2.777608 1.469847 R(4,8) = 2.079700 1.100530 R(4,9) = 2.081842 1.101663 R(7,10) = 1.913953 1.012820 B(1,2,3) = 1.840776 105.468680 B(1,2,11) = 1.930585 110.614366 B(1,7,4) = 1.964355 112.549227 B(1,7,10) = 2.337681 133.939233 B(2,1,7) = 1.637179 93.803442 B(2,3,4) = 1.928132 110.473821 B(2,3,5) = 1.890511 108.318304 B(2,3,6) = 1.945755 111.483564 B(3,2,11) = 1.877256 107.558831 B(3,4,7) = 1.853176 106.179156 B(3,4,8) = 1.955071 112.017295 B(3,4,9) = 1.932615 110.730672 B(4,3,5) = 1.885374 108.023989 B(4,3,6) = 1.941878 111.261390 B(4,7,10) = 1.977670 113.312146 B(5,3,6) = 1.869495 107.114152 B(7,4,8) = 1.942353 111.288639 B(7,4,9) = 1.913912 109.659082 B(8,4,9) = 1.867468 106.998034 D(1,2,3,4) = 0.575840 32.993207 D(1,2,3,5) = -1.485969 -85.139737 D(1,2,3,6) = 2.744555 157.251396 D(1,7,4,3) = 0.380500 21.801024 D(1,7,4,8) = 2.512238 143.940648 D(1,7,4,9) = -1.708172 -97.871039 D(2,1,7,4) = -0.054479 -3.121398 D(2,1,7,10) = 2.989073 171.261264 D(2,3,4,7) = -0.624700 -35.792647 D(2,3,4,8) = -2.748329 -157.467660 D(2,3,4,9) = 1.451723 83.177628 D(3,2,1,7) = -0.303398 -17.383399 D(3,4,7,10) = -2.684268 -153.797218 D(4,3,2,11) = -1.485073 -85.088392 D(5,3,2,11) = 2.736304 156.778664 D(5,3,4,7) = 1.440251 82.520286 D(5,3,4,8) = -0.683379 -39.154727 D(5,3,4,9) = -2.766512 -158.509439 D(6,3,2,11) = 0.683642 39.169797 D(6,3,4,7) = -2.795637 -160.178190 D(6,3,4,8) = 1.363919 78.146797 D(6,3,4,9) = -0.719214 -41.207915 D(7,1,2,11) = 1.721366 98.627032 D(8,4,7,10) = -0.552529 -31.657594 D(9,4,7,10) = 1.510246 86.530719 Current energy : -312.6837767918 Energy change for the previous step: Projected : -0.0012740598 Actual : -0.0005455423 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 6 5 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.20823 Projected energy change by RFO approximation: -0.0002420698 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.827630 -0.011751 -0.005973 1.821658 2 R(1,7) = 1.736387 -0.006942 -0.001416 1.734970 3 R(2,3) = 1.467908 0.006457 0.000617 1.468524 4 R(2,11) = 1.025703 -0.005473 -0.001537 1.024166 5 R(3,4) = 1.534984 -0.005516 -0.000153 1.534831 6 R(3,5) = 1.097062 -0.001245 -0.000383 1.096679 7 R(3,6) = 1.099472 -0.003239 -0.000641 1.098832 8 R(4,7) = 1.469847 -0.005710 -0.001632 1.468215 9 R(4,8) = 1.100530 -0.000108 -0.000158 1.100372 10 R(4,9) = 1.101663 0.000800 -0.000097 1.101567 11 R(7,10) = 1.012820 0.031840 0.004828 1.017649 12 B(1,2,3) = 105.468680 0.000017 0.509117 105.977797 13 B(1,2,11) = 110.614366 0.000049 1.452383 112.066749 14 B(1,7,4) = 112.549227 0.000007 -0.210452 112.338775 15 B(1,7,10) = 133.939233 -0.000033 -0.507848 133.431385 16 B(2,1,7) = 93.803442 0.000001 0.172501 93.975943 17 B(2,3,4) = 110.473821 -0.000053 -0.060700 110.413122 18 B(2,3,5) = 108.318304 -0.000002 -0.202771 108.115533 19 B(2,3,6) = 111.483564 0.000056 0.547654 112.031218 20 B(3,2,11) = 107.558831 0.000002 0.234305 107.793136 21 B(3,4,7) = 106.179156 0.000018 0.141852 106.321008 22 B(3,4,8) = 112.017295 -0.000017 -0.233914 111.783382 23 B(3,4,9) = 110.730672 -0.000018 -0.213824 110.516847 24 B(4,3,5) = 108.023989 0.000014 -0.028547 107.995442 25 B(4,3,6) = 111.261390 0.000003 -0.173424 111.087966 26 B(4,7,10) = 113.312146 0.000026 0.486062 113.798208 27 B(5,3,6) = 107.114152 -0.000018 -0.104504 107.009648 28 B(7,4,8) = 111.288639 -0.000011 0.158770 111.447409 29 B(7,4,9) = 109.659082 0.000027 0.212958 109.872039 30 B(8,4,9) = 106.998034 0.000001 -0.060288 106.937746 31 D(1,2,3,4) = 32.993207 0.000002 -1.813264 31.179943 32 D(1,2,3,5) = -85.139737 0.000005 -1.622849 -86.762586 33 D(1,2,3,6) = 157.251396 0.000003 -1.686640 155.564756 34 D(1,7,4,3) = 21.801024 0.000004 1.392897 23.193920 35 D(1,7,4,8) = 143.940648 0.000001 1.291377 145.232025 36 D(1,7,4,9) = -97.871039 0.000004 1.450604 -96.420436 37 D(2,1,7,4) = -3.121398 0.000001 -2.106159 -5.227556 38 D(2,1,7,10) = 171.261264 0.000000 -4.697213 166.564051 39 D(2,3,4,7) = -35.792647 -0.000000 0.419022 -35.373625 40 D(2,3,4,8) = -157.467660 0.000002 0.269545 -157.198115 41 D(2,3,4,9) = 83.177628 0.000007 0.642255 83.819883 42 D(3,2,1,7) = -17.383399 -0.000003 2.158663 -15.224735 43 D(3,4,7,10) = -153.797218 0.000006 3.497715 -150.299503 44 D(4,3,2,11) = -85.088392 -0.000014 -3.884363 -88.972755 45 D(5,3,2,11) = 156.778664 -0.000010 -3.693947 153.084716 46 D(5,3,4,7) = 82.520286 -0.000006 0.122309 82.642595 47 D(5,3,4,8) = -39.154727 -0.000003 -0.027167 -39.181894 48 D(5,3,4,9) = -158.509439 0.000002 0.345543 -158.163896 49 D(6,3,2,11) = 39.169797 -0.000012 -3.757738 35.412058 50 D(6,3,4,7) = -160.178190 -0.000009 -0.119407 -160.297597 51 D(6,3,4,8) = 78.146797 -0.000006 -0.268884 77.877913 52 D(6,3,4,9) = -41.207915 -0.000001 0.103826 -41.104089 53 D(7,1,2,11) = 98.627032 0.000006 3.474501 102.101533 54 D(8,4,7,10) = -31.657594 0.000002 3.396196 -28.261398 55 D(9,4,7,10) = 86.530719 0.000005 3.555422 90.086141 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68377679 -5.46e-04 3.86e-03 6.72e-04 o 8.20e-02 2.81e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6169664120 0.7356773861 -0.0418359854 N -0.7818976781 -0.9927320821 0.5093766790 C 0.4302043143 -1.6815755595 0.0480016759 C 1.6196673926 -0.7119517588 0.0213177696 H 0.2547924106 -2.0308973380 -0.9766491229 H 0.6567774099 -2.5686174880 0.6556628196 N 1.0790861696 0.5932972281 -0.3783707045 H 2.4067131478 -1.0500721874 -0.6693717954 H 2.0792357212 -0.6371112587 1.0196387922 H 1.7434546876 1.1757292399 -0.8833425649 H -0.8161569453 -1.0694678041 1.5300894556 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.622443684812 0.730364319721 -0.050675018272 N -0.787374950879 -0.998045148481 0.500537646057 C 0.424727041581 -1.686888625873 0.039162642980 C 1.614190119823 -0.717264825141 0.012478736727 H 0.249315137785 -2.036210404416 -0.985488155820 H 0.651300137170 -2.573930554433 0.646823786744 N 1.073608896784 0.587984161672 -0.387209737371 H 2.401235875041 -1.055385253764 -0.678210828331 H 2.073758448398 -0.642424325067 1.010799759321 H 1.737977414846 1.170416173510 -0.892181597847 H -0.821634218022 -1.074780870517 1.521250422651 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:47:04 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.622443684812 0.730364319721 -0.050675018272 55.934937475000 N -0.787374950879 -0.998045148481 0.500537646057 14.003074004780 C 0.424727041581 -1.686888625873 0.039162642980 12.000000000000 C 1.614190119823 -0.717264825141 0.012478736727 12.000000000000 H 0.249315137785 -2.036210404416 -0.985488155820 1.007825032070 H 0.651300137170 -2.573930554433 0.646823786744 1.007825032070 N 1.073608896784 0.587984161672 -0.387209737371 14.003074004780 H 2.401235875041 -1.055385253764 -0.678210828331 1.007825032070 H 2.073758448398 -0.642424325067 1.010799759321 1.007825032070 H 1.737977414846 1.170416173510 -0.892181597847 1.007825032070 H -0.821634218022 -1.074780870517 1.521250422651 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21307 B = 0.12318 C = 0.08265 [cm^-1] Rotational constants: A = 6387.66093 B = 3692.89806 C = 2477.66968 [MHz] Nuclear repulsion = 239.659039133682654 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1929 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4609806272E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68389944721866 -3.12684e+02 9.06135e-04 @DF-UKS iter 1: -312.68381227787535 8.71693e-05 1.98659e-04 @DF-UKS iter 2: -312.68343832715794 3.73951e-04 4.76028e-04 DIIS @DF-UKS iter 3: -312.68354418196105 -1.05855e-04 3.43328e-04 DIIS @DF-UKS iter 4: -312.68388564334884 -3.41461e-04 1.70461e-04 DIIS @DF-UKS iter 5: -312.68394303409303 -5.73907e-05 1.33150e-05 DIIS @DF-UKS iter 6: -312.68394529930885 -2.26522e-06 1.02268e-05 DIIS @DF-UKS iter 7: -312.68394616324929 -8.63940e-07 6.34578e-06 DIIS @DF-UKS iter 8: -312.68394655188649 -3.88637e-07 2.17201e-06 DIIS @DF-UKS iter 9: -312.68394663339996 -8.15135e-08 9.17780e-07 DIIS @DF-UKS iter 10: -312.68394667397257 -4.05726e-08 9.11167e-07 DIIS @DF-UKS iter 11: -312.68394664779510 2.61775e-08 7.63308e-07 DIIS @DF-UKS iter 12: -312.68394662169356 2.61015e-08 4.16239e-07 DIIS @DF-UKS iter 13: -312.68394662475390 -3.06034e-09 1.70475e-07 DIIS @DF-UKS iter 14: -312.68394662884606 -4.09216e-09 2.78668e-07 DIIS @DF-UKS iter 15: -312.68394662689786 1.94819e-09 3.69970e-07 DIIS @DF-UKS iter 16: -312.68394662526049 1.63737e-09 2.02693e-07 DIIS @DF-UKS iter 17: -312.68394662368848 1.57200e-09 7.78586e-08 DIIS @DF-UKS iter 18: -312.68394662391393 -2.25441e-10 5.11692e-08 DIIS @DF-UKS iter 19: -312.68394662395593 -4.20073e-11 3.70262e-08 DIIS @DF-UKS iter 20: -312.68394662399794 -4.20073e-11 3.73105e-08 DIIS @DF-UKS iter 21: -312.68394662389818 9.97602e-11 3.80810e-08 DIIS @DF-UKS iter 22: -312.68394662378910 1.09083e-10 2.52352e-08 DIIS @DF-UKS iter 23: -312.68394662378915 -5.68434e-14 2.35576e-08 DIIS @DF-UKS iter 24: -312.68394662380325 -1.40972e-11 3.24106e-08 DIIS @DF-UKS iter 25: -312.68394662380592 -2.67164e-12 3.29334e-08 DIIS @DF-UKS iter 26: -312.68394662380626 -3.41061e-13 3.40249e-08 DIIS @DF-UKS iter 27: -312.68394662381064 -4.37694e-12 3.62908e-08 DIIS @DF-UKS iter 28: -312.68394662380967 9.66338e-13 3.65388e-08 DIIS @DF-UKS iter 29: -312.68394662382696 -1.72804e-11 4.04701e-08 DIIS @DF-UKS iter 30: -312.68394662382838 -1.42109e-12 4.04209e-08 DIIS @DF-UKS iter 31: -312.68394662383207 -3.69482e-12 4.00365e-08 DIIS @DF-UKS iter 32: -312.68394662382116 1.09139e-11 3.85701e-08 DIIS @DF-UKS iter 33: -312.68394662383150 -1.03455e-11 3.80511e-08 DIIS @DF-UKS iter 34: -312.68394662378677 4.47358e-11 2.75239e-08 DIIS @DF-UKS iter 35: -312.68394662379234 -5.57066e-12 3.45710e-08 DIIS @DF-UKS iter 36: -312.68394662376659 2.57501e-11 2.21835e-08 DIIS @DF-UKS iter 37: -312.68394662375289 1.36993e-11 5.84161e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 5.755467214E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.755467214E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.188239 2A -14.151085 3A -10.084152 4A -10.073158 5A -3.376090 6A -2.178720 7A -2.148359 8A -2.142660 9A -0.844266 10A -0.790841 11A -0.649435 12A -0.543042 13A -0.458145 14A -0.420346 15A -0.382578 16A -0.359778 17A -0.334075 18A -0.311156 19A -0.274925 20A -0.222765 21A -0.198299 22A -0.153639 23A -0.137823 24A -0.126863 Alpha Virtual: 25A -0.096070 26A -0.057345 27A -0.038974 28A 0.010347 29A 0.013223 30A 0.020798 31A 0.043737 32A 0.055066 33A 0.056193 34A 0.060034 35A 0.084445 36A 0.089902 37A 0.094190 38A 0.106878 39A 0.125014 40A 0.143256 41A 0.145718 42A 0.162475 43A 0.170528 44A 0.183943 45A 0.192479 46A 0.194213 47A 0.203246 48A 0.224178 49A 0.237190 50A 0.241898 51A 0.260945 52A 0.265603 53A 0.273935 54A 0.285275 55A 0.298729 56A 0.307387 57A 0.342331 58A 0.361838 59A 0.607526 60A 0.635547 61A 0.649928 62A 0.665449 63A 0.676284 64A 0.679201 65A 0.704587 66A 0.737885 67A 0.763862 68A 0.774419 69A 0.864628 70A 0.900843 71A 0.911712 72A 0.929859 73A 0.964040 74A 0.980259 75A 1.013939 76A 1.028958 77A 1.046276 78A 1.066656 79A 1.079703 80A 1.104533 81A 1.143730 82A 1.192943 83A 1.314825 84A 1.326042 85A 1.368873 86A 1.414743 87A 1.518426 88A 1.556283 89A 1.638278 90A 1.650179 91A 1.677524 92A 1.702773 93A 1.808415 94A 1.866746 95A 1.896016 96A 1.956887 97A 1.984760 98A 2.009151 99A 2.070262 100A 2.117516 101A 2.219105 102A 2.250267 103A 2.288471 104A 2.313853 105A 2.437731 106A 2.487830 107A 2.505559 108A 2.573339 109A 2.607280 110A 2.641774 111A 2.665860 112A 2.681813 113A 2.792351 114A 2.803686 115A 2.888086 116A 2.939211 117A 2.953354 118A 3.046916 119A 3.360956 120A 3.405811 121A 3.481031 122A 3.515352 123A 3.573784 124A 3.597316 125A 4.160594 126A 4.250093 127A 4.467784 128A 4.760457 129A 5.454367 130A 37.649041 Beta Occupied: 1A -14.188239 2A -14.151085 3A -10.084152 4A -10.073158 5A -3.376090 6A -2.178720 7A -2.148360 8A -2.142660 9A -0.844266 10A -0.790841 11A -0.649435 12A -0.543042 13A -0.458145 14A -0.420346 15A -0.382578 16A -0.359778 17A -0.334075 18A -0.311156 19A -0.274925 20A -0.222765 21A -0.198300 22A -0.153639 23A -0.137823 24A -0.126863 Beta Virtual: 25A -0.096070 26A -0.057345 27A -0.038974 28A 0.010347 29A 0.013223 30A 0.020798 31A 0.043737 32A 0.055066 33A 0.056193 34A 0.060034 35A 0.084445 36A 0.089902 37A 0.094190 38A 0.106878 39A 0.125014 40A 0.143256 41A 0.145718 42A 0.162475 43A 0.170528 44A 0.183943 45A 0.192479 46A 0.194213 47A 0.203246 48A 0.224178 49A 0.237190 50A 0.241898 51A 0.260945 52A 0.265603 53A 0.273935 54A 0.285275 55A 0.298729 56A 0.307387 57A 0.342331 58A 0.361838 59A 0.607525 60A 0.635547 61A 0.649928 62A 0.665449 63A 0.676285 64A 0.679201 65A 0.704587 66A 0.737885 67A 0.763862 68A 0.774419 69A 0.864628 70A 0.900843 71A 0.911712 72A 0.929859 73A 0.964040 74A 0.980259 75A 1.013939 76A 1.028958 77A 1.046276 78A 1.066656 79A 1.079703 80A 1.104533 81A 1.143730 82A 1.192943 83A 1.314825 84A 1.326042 85A 1.368873 86A 1.414743 87A 1.518426 88A 1.556283 89A 1.638278 90A 1.650179 91A 1.677524 92A 1.702773 93A 1.808415 94A 1.866746 95A 1.896016 96A 1.956887 97A 1.984760 98A 2.009151 99A 2.070262 100A 2.117516 101A 2.219105 102A 2.250267 103A 2.288471 104A 2.313853 105A 2.437731 106A 2.487830 107A 2.505559 108A 2.573339 109A 2.607280 110A 2.641774 111A 2.665860 112A 2.681813 113A 2.792351 114A 2.803686 115A 2.888086 116A 2.939211 117A 2.953354 118A 3.046916 119A 3.360956 120A 3.405811 121A 3.481031 122A 3.515352 123A 3.573784 124A 3.597316 125A 4.160594 126A 4.250093 127A 4.467784 128A 4.760457 129A 5.454367 130A 37.649041 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68394662375289 => Energetics <= Nuclear Repulsion Energy = 239.6590391336826542 One-Electron Energy = -949.5798838331397747 Two-Electron Energy = 437.3454650315822505 DFT Exchange-Correlation Energy = -40.1085669558779969 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6839466237528882 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 19.9744 Y: -22.3400 Z: 1.7297 Electronic Dipole Moment: [e a0] X: -19.6456 Y: 22.8940 Z: -1.6518 Dipole Moment: [e a0] X: 0.3287 Y: 0.5539 Z: 0.0779 Total: 0.6488 Dipole Moment: [D] X: 0.8356 Y: 1.4080 Z: 0.1981 Total: 1.6492 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:50:03 2018 Module time: user time = 375.79 seconds = 6.26 minutes system time = 3.16 seconds = 0.05 minutes total time = 179 seconds = 2.98 minutes Total time: user time = 8624.56 seconds = 143.74 minutes system time = 34.78 seconds = 0.58 minutes total time = 3077 seconds = 51.28 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:50:03 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.622443684812 0.730364319721 -0.050675018272 55.934937475000 N -0.787374950879 -0.998045148481 0.500537646057 14.003074004780 C 0.424727041581 -1.686888625873 0.039162642980 12.000000000000 C 1.614190119823 -0.717264825141 0.012478736727 12.000000000000 H 0.249315137785 -2.036210404416 -0.985488155820 1.007825032070 H 0.651300137170 -2.573930554433 0.646823786744 1.007825032070 N 1.073608896784 0.587984161672 -0.387209737371 14.003074004780 H 2.401235875041 -1.055385253764 -0.678210828331 1.007825032070 H 2.073758448398 -0.642424325067 1.010799759321 1.007825032070 H 1.737977414846 1.170416173510 -0.892181597847 1.007825032070 H -0.821634218022 -1.074780870517 1.521250422651 1.007825032070 Nuclear repulsion = 239.659039133682654 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1929 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.138228516532 -0.096454658038 -0.000208196176 2 0.004988104380 0.095214170766 -0.033116440764 3 0.005827567700 -0.009563439562 0.001823258820 4 0.003227138059 -0.002078181751 0.000364074074 5 -0.000080790782 0.000181514663 0.000188588482 6 0.000111709780 -0.000038829429 0.000084367631 7 -0.154801490567 0.013027258873 0.029576423612 8 -0.000197800283 0.000042223359 -0.000095250731 9 0.000195505040 0.000112573361 -0.000030859122 10 0.002061167040 0.000877731180 -0.000942960593 11 0.000816677524 -0.001175358142 0.001916099586 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:50:12 2018 Module time: user time = 21.83 seconds = 0.36 minutes system time = 0.28 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 8646.39 seconds = 144.11 minutes system time = 35.06 seconds = 0.58 minutes total time = 3086 seconds = 51.43 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.137626892589 0.097912896832 0.000543861686 2 -0.006658370713 -0.098346472188 0.031558665894 3 -0.005831165080 0.010671233452 -0.001026974784 4 -0.003059998298 0.001256036838 0.000014132461 5 -0.000029173178 0.000079583118 0.000023464362 6 0.000025293711 -0.000063682074 0.000013372223 7 0.154897262708 -0.013188492784 -0.029888365696 8 0.000063889190 -0.000038750430 -0.000013678319 9 0.000015556119 -0.000007725922 0.000009178892 10 -0.001994108129 -0.000407246713 0.000737515998 11 0.000197706380 0.002132619804 -0.001971172665 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000601623943 0.001458238794 0.000335665510 2 -0.001670266332 -0.003132301423 -0.001557774870 3 -0.000003597379 0.001107793890 0.000796284037 4 0.000167139762 -0.000822144914 0.000378206535 5 -0.000109963960 0.000261097781 0.000212052845 6 0.000137003491 -0.000102511503 0.000097739854 7 0.000095772141 -0.000161233911 -0.000311942084 8 -0.000133911093 0.000003472930 -0.000108929050 9 0.000211061160 0.000104847439 -0.000021680230 10 0.000067058911 0.000470484467 -0.000205444595 11 0.001014383904 0.000957261662 -0.000055073079 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1762480974 1.3801885415 -0.0957619063 N -1.4879230211 -1.8860319989 0.9458790702 C 0.8026177898 -3.1877575196 0.0740066699 C 3.0503772529 -1.3554340843 0.0235813949 H 0.4711373312 -3.8478800133 -1.8623027217 H 1.2307788896 -4.8640238329 1.2223198132 N 2.0288267888 1.1111290360 -0.7317203596 H 4.5376781843 -1.9943890943 -1.2816327259 H 3.9188355332 -1.2140060355 1.9101347203 H 3.2843013392 2.2117660294 -1.6859788807 H -1.5526636535 -2.0310414981 2.8747466783 0.0006016239 0.0014582388 0.0003356655 -0.0016702663 -0.0031323014 -0.0015577749 -0.0000035974 0.0011077939 0.0007962840 0.0001671398 -0.0008221449 0.0003782065 -0.0001099640 0.0002610978 0.0002120528 0.0001370035 -0.0001025115 0.0000977399 0.0000957721 -0.0001612339 -0.0003119421 -0.0001339111 0.0000034729 -0.0001089290 0.0002110612 0.0001048474 -0.0000216802 0.0000670589 0.0004704845 -0.0002054446 0.0010143839 0.0009572617 -0.0000550731 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.442434 1.821658 R(1,7) = 3.278619 1.734970 R(2,3) = 2.775109 1.468524 R(2,11) = 1.935394 1.024166 R(3,4) = 2.900409 1.534831 R(3,5) = 2.072423 1.096679 R(3,6) = 2.076491 1.098832 R(4,7) = 2.774523 1.468215 R(4,8) = 2.079402 1.100372 R(4,9) = 2.081659 1.101567 R(7,10) = 1.923078 1.017649 B(1,2,3) = 1.849661 105.977797 B(1,2,11) = 1.955934 112.066749 B(1,7,4) = 1.960681 112.338775 B(1,7,10) = 2.328817 133.431385 B(2,1,7) = 1.640190 93.975943 B(2,3,4) = 1.927073 110.413122 B(2,3,5) = 1.886972 108.115533 B(2,3,6) = 1.955314 112.031218 B(3,2,11) = 1.881345 107.793136 B(3,4,7) = 1.855652 106.321008 B(3,4,8) = 1.950988 111.783382 B(3,4,9) = 1.928883 110.516847 B(4,3,5) = 1.884876 107.995442 B(4,3,6) = 1.938851 111.087966 B(4,7,10) = 1.986153 113.798208 B(5,3,6) = 1.867671 107.009648 B(7,4,8) = 1.945124 111.447409 B(7,4,9) = 1.917629 109.872039 B(8,4,9) = 1.866416 106.937746 D(1,2,3,4) = 0.544193 31.179943 D(1,2,3,5) = -1.514293 -86.762586 D(1,2,3,6) = 2.715117 155.564756 D(1,7,4,3) = 0.404810 23.193920 D(1,7,4,8) = 2.534777 145.232025 D(1,7,4,9) = -1.682854 -96.420436 D(2,1,7,4) = -0.091238 -5.227556 D(2,1,7,10) = 2.907091 166.564051 D(2,3,4,7) = -0.617386 -35.373625 D(2,3,4,8) = -2.743625 -157.198115 D(2,3,4,9) = 1.462933 83.819883 D(3,2,1,7) = -0.265722 -15.224735 D(3,4,7,10) = -2.623221 -150.299503 D(4,3,2,11) = -1.552868 -88.972755 D(5,3,2,11) = 2.671832 153.084716 D(5,3,4,7) = 1.442385 82.642595 D(5,3,4,8) = -0.683853 -39.181894 D(5,3,4,9) = -2.760481 -158.163896 D(6,3,2,11) = 0.618057 35.412058 D(6,3,4,7) = -2.797721 -160.297597 D(6,3,4,8) = 1.359226 77.877913 D(6,3,4,9) = -0.717402 -41.104089 D(7,1,2,11) = 1.782008 102.101533 D(8,4,7,10) = -0.493254 -28.261398 D(9,4,7,10) = 1.572300 90.086141 Current energy : -312.6839466238 Energy change for the previous step: Projected : -0.0002420698 Actual : -0.0001698320 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 7 6 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.18151 Projected energy change by RFO approximation: -0.0008811589 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.821658 -0.010431 -0.010568 1.811090 2 R(1,7) = 1.734970 -0.000422 -0.001477 1.733493 3 R(2,3) = 1.468524 0.005564 0.001696 1.470220 4 R(2,11) = 1.024166 0.000750 -0.001196 1.022970 5 R(3,4) = 1.534831 0.001038 0.000191 1.535021 6 R(3,5) = 1.096679 0.002342 0.000245 1.096923 7 R(3,6) = 1.098832 -0.001584 -0.000836 1.097995 8 R(4,7) = 1.468215 -0.003487 -0.001689 1.466526 9 R(4,8) = 1.100372 0.000570 -0.000098 1.100274 10 R(4,9) = 1.101567 -0.000674 -0.000394 1.101173 11 R(7,10) = 1.017649 -0.002852 0.001668 1.019317 12 B(1,2,3) = 105.977797 0.000026 0.525717 106.503514 13 B(1,2,11) = 112.066749 0.000042 2.235823 114.302572 14 B(1,7,4) = 112.338775 0.000010 -0.071726 112.267049 15 B(1,7,10) = 133.431385 0.000024 0.094382 133.525767 16 B(2,1,7) = 93.975943 -0.000007 -0.033790 93.942154 17 B(2,3,4) = 110.413122 -0.000054 -0.608061 109.805061 18 B(2,3,5) = 108.115533 0.000033 0.270882 108.386415 19 B(2,3,6) = 112.031218 0.000005 0.329245 112.360463 20 B(3,2,11) = 107.793136 0.000042 0.697674 108.490810 21 B(3,4,7) = 106.321008 0.000004 0.241458 106.562466 22 B(3,4,8) = 111.783382 0.000002 0.067958 111.851340 23 B(3,4,9) = 110.516847 -0.000010 -0.529467 109.987380 24 B(4,3,5) = 107.995442 0.000008 0.127004 108.122446 25 B(4,3,6) = 111.087966 0.000023 -0.041267 111.046699 26 B(4,7,10) = 113.798208 -0.000035 -0.612135 113.186073 27 B(5,3,6) = 107.009648 -0.000012 -0.053378 106.956270 28 B(7,4,8) = 111.447409 0.000000 0.193746 111.641155 29 B(7,4,9) = 109.872039 0.000004 0.081207 109.953246 30 B(8,4,9) = 106.937746 -0.000000 -0.066579 106.871167 31 D(1,2,3,4) = 31.179943 0.000010 -0.037046 31.142897 32 D(1,2,3,5) = -86.762586 0.000010 -0.004932 -86.767518 33 D(1,2,3,6) = 155.564756 0.000009 -0.305060 155.259696 34 D(1,7,4,3) = 23.193920 -0.000001 -0.102627 23.091293 35 D(1,7,4,8) = 145.232025 0.000001 0.254323 145.486348 36 D(1,7,4,9) = -96.420436 0.000001 0.344993 -96.075443 37 D(2,1,7,4) = -5.227556 0.000008 0.182648 -5.044908 38 D(2,1,7,10) = 166.564051 0.000004 -4.271116 162.292935 39 D(2,3,4,7) = -35.373625 -0.000003 0.258304 -35.115322 40 D(2,3,4,8) = -157.198115 -0.000004 -0.179789 -157.377904 41 D(2,3,4,9) = 83.819883 -0.000002 0.209297 84.029180 42 D(3,2,1,7) = -15.224735 -0.000012 -0.193126 -15.417861 43 D(3,4,7,10) = -150.299503 0.000001 3.347299 -146.952204 44 D(4,3,2,11) = -88.972755 -0.000009 -3.367104 -92.339858 45 D(5,3,2,11) = 153.084716 -0.000009 -3.334990 149.749726 46 D(5,3,4,7) = 82.642595 0.000000 0.316300 82.958896 47 D(5,3,4,8) = -39.181894 -0.000001 -0.121792 -39.303687 48 D(5,3,4,9) = -158.163896 0.000001 0.267293 -157.896603 49 D(6,3,2,11) = 35.412058 -0.000011 -3.635118 31.776940 50 D(6,3,4,7) = -160.297597 0.000001 0.304545 -159.993052 51 D(6,3,4,8) = 77.877913 0.000000 -0.133547 77.744366 52 D(6,3,4,9) = -41.104089 0.000001 0.255538 -40.848551 53 D(7,1,2,11) = 102.101533 0.000008 2.264746 104.366280 54 D(8,4,7,10) = -28.261398 0.000003 3.704249 -24.557148 55 D(9,4,7,10) = 90.086141 0.000003 3.794920 93.881061 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68394662 -1.70e-04 1.27e-03 3.68e-04 o 7.45e-02 2.44e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6039798948 0.7433637813 -0.0848523022 N -0.7853443444 -0.9645835749 0.4896639073 C 0.4219347037 -1.6820158020 0.0545595345 C 1.6168489020 -0.7189093633 0.0246206365 H 0.2561602469 -2.0518346352 -0.9647508272 H 0.6365582860 -2.5572768337 0.6818140460 N 1.0932949188 0.5837794938 -0.3991610289 H 2.4126090613 -1.0743704220 -0.6469572557 H 2.0596098385 -0.6370911640 1.0295338063 H 1.7586719517 1.1232643463 -0.9516429550 H -0.8717034521 -1.0604911789 1.5044600952 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.615339925611 0.733453008366 -0.068436849096 N -0.796704375245 -0.974494347927 0.506079360438 C 0.410574672912 -1.691926575022 0.070974987672 C 1.605488871233 -0.728820136310 0.041036089632 H 0.244800216137 -2.061745408217 -0.948335374103 H 0.625198255153 -2.567187606635 0.698229499190 N 1.081934888029 0.573868720802 -0.382745575763 H 2.401249030539 -1.084281195020 -0.630541802537 H 2.048249807688 -0.647001937008 1.045949259415 H 1.747311920843 1.113353573275 -0.935227501836 H -0.883063482886 -1.070401951883 1.520875548380 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:52:58 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.615339925611 0.733453008366 -0.068436849096 55.934937475000 N -0.796704375245 -0.974494347927 0.506079360438 14.003074004780 C 0.410574672912 -1.691926575022 0.070974987672 12.000000000000 C 1.605488871233 -0.728820136310 0.041036089632 12.000000000000 H 0.244800216137 -2.061745408217 -0.948335374103 1.007825032070 H 0.625198255153 -2.567187606635 0.698229499190 1.007825032070 N 1.081934888029 0.573868720802 -0.382745575763 14.003074004780 H 2.401249030539 -1.084281195020 -0.630541802537 1.007825032070 H 2.048249807688 -0.647001937008 1.045949259415 1.007825032070 H 1.747311920843 1.113353573275 -0.935227501836 1.007825032070 H -0.883063482886 -1.070401951883 1.520875548380 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21386 B = 0.12334 C = 0.08282 [cm^-1] Rotational constants: A = 6411.39632 B = 3697.55408 C = 2482.85062 [MHz] Nuclear repulsion = 239.907428999785481 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1926 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4641587932E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68381408842879 -3.12684e+02 9.50843e-04 @DF-UKS iter 1: -312.68391065469530 -9.65663e-05 1.47128e-04 @DF-UKS iter 2: -312.68352261918358 3.88036e-04 5.17882e-04 DIIS @DF-UKS iter 3: -312.68387075841815 -3.48139e-04 3.08673e-04 DIIS @DF-UKS iter 4: -312.68401667908347 -1.45921e-04 1.24664e-04 DIIS @DF-UKS iter 5: -312.68405178962365 -3.51105e-05 2.31576e-05 DIIS @DF-UKS iter 6: -312.68406115943424 -9.36981e-06 1.29865e-05 DIIS @DF-UKS iter 7: -312.68406621419092 -5.05476e-06 6.51230e-06 DIIS @DF-UKS iter 8: -312.68406704337133 -8.29180e-07 4.01779e-06 DIIS @DF-UKS iter 9: -312.68406721993040 -1.76559e-07 1.74326e-06 DIIS @DF-UKS iter 10: -312.68406726436768 -4.44373e-08 8.10318e-07 DIIS @DF-UKS iter 11: -312.68406728254882 -1.81811e-08 4.44544e-07 DIIS @DF-UKS iter 12: -312.68406729658403 -1.40352e-08 5.14619e-07 DIIS @DF-UKS iter 13: -312.68406729733260 -7.48571e-10 9.37550e-07 DIIS @DF-UKS iter 14: -312.68406728537326 1.19593e-08 4.94298e-07 DIIS @DF-UKS iter 15: -312.68406727646726 8.90600e-09 1.67657e-07 DIIS @DF-UKS iter 16: -312.68406727826516 -1.79790e-09 1.71897e-07 DIIS @DF-UKS iter 17: -312.68406727773908 5.26086e-10 1.61978e-07 DIIS @DF-UKS iter 18: -312.68406727634300 1.39607e-09 9.32855e-08 DIIS @DF-UKS iter 19: -312.68406727598796 3.55044e-10 5.91748e-08 DIIS @DF-UKS iter 20: -312.68406727608567 -9.77138e-11 5.79574e-08 DIIS @DF-UKS iter 21: -312.68406727622158 -1.35913e-10 5.48027e-08 DIIS @DF-UKS iter 22: -312.68406727598995 2.31637e-10 5.03791e-08 DIIS @DF-UKS iter 23: -312.68406727579946 1.90482e-10 4.59507e-08 DIIS @DF-UKS iter 24: -312.68406727571750 8.19682e-11 4.17113e-08 DIIS @DF-UKS iter 25: -312.68406727574262 -2.51248e-11 1.96826e-08 DIIS @DF-UKS iter 26: -312.68406727575427 -1.16529e-11 2.64985e-08 DIIS @DF-UKS iter 27: -312.68406727571693 3.73461e-11 1.20234e-08 DIIS @DF-UKS iter 28: -312.68406727571158 5.34328e-12 7.80842e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 1.314290898E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.314290898E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.187381 2A -14.153048 3A -10.083875 4A -10.074201 5A -3.375530 6A -2.178016 7A -2.148097 8A -2.141802 9A -0.844555 10A -0.791229 11A -0.649847 12A -0.543413 13A -0.458566 14A -0.421116 15A -0.382373 16A -0.360772 17A -0.335646 18A -0.310600 19A -0.277815 20A -0.222585 21A -0.198930 22A -0.153054 23A -0.136541 24A -0.125925 Alpha Virtual: 25A -0.094944 26A -0.057124 27A -0.038416 28A 0.010423 29A 0.013716 30A 0.020639 31A 0.044027 32A 0.054948 33A 0.055854 34A 0.059651 35A 0.084375 36A 0.089897 37A 0.094216 38A 0.106469 39A 0.125338 40A 0.142786 41A 0.146402 42A 0.161775 43A 0.170073 44A 0.184621 45A 0.192934 46A 0.194592 47A 0.203663 48A 0.223788 49A 0.237387 50A 0.241225 51A 0.261273 52A 0.264948 53A 0.272884 54A 0.285685 55A 0.299483 56A 0.305727 57A 0.342800 58A 0.359481 59A 0.610175 60A 0.635658 61A 0.649691 62A 0.665044 63A 0.677815 64A 0.681737 65A 0.704520 66A 0.736269 67A 0.763948 68A 0.773925 69A 0.864121 70A 0.900532 71A 0.912582 72A 0.931005 73A 0.962890 74A 0.982023 75A 1.014689 76A 1.027429 77A 1.045946 78A 1.061204 79A 1.074534 80A 1.104154 81A 1.143585 82A 1.185823 83A 1.315788 84A 1.327758 85A 1.370247 86A 1.417717 87A 1.516451 88A 1.552748 89A 1.638387 90A 1.655043 91A 1.674291 92A 1.702166 93A 1.807597 94A 1.864499 95A 1.891071 96A 1.960586 97A 1.983285 98A 2.010793 99A 2.071839 100A 2.117596 101A 2.214652 102A 2.254404 103A 2.283331 104A 2.317589 105A 2.438965 106A 2.484894 107A 2.509079 108A 2.568330 109A 2.610541 110A 2.636212 111A 2.669624 112A 2.676810 113A 2.795901 114A 2.803981 115A 2.885017 116A 2.939511 117A 2.956826 118A 3.041631 119A 3.361329 120A 3.404350 121A 3.474694 122A 3.521215 123A 3.573579 124A 3.591703 125A 4.158908 126A 4.249990 127A 4.471149 128A 4.758702 129A 5.457627 130A 37.660034 Beta Occupied: 1A -14.187381 2A -14.153048 3A -10.083875 4A -10.074201 5A -3.375530 6A -2.178016 7A -2.148097 8A -2.141802 9A -0.844555 10A -0.791229 11A -0.649847 12A -0.543413 13A -0.458566 14A -0.421116 15A -0.382373 16A -0.360772 17A -0.335646 18A -0.310600 19A -0.277815 20A -0.222586 21A -0.198930 22A -0.153054 23A -0.136541 24A -0.125925 Beta Virtual: 25A -0.094944 26A -0.057124 27A -0.038416 28A 0.010423 29A 0.013716 30A 0.020639 31A 0.044027 32A 0.054948 33A 0.055854 34A 0.059651 35A 0.084375 36A 0.089897 37A 0.094216 38A 0.106469 39A 0.125338 40A 0.142786 41A 0.146402 42A 0.161775 43A 0.170073 44A 0.184621 45A 0.192934 46A 0.194592 47A 0.203663 48A 0.223788 49A 0.237387 50A 0.241226 51A 0.261273 52A 0.264948 53A 0.272884 54A 0.285685 55A 0.299483 56A 0.305727 57A 0.342800 58A 0.359481 59A 0.610174 60A 0.635658 61A 0.649691 62A 0.665044 63A 0.677815 64A 0.681737 65A 0.704520 66A 0.736269 67A 0.763948 68A 0.773925 69A 0.864121 70A 0.900532 71A 0.912582 72A 0.931005 73A 0.962890 74A 0.982023 75A 1.014689 76A 1.027429 77A 1.045946 78A 1.061204 79A 1.074534 80A 1.104154 81A 1.143585 82A 1.185823 83A 1.315788 84A 1.327758 85A 1.370247 86A 1.417717 87A 1.516451 88A 1.552748 89A 1.638387 90A 1.655043 91A 1.674290 92A 1.702166 93A 1.807597 94A 1.864499 95A 1.891071 96A 1.960586 97A 1.983285 98A 2.010793 99A 2.071839 100A 2.117596 101A 2.214652 102A 2.254404 103A 2.283331 104A 2.317589 105A 2.438965 106A 2.484894 107A 2.509079 108A 2.568330 109A 2.610541 110A 2.636212 111A 2.669624 112A 2.676810 113A 2.795901 114A 2.803981 115A 2.885017 116A 2.939510 117A 2.956826 118A 3.041631 119A 3.361329 120A 3.404350 121A 3.474694 122A 3.521215 123A 3.573579 124A 3.591703 125A 4.158908 126A 4.249990 127A 4.471149 128A 4.758702 129A 5.457627 130A 37.660034 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68406727571158 => Energetics <= Nuclear Repulsion Energy = 239.9074289997854805 One-Electron Energy = -950.0692119741092938 Two-Electron Energy = 437.5863838249015885 DFT Exchange-Correlation Energy = -40.1086681262893450 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6840672757115840 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 19.7123 Y: -22.5083 Z: 2.2513 Electronic Dipole Moment: [e a0] X: -19.3994 Y: 22.9908 Z: -2.1904 Dipole Moment: [e a0] X: 0.3129 Y: 0.4825 Z: 0.0610 Total: 0.5783 Dipole Moment: [D] X: 0.7954 Y: 1.2263 Z: 0.1550 Total: 1.4699 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:55:14 2018 Module time: user time = 285.91 seconds = 4.77 minutes system time = 2.61 seconds = 0.04 minutes total time = 136 seconds = 2.27 minutes Total time: user time = 9588.74 seconds = 159.81 minutes system time = 38.12 seconds = 0.64 minutes total time = 3388 seconds = 56.47 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:55:14 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.615339925611 0.733453008366 -0.068436849096 55.934937475000 N -0.796704375245 -0.974494347927 0.506079360438 14.003074004780 C 0.410574672912 -1.691926575022 0.070974987672 12.000000000000 C 1.605488871233 -0.728820136310 0.041036089632 12.000000000000 H 0.244800216137 -2.061745408217 -0.948335374103 1.007825032070 H 0.625198255153 -2.567187606635 0.698229499190 1.007825032070 N 1.081934888029 0.573868720802 -0.382745575763 14.003074004780 H 2.401249030539 -1.084281195020 -0.630541802537 1.007825032070 H 2.048249807688 -0.647001937008 1.045949259415 1.007825032070 H 1.747311920843 1.113353573275 -0.935227501836 1.007825032070 H -0.883063482886 -1.070401951883 1.520875548380 1.007825032070 Nuclear repulsion = 239.907428999785481 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1926 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.137338545828 -0.101368982590 0.003741897861 2 0.007120992912 0.099917484268 -0.034689928863 3 0.005971338156 -0.009843098763 0.002074637635 4 0.003027644675 -0.001335978187 -0.000949998262 5 0.000137692516 -0.000023099311 0.000087125867 6 0.000439120183 0.000134251904 -0.000436918588 7 -0.157265025015 0.013693666064 0.029715383127 8 -0.000049209794 -0.000079585680 0.000068954204 9 -0.000110749377 -0.000134568592 -0.000048014905 10 0.003446731310 0.000708132776 -0.001841820290 11 0.000351159642 -0.001403200520 0.001821201608 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:55:23 2018 Module time: user time = 21.89 seconds = 0.36 minutes system time = 0.27 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 9610.63 seconds = 160.18 minutes system time = 38.39 seconds = 0.64 minutes total time = 3397 seconds = 56.62 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.135930980395 0.101595364099 -0.004066565116 2 -0.008453948291 -0.100326464351 0.034003457727 3 -0.005202260052 0.009698987757 -0.001205103784 4 -0.003662113774 0.001820005133 -0.000064553186 5 -0.000030500306 0.000086839777 0.000023748750 6 0.000024641067 -0.000063601534 0.000014729884 7 0.154922422460 -0.014481863756 -0.027539099904 8 0.000063771428 -0.000039449755 -0.000012285669 9 0.000010045359 -0.000004892253 0.000007346426 10 -0.002021980599 -0.000358228029 0.000772669974 11 0.000280902748 0.002073302949 -0.001934345028 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.001407565433 0.000226381509 -0.000324667255 2 -0.001332955379 -0.000408980083 -0.000686471136 3 0.000769078103 -0.000144111006 0.000869533851 4 -0.000634469098 0.000484026947 -0.001014551448 5 0.000107192210 0.000063740466 0.000110874617 6 0.000463761250 0.000070650369 -0.000422188704 7 -0.002342602555 -0.000788197692 0.002176283223 8 0.000014561634 -0.000119035435 0.000056668535 9 -0.000100704019 -0.000139460845 -0.000040668480 10 0.001424750711 0.000349904747 -0.001069150316 11 0.000632062391 0.000670102428 -0.000113143420 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1628239380 1.3860253172 -0.1293269022 N -1.5055530781 -1.8415274356 0.9563513927 C 0.7758736889 -3.1972778637 0.1341232890 C 3.0339342760 -1.3772704578 0.0775469710 H 0.4626053658 -3.8961341773 -1.7920941392 H 1.1814534810 -4.8512815083 1.3194625314 N 2.0445606320 1.0844547185 -0.7232843168 H 4.5377030446 -2.0489945096 -1.1915513221 H 3.8706311883 -1.2226564684 1.9765576492 H 3.3019409991 2.1039333426 -1.7673238504 H -1.6687481406 -2.0227665412 2.8740382686 0.0014075654 0.0002263815 -0.0003246673 -0.0013329554 -0.0004089801 -0.0006864711 0.0007690781 -0.0001441110 0.0008695339 -0.0006344691 0.0004840269 -0.0010145514 0.0001071922 0.0000637405 0.0001108746 0.0004637613 0.0000706504 -0.0004221887 -0.0023426026 -0.0007881977 0.0021762832 0.0000145616 -0.0001190354 0.0000566685 -0.0001007040 -0.0001394608 -0.0000406685 0.0014247507 0.0003499047 -0.0010691503 0.0006320624 0.0006701024 -0.0001131434 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.422464 1.811090 R(1,7) = 3.275828 1.733493 R(2,3) = 2.778314 1.470220 R(2,11) = 1.933133 1.022970 R(3,4) = 2.900770 1.535021 R(3,5) = 2.072885 1.096923 R(3,6) = 2.074910 1.097995 R(4,7) = 2.771332 1.466526 R(4,8) = 2.079217 1.100274 R(4,9) = 2.080915 1.101173 R(7,10) = 1.926230 1.019317 B(1,2,3) = 1.858837 106.503514 B(1,2,11) = 1.994956 114.302572 B(1,7,4) = 1.959430 112.267049 B(1,7,10) = 2.330464 133.525767 B(2,1,7) = 1.639600 93.942154 B(2,3,4) = 1.916460 109.805061 B(2,3,5) = 1.891700 108.386415 B(2,3,6) = 1.961060 112.360463 B(3,2,11) = 1.893522 108.490810 B(3,4,7) = 1.859866 106.562466 B(3,4,8) = 1.952174 111.851340 B(3,4,9) = 1.919642 109.987380 B(4,3,5) = 1.887093 108.122446 B(4,3,6) = 1.938131 111.046699 B(4,7,10) = 1.975470 113.186073 B(5,3,6) = 1.866739 106.956270 B(7,4,8) = 1.948506 111.641155 B(7,4,9) = 1.919046 109.953246 B(8,4,9) = 1.865254 106.871167 D(1,2,3,4) = 0.543546 31.142897 D(1,2,3,5) = -1.514379 -86.767518 D(1,2,3,6) = 2.709793 155.259696 D(1,7,4,3) = 0.403019 23.091293 D(1,7,4,8) = 2.539216 145.486348 D(1,7,4,9) = -1.676833 -96.075443 D(2,1,7,4) = -0.088050 -5.044908 D(2,1,7,10) = 2.832546 162.292935 D(2,3,4,7) = -0.612878 -35.115322 D(2,3,4,8) = -2.746763 -157.377904 D(2,3,4,9) = 1.466586 84.029180 D(3,2,1,7) = -0.269092 -15.417861 D(3,4,7,10) = -2.564800 -146.952204 D(4,3,2,11) = -1.611635 -92.339858 D(5,3,2,11) = 2.613626 149.749726 D(5,3,4,7) = 1.447906 82.958896 D(5,3,4,8) = -0.685979 -39.303687 D(5,3,4,9) = -2.755816 -157.896603 D(6,3,2,11) = 0.554612 31.776940 D(6,3,4,7) = -2.792406 -159.993052 D(6,3,4,8) = 1.356895 77.744366 D(6,3,4,9) = -0.712942 -40.848551 D(7,1,2,11) = 1.821535 104.366280 D(8,4,7,10) = -0.428603 -24.557148 D(9,4,7,10) = 1.638534 93.881061 Current energy : -312.6840672757 Energy change for the previous step: Projected : -0.0008811589 Actual : -0.0001206520 Energy ratio indicates iffy step: Trust radius decreased to 1.250e-01. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 8 7 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.12500 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.13645 1.00000 1 1 0.12631 2.98288 1 2 0.12502 3.27082 1 3 0.12500 3.27549 1 ------------------------------------------------ Norm of target step-size 0.12500 Projected energy change by RFO approximation: -0.0000991914 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.811090 -0.002143 -0.005849 1.805241 2 R(1,7) = 1.733493 0.009989 0.004311 1.737805 3 R(2,3) = 1.470220 -0.004364 -0.000185 1.470035 4 R(2,11) = 1.022970 0.001303 -0.000492 1.022478 5 R(3,4) = 1.535021 0.006780 0.002153 1.537174 6 R(3,5) = 1.096923 0.001306 0.000362 1.097285 7 R(3,6) = 1.097995 0.001381 -0.000105 1.097890 8 R(4,7) = 1.466526 0.006261 -0.000331 1.466195 9 R(4,8) = 1.100274 0.000235 0.000041 1.100315 10 R(4,9) = 1.101173 0.000647 -0.000067 1.101106 11 R(7,10) = 1.019317 -0.013289 -0.001941 1.017375 12 B(1,2,3) = 106.503514 0.000010 0.293830 106.797344 13 B(1,2,11) = 114.302572 0.000030 1.620300 115.922871 14 B(1,7,4) = 112.267049 -0.000027 -0.173213 112.093836 15 B(1,7,10) = 133.525767 -0.000023 -0.438054 133.087713 16 B(2,1,7) = 93.942154 0.000009 -0.004335 93.937818 17 B(2,3,4) = 109.805061 0.000022 -0.108969 109.696091 18 B(2,3,5) = 108.386415 0.000005 0.096431 108.482846 19 B(2,3,6) = 112.360463 -0.000049 -0.183692 112.176771 20 B(3,2,11) = 108.490810 0.000010 0.459466 108.950276 21 B(3,4,7) = 106.562466 -0.000028 -0.153500 106.408966 22 B(3,4,8) = 111.851340 0.000011 -0.043971 111.807369 23 B(3,4,9) = 109.987380 0.000019 -0.006820 109.980560 24 B(4,3,5) = 108.122446 -0.000005 0.103021 108.225467 25 B(4,3,6) = 111.046699 0.000020 0.043269 111.089968 26 B(4,7,10) = 113.186073 0.000053 0.462880 113.648953 27 B(5,3,6) = 106.956270 0.000007 0.067902 107.024172 28 B(7,4,8) = 111.641155 -0.000003 0.120570 111.761725 29 B(7,4,9) = 109.953246 0.000008 0.111886 110.065133 30 B(8,4,9) = 106.871167 -0.000006 -0.023458 106.847709 31 D(1,2,3,4) = 31.142897 0.000005 -0.280031 30.862866 32 D(1,2,3,5) = -86.767518 0.000003 -0.398522 -87.166040 33 D(1,2,3,6) = 155.259696 0.000007 -0.434770 154.824926 34 D(1,7,4,3) = 23.091293 0.000003 0.953822 24.045115 35 D(1,7,4,8) = 145.486348 0.000001 0.871130 146.357478 36 D(1,7,4,9) = -96.075443 0.000000 0.990668 -95.084775 37 D(2,1,7,4) = -5.044908 -0.000004 -1.038323 -6.083231 38 D(2,1,7,10) = 162.292935 0.000003 -1.845594 160.447341 39 D(2,3,4,7) = -35.115322 -0.000006 -0.351023 -35.466345 40 D(2,3,4,8) = -157.377904 -0.000003 -0.371946 -157.749850 41 D(2,3,4,9) = 84.029180 -0.000005 -0.310393 83.718787 42 D(3,2,1,7) = -15.417861 -0.000001 0.716208 -14.701653 43 D(3,4,7,10) = -146.952204 -0.000000 1.699474 -145.252730 44 D(4,3,2,11) = -92.339858 -0.000005 -2.703537 -95.043396 45 D(5,3,2,11) = 149.749726 -0.000008 -2.822029 146.927698 46 D(5,3,4,7) = 82.958896 -0.000002 -0.236472 82.722424 47 D(5,3,4,8) = -39.303687 0.000001 -0.257395 -39.561081 48 D(5,3,4,9) = -157.896603 -0.000002 -0.195841 -158.092444 49 D(6,3,2,11) = 31.776940 -0.000004 -2.858276 28.918664 50 D(6,3,4,7) = -159.993052 0.000001 -0.067744 -160.060796 51 D(6,3,4,8) = 77.744366 0.000005 -0.088667 77.655699 52 D(6,3,4,9) = -40.848551 0.000002 -0.027114 -40.875664 53 D(7,1,2,11) = 104.366280 0.000008 2.526187 106.892467 54 D(8,4,7,10) = -24.557148 -0.000002 1.616783 -22.940366 55 D(9,4,7,10) = 93.881061 -0.000003 1.736321 95.617381 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68406728 -1.21e-04 1.61e-03 4.00e-04 o 4.99e-02 1.68e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6161972416 0.7335743387 -0.0496669551 N -0.7888315296 -0.9726333680 0.5142005905 C 0.4170654948 -1.6893573505 0.0747436898 C 1.6109897574 -0.7217665121 0.0398484888 H 0.2481908554 -2.0628904818 -0.9430916638 H 0.6337022888 -2.5615373208 0.7054050592 N 1.0804082262 0.5753933476 -0.3909487740 H 2.4075366418 -1.0794133734 -0.6297005920 H 2.0537332536 -0.6341200162 1.0442045872 H 1.7256282510 1.1085028998 -0.9693414662 H -0.9025261189 -1.1009360190 1.5222046769 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.617664021004 0.732201938854 -0.058951111893 N -0.790298308927 -0.974005767863 0.504916433689 C 0.415598715481 -1.690729750361 0.065459533007 C 1.609522977996 -0.723138912014 0.030564331929 H 0.246724076065 -2.064262881705 -0.952375820623 H 0.632235509426 -2.562909720665 0.696120902347 N 1.078941446834 0.574020947756 -0.400232930865 H 2.406069862426 -1.080785773247 -0.638984748866 H 2.052266474194 -0.635492416087 1.034920430352 H 1.724161471669 1.107130499934 -0.978625623025 H -0.903992898289 -1.102308418920 1.512920520104 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:58:08 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.617664021004 0.732201938854 -0.058951111893 55.934937475000 N -0.790298308927 -0.974005767863 0.504916433689 14.003074004780 C 0.415598715481 -1.690729750361 0.065459533007 12.000000000000 C 1.609522977996 -0.723138912014 0.030564331929 12.000000000000 H 0.246724076065 -2.064262881705 -0.952375820623 1.007825032070 H 0.632235509426 -2.562909720665 0.696120902347 1.007825032070 N 1.078941446834 0.574020947756 -0.400232930865 14.003074004780 H 2.406069862426 -1.080785773247 -0.638984748866 1.007825032070 H 2.052266474194 -0.635492416087 1.034920430352 1.007825032070 H 1.724161471669 1.107130499934 -0.978625623025 1.007825032070 H -0.903992898289 -1.102308418920 1.512920520104 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21372 B = 0.12337 C = 0.08279 [cm^-1] Rotational constants: A = 6407.08207 B = 3698.40010 C = 2482.10258 [MHz] Nuclear repulsion = 239.875469825721751 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1925 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4841457586E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68472489832124 -3.12685e+02 5.46671e-04 @DF-UKS iter 1: -312.68408052321348 6.44375e-04 1.08667e-04 @DF-UKS iter 2: -312.68397574178186 1.04781e-04 2.56461e-04 DIIS @DF-UKS iter 3: -312.68397706670839 -1.32493e-06 3.02808e-04 DIIS @DF-UKS iter 4: -312.68411825916019 -1.41192e-04 6.64873e-05 DIIS @DF-UKS iter 5: -312.68412836236809 -1.01032e-05 1.10661e-05 DIIS @DF-UKS iter 6: -312.68412961590172 -1.25353e-06 1.08476e-05 DIIS @DF-UKS iter 7: -312.68413031141785 -6.95516e-07 4.78134e-06 DIIS @DF-UKS iter 8: -312.68413059816157 -2.86744e-07 2.12131e-06 DIIS @DF-UKS iter 9: -312.68413067537904 -7.72175e-08 8.69009e-07 DIIS @DF-UKS iter 10: -312.68413073140999 -5.60310e-08 1.07079e-06 DIIS @DF-UKS iter 11: -312.68413068773327 4.36767e-08 8.52803e-07 DIIS @DF-UKS iter 12: -312.68413066902338 1.87099e-08 5.25861e-07 DIIS @DF-UKS iter 13: -312.68413067238635 -3.36297e-09 1.09795e-06 DIIS @DF-UKS iter 14: -312.68413067582537 -3.43903e-09 1.85071e-07 DIIS @DF-UKS iter 15: -312.68413067985477 -4.02940e-09 2.91439e-07 DIIS @DF-UKS iter 16: -312.68413067386280 5.99198e-09 2.58442e-07 DIIS @DF-UKS iter 17: -312.68413067289822 9.64576e-10 1.32860e-07 DIIS @DF-UKS iter 18: -312.68413067284473 5.34897e-11 6.72734e-08 DIIS @DF-UKS iter 19: -312.68413067287082 -2.60911e-11 1.98675e-08 DIIS @DF-UKS iter 20: -312.68413067287145 -6.25278e-13 3.56643e-08 DIIS @DF-UKS iter 21: -312.68413067287804 -6.59384e-12 7.83135e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 9.982841220E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 9.982841220E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.186184 2A -14.154486 3A -10.084057 4A -10.075042 5A -3.375245 6A -2.177541 7A -2.148053 8A -2.141310 9A -0.844242 10A -0.791626 11A -0.649880 12A -0.543846 13A -0.458905 14A -0.420967 15A -0.382524 16A -0.361497 17A -0.336186 18A -0.309637 19A -0.279448 20A -0.221703 21A -0.199399 22A -0.153069 23A -0.135751 24A -0.125301 Alpha Virtual: 25A -0.094469 26A -0.057524 27A -0.038295 28A 0.010530 29A 0.013975 30A 0.020586 31A 0.044168 32A 0.054817 33A 0.055729 34A 0.059476 35A 0.084289 36A 0.090118 37A 0.094087 38A 0.106269 39A 0.125558 40A 0.142453 41A 0.146832 42A 0.161083 43A 0.169524 44A 0.185245 45A 0.193096 46A 0.194524 47A 0.204245 48A 0.222936 49A 0.236573 50A 0.242424 51A 0.261680 52A 0.264047 53A 0.272087 54A 0.285634 55A 0.299867 56A 0.305223 57A 0.342356 58A 0.357372 59A 0.611854 60A 0.636123 61A 0.649625 62A 0.665619 63A 0.678633 64A 0.681997 65A 0.704204 66A 0.735561 67A 0.764349 68A 0.773251 69A 0.862885 70A 0.900744 71A 0.913423 72A 0.931861 73A 0.962273 74A 0.983829 75A 1.014996 76A 1.027035 77A 1.045445 78A 1.055775 79A 1.073253 80A 1.103552 81A 1.142641 82A 1.181167 83A 1.316511 84A 1.327652 85A 1.372018 86A 1.418716 87A 1.514827 88A 1.549368 89A 1.634555 90A 1.658080 91A 1.673439 92A 1.703741 93A 1.808181 94A 1.862025 95A 1.888974 96A 1.961909 97A 1.983578 98A 2.009976 99A 2.070167 100A 2.117618 101A 2.208345 102A 2.259204 103A 2.280418 104A 2.321824 105A 2.440481 106A 2.484920 107A 2.511447 108A 2.564968 109A 2.612036 110A 2.635587 111A 2.668673 112A 2.675503 113A 2.796046 114A 2.805130 115A 2.882032 116A 2.942325 117A 2.958864 118A 3.037263 119A 3.361247 120A 3.402100 121A 3.474833 122A 3.524566 123A 3.571522 124A 3.589858 125A 4.159211 126A 4.249505 127A 4.471238 128A 4.757157 129A 5.440537 130A 37.626318 Beta Occupied: 1A -14.186184 2A -14.154486 3A -10.084057 4A -10.075042 5A -3.375245 6A -2.177540 7A -2.148053 8A -2.141310 9A -0.844242 10A -0.791627 11A -0.649880 12A -0.543846 13A -0.458905 14A -0.420967 15A -0.382524 16A -0.361497 17A -0.336186 18A -0.309637 19A -0.279448 20A -0.221703 21A -0.199399 22A -0.153069 23A -0.135751 24A -0.125301 Beta Virtual: 25A -0.094469 26A -0.057524 27A -0.038295 28A 0.010530 29A 0.013975 30A 0.020586 31A 0.044168 32A 0.054817 33A 0.055729 34A 0.059476 35A 0.084289 36A 0.090118 37A 0.094087 38A 0.106269 39A 0.125558 40A 0.142453 41A 0.146832 42A 0.161083 43A 0.169524 44A 0.185245 45A 0.193096 46A 0.194524 47A 0.204245 48A 0.222936 49A 0.236573 50A 0.242425 51A 0.261680 52A 0.264047 53A 0.272087 54A 0.285634 55A 0.299867 56A 0.305223 57A 0.342356 58A 0.357372 59A 0.611854 60A 0.636123 61A 0.649625 62A 0.665619 63A 0.678633 64A 0.681997 65A 0.704204 66A 0.735562 67A 0.764349 68A 0.773251 69A 0.862885 70A 0.900744 71A 0.913423 72A 0.931861 73A 0.962273 74A 0.983829 75A 1.014996 76A 1.027035 77A 1.045445 78A 1.055775 79A 1.073253 80A 1.103552 81A 1.142641 82A 1.181167 83A 1.316511 84A 1.327652 85A 1.372018 86A 1.418716 87A 1.514827 88A 1.549368 89A 1.634555 90A 1.658080 91A 1.673439 92A 1.703741 93A 1.808181 94A 1.862025 95A 1.888974 96A 1.961909 97A 1.983578 98A 2.009976 99A 2.070167 100A 2.117618 101A 2.208345 102A 2.259204 103A 2.280418 104A 2.321824 105A 2.440481 106A 2.484920 107A 2.511447 108A 2.564968 109A 2.612036 110A 2.635587 111A 2.668673 112A 2.675503 113A 2.796046 114A 2.805130 115A 2.882032 116A 2.942325 117A 2.958864 118A 3.037263 119A 3.361247 120A 3.402100 121A 3.474833 122A 3.524566 123A 3.571522 124A 3.589858 125A 4.159211 126A 4.249505 127A 4.471238 128A 4.757157 129A 5.440537 130A 37.626318 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68413067287804 => Energetics <= Nuclear Repulsion Energy = 239.8754698257217512 One-Electron Energy = -950.0052313269480919 Two-Electron Energy = 437.5524438515098495 DFT Exchange-Correlation Energy = -40.1068130231615498 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6841306728780410 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 19.7402 Y: -22.5000 Z: 1.9647 Electronic Dipole Moment: [e a0] X: -19.4475 Y: 22.9441 Z: -1.8982 Dipole Moment: [e a0] X: 0.2928 Y: 0.4441 Z: 0.0666 Total: 0.5360 Dipole Moment: [D] X: 0.7441 Y: 1.1287 Z: 0.1692 Total: 1.3625 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 02:59:54 2018 Module time: user time = 222.28 seconds = 3.70 minutes system time = 2.13 seconds = 0.04 minutes total time = 106 seconds = 1.77 minutes Total time: user time = 10490.64 seconds = 174.84 minutes system time = 40.97 seconds = 0.68 minutes total time = 3668 seconds = 61.13 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 02:59:54 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.617664021004 0.732201938854 -0.058951111893 55.934937475000 N -0.790298308927 -0.974005767863 0.504916433689 14.003074004780 C 0.415598715481 -1.690729750361 0.065459533007 12.000000000000 C 1.609522977996 -0.723138912014 0.030564331929 12.000000000000 H 0.246724076065 -2.064262881705 -0.952375820623 1.007825032070 H 0.632235509426 -2.562909720665 0.696120902347 1.007825032070 N 1.078941446834 0.574020947756 -0.400232930865 14.003074004780 H 2.406069862426 -1.080785773247 -0.638984748866 1.007825032070 H 2.052266474194 -0.635492416087 1.034920430352 1.007825032070 H 1.724161471669 1.107130499934 -0.978625623025 1.007825032070 H -0.903992898289 -1.102308418920 1.512920520104 1.007825032070 Nuclear repulsion = 239.875469825721751 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1925 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.133353066381 -0.103318695420 0.002840940233 2 0.007337366088 0.102504423788 -0.034668066597 3 0.005552372566 -0.009098332737 0.001333283364 4 0.003941115586 -0.001579278866 -0.000308988567 5 -0.000157320348 -0.000158818101 -0.000068545969 6 0.000151808699 0.000237777838 -0.000264135369 7 -0.152042443282 0.013054159907 0.029560993968 8 0.000072698420 -0.000083120143 0.000113644418 9 0.000142803438 -0.000063217665 0.000044758171 10 0.002040715207 0.000537445405 -0.001052803850 11 0.000014636549 -0.001733580506 0.001925653565 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:00:03 2018 Module time: user time = 22.57 seconds = 0.38 minutes system time = 0.26 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 10513.21 seconds = 175.22 minutes system time = 41.23 seconds = 0.69 minutes total time = 3677 seconds = 61.28 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.133273972362 0.103544316268 -0.002829589854 2 -0.008492979558 -0.102553761880 0.034153758143 3 -0.004904807619 0.009138486615 -0.001080788752 4 -0.004013202390 0.002212634545 -0.000068076846 5 -0.000029680708 0.000084245313 0.000023287036 6 0.000024874451 -0.000063564558 0.000014538052 7 0.152319523113 -0.014032327839 -0.029153217048 8 0.000063023677 -0.000038778512 -0.000012462718 9 0.000000339980 0.000000261902 0.000003326276 10 -0.001993827280 -0.000351853881 0.000815902585 11 0.000300708608 0.002060342161 -0.001866676932 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000079094019 0.000225620848 0.000011350378 2 -0.001155613470 -0.000049338092 -0.000514308454 3 0.000647564947 0.000040153878 0.000252494612 4 -0.000072086804 0.000633355679 -0.000377065414 5 -0.000187001056 -0.000074572788 -0.000045258933 6 0.000176683149 0.000174213280 -0.000249597316 7 0.000277079831 -0.000978167932 0.000407776920 8 0.000135722097 -0.000121898655 0.000101181700 9 0.000143143418 -0.000062955764 0.000048084446 10 0.000046887928 0.000185591524 -0.000236901264 11 0.000315345157 0.000326761654 0.000058976634 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1672158418 1.3836611384 -0.1114014567 N -1.4934473672 -1.8406041531 0.9541537797 C 0.7853677534 -3.1950161929 0.1237005902 C 3.0415576330 -1.3665344997 0.0577582168 H 0.4662409342 -3.9008915127 -1.7997294766 H 1.1947519643 -4.8431974754 1.3154778608 N 2.0389038479 1.0847423858 -0.7563306287 H 4.5468130966 -2.0423891198 -1.2075061784 H 3.8782215879 -1.2009066259 1.9557161827 H 3.2581929903 2.0921734382 -1.8493344141 H -1.7082990038 -2.0830610257 2.8590054438 0.0000790940 0.0002256208 0.0000113504 -0.0011556135 -0.0000493381 -0.0005143085 0.0006475649 0.0000401539 0.0002524946 -0.0000720868 0.0006333557 -0.0003770654 -0.0001870011 -0.0000745728 -0.0000452589 0.0001766831 0.0001742133 -0.0002495973 0.0002770798 -0.0009781679 0.0004077769 0.0001357221 -0.0001218987 0.0001011817 0.0001431434 -0.0000629558 0.0000480844 0.0000468879 0.0001855915 -0.0002369013 0.0003153452 0.0003267617 0.0000589766 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.411411 1.805241 R(1,7) = 3.283975 1.737805 R(2,3) = 2.777964 1.470035 R(2,11) = 1.932202 1.022478 R(3,4) = 2.904838 1.537174 R(3,5) = 2.073568 1.097285 R(3,6) = 2.074712 1.097890 R(4,7) = 2.770706 1.466195 R(4,8) = 2.079295 1.100315 R(4,9) = 2.080789 1.101106 R(7,10) = 1.922561 1.017375 B(1,2,3) = 1.863965 106.797344 B(1,2,11) = 2.023236 115.922871 B(1,7,4) = 1.956407 112.093836 B(1,7,10) = 2.322819 133.087713 B(2,1,7) = 1.639524 93.937818 B(2,3,4) = 1.914558 109.696091 B(2,3,5) = 1.893383 108.482846 B(2,3,6) = 1.957854 112.176771 B(3,2,11) = 1.901541 108.950276 B(3,4,7) = 1.857187 106.408966 B(3,4,8) = 1.951407 111.807369 B(3,4,9) = 1.919523 109.980560 B(4,3,5) = 1.888891 108.225467 B(4,3,6) = 1.938886 111.089968 B(4,7,10) = 1.983548 113.648953 B(5,3,6) = 1.867924 107.024172 B(7,4,8) = 1.950610 111.761725 B(7,4,9) = 1.920999 110.065133 B(8,4,9) = 1.864844 106.847709 D(1,2,3,4) = 0.538659 30.862866 D(1,2,3,5) = -1.521334 -87.166040 D(1,2,3,6) = 2.702205 154.824926 D(1,7,4,3) = 0.419666 24.045115 D(1,7,4,8) = 2.554420 146.357478 D(1,7,4,9) = -1.659542 -95.084775 D(2,1,7,4) = -0.106172 -6.083231 D(2,1,7,10) = 2.800334 160.447341 D(2,3,4,7) = -0.619004 -35.466345 D(2,3,4,8) = -2.753254 -157.749850 D(2,3,4,9) = 1.461168 83.718787 D(3,2,1,7) = -0.256592 -14.701653 D(3,4,7,10) = -2.535138 -145.252730 D(4,3,2,11) = -1.658820 -95.043396 D(5,3,2,11) = 2.564372 146.927698 D(5,3,4,7) = 1.443779 82.722424 D(5,3,4,8) = -0.690471 -39.561081 D(5,3,4,9) = -2.759234 -158.092444 D(6,3,2,11) = 0.504726 28.918664 D(6,3,4,7) = -2.793588 -160.060796 D(6,3,4,8) = 1.355348 77.655699 D(6,3,4,9) = -0.713415 -40.875664 D(7,1,2,11) = 1.865625 106.892467 D(8,4,7,10) = -0.400385 -22.940366 D(9,4,7,10) = 1.668838 95.617381 Current energy : -312.6841306729 Energy change for the previous step: Projected : -0.0000991914 Actual : -0.0000633972 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 9 8 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.09629 Projected energy change by RFO approximation: 0.0000771480 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.805241 0.000554 -0.003991 1.801249 2 R(1,7) = 1.737805 -0.001263 0.000615 1.738420 3 R(2,3) = 1.470035 -0.004922 -0.001024 1.469011 4 R(2,11) = 1.022478 -0.000503 -0.000715 1.021762 5 R(3,4) = 1.537174 0.000144 0.000668 1.537842 6 R(3,5) = 1.097285 -0.000633 -0.000141 1.097144 7 R(3,6) = 1.097890 0.001679 0.000207 1.098097 8 R(4,7) = 1.466195 0.004871 0.000865 1.467060 9 R(4,8) = 1.100315 -0.000241 -0.000112 1.100203 10 R(4,9) = 1.101106 -0.000933 -0.000355 1.100752 11 R(7,10) = 1.017375 -0.001412 -0.000402 1.016974 12 B(1,2,3) = 106.797344 0.000019 0.305349 107.102693 13 B(1,2,11) = 115.922871 0.000009 1.227981 117.150852 14 B(1,7,4) = 112.093836 -0.000025 -0.173444 111.920392 15 B(1,7,10) = 133.087713 0.000026 -0.024469 133.063244 16 B(2,1,7) = 93.937818 0.000003 0.000940 93.938758 17 B(2,3,4) = 109.696091 -0.000015 -0.234041 109.462050 18 B(2,3,5) = 108.482846 0.000018 0.182508 108.665354 19 B(2,3,6) = 112.176771 -0.000012 -0.089108 112.087663 20 B(3,2,11) = 108.950276 0.000006 0.310892 109.261168 21 B(3,4,7) = 106.408966 0.000013 0.081029 106.489995 22 B(3,4,8) = 111.807369 -0.000002 -0.030889 111.776480 23 B(3,4,9) = 109.980560 -0.000002 -0.108289 109.872271 24 B(4,3,5) = 108.225467 -0.000011 -0.046296 108.179171 25 B(4,3,6) = 111.089968 0.000019 0.118462 111.208430 26 B(4,7,10) = 113.648953 -0.000002 -0.091372 113.557581 27 B(5,3,6) = 107.024172 0.000001 0.081093 107.105265 28 B(7,4,8) = 111.761725 -0.000010 -0.046908 111.714817 29 B(7,4,9) = 110.065133 -0.000007 0.042158 110.107290 30 B(8,4,9) = 106.847709 0.000007 0.059584 106.907292 31 D(1,2,3,4) = 30.862866 0.000002 -0.176355 30.686512 32 D(1,2,3,5) = -87.166040 0.000005 -0.093393 -87.259433 33 D(1,2,3,6) = 154.824926 0.000003 -0.257059 154.567867 34 D(1,7,4,3) = 24.045115 0.000000 0.336839 24.381954 35 D(1,7,4,8) = 146.357478 0.000000 0.323888 146.681366 36 D(1,7,4,9) = -95.084775 -0.000000 0.396141 -94.688634 37 D(2,1,7,4) = -6.083231 0.000001 -0.368263 -6.451494 38 D(2,1,7,10) = 160.447341 0.000000 -1.935305 158.512036 39 D(2,3,4,7) = -35.466345 -0.000002 -0.039402 -35.505747 40 D(2,3,4,8) = -157.749850 -0.000001 -0.016372 -157.766222 41 D(2,3,4,9) = 83.718787 -0.000002 -0.000643 83.718143 42 D(3,2,1,7) = -14.701653 -0.000003 0.261833 -14.439820 43 D(3,4,7,10) = -145.252730 -0.000000 1.568131 -143.684599 44 D(4,3,2,11) = -95.043396 -0.000004 -2.096844 -97.140240 45 D(5,3,2,11) = 146.927698 -0.000002 -2.013882 144.913815 46 D(5,3,4,7) = 82.722424 -0.000000 0.021094 82.743518 47 D(5,3,4,8) = -39.561081 0.000001 0.044125 -39.516957 48 D(5,3,4,9) = -158.092444 -0.000000 0.059854 -158.032591 49 D(6,3,2,11) = 28.918664 -0.000003 -2.177549 26.741115 50 D(6,3,4,7) = -160.060796 0.000001 0.159015 -159.901781 51 D(6,3,4,8) = 77.655699 0.000002 0.182045 77.837744 52 D(6,3,4,9) = -40.875664 0.000001 0.197774 -40.677890 53 D(7,1,2,11) = 106.892467 0.000004 1.738612 108.631078 54 D(8,4,7,10) = -22.940366 -0.000000 1.555179 -21.385187 55 D(9,4,7,10) = 95.617381 -0.000001 1.627432 97.244813 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68413067 -6.34e-05 5.97e-04 1.79e-04 o 3.80e-02 1.30e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6069298747 0.7408743679 -0.0627343226 N -0.7855256676 -0.9582390031 0.5078940148 C 0.4138719071 -1.6876660226 0.0750269049 C 1.6118109019 -0.7243089295 0.0320848557 H 0.2453819833 -2.0697939445 -0.9395241749 H 0.6238180798 -2.5543136901 0.7158554489 N 1.0878181944 0.5722635771 -0.4113069128 H 2.4070041886 -1.0912575952 -0.6338458759 H 2.0529566272 -0.6308104544 1.0362276693 H 1.7270918143 1.0844011009 -1.0140339795 H -0.9237328486 -1.1014296609 1.5100882883 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.613712522904 0.734915645668 -0.061057519475 N -0.792308315825 -0.964197725376 0.509570817974 C 0.407089258881 -1.693624744881 0.076703708041 C 1.605028253627 -0.730267651749 0.033761658784 H 0.238599335089 -2.075752666746 -0.937847371819 H 0.617035431586 -2.560272412390 0.717532252026 N 1.081035546127 0.566304854842 -0.409630109640 H 2.400221540363 -1.097216317507 -0.632169072762 H 2.046173979001 -0.636769176675 1.037904472403 H 1.720309166087 1.078442378679 -1.012357176394 H -0.930515496879 -1.107388383139 1.511765091381 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 03:02:50 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.613712522904 0.734915645668 -0.061057519475 55.934937475000 N -0.792308315825 -0.964197725376 0.509570817974 14.003074004780 C 0.407089258881 -1.693624744881 0.076703708041 12.000000000000 C 1.605028253627 -0.730267651749 0.033761658784 12.000000000000 H 0.238599335089 -2.075752666746 -0.937847371819 1.007825032070 H 0.617035431586 -2.560272412390 0.717532252026 1.007825032070 N 1.081035546127 0.566304854842 -0.409630109640 14.003074004780 H 2.400221540363 -1.097216317507 -0.632169072762 1.007825032070 H 2.046173979001 -0.636769176675 1.037904472403 1.007825032070 H 1.720309166087 1.078442378679 -1.012357176394 1.007825032070 H -0.930515496879 -1.107388383139 1.511765091381 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21383 B = 0.12343 C = 0.08282 [cm^-1] Rotational constants: A = 6410.38080 B = 3700.39460 C = 2483.00951 [MHz] Nuclear repulsion = 239.929149163999654 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1928 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4892996213E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68521443053254 -3.12685e+02 3.15190e-04 @DF-UKS iter 1: -312.68411107270333 1.10336e-03 9.27692e-05 @DF-UKS iter 2: -312.68401036086942 1.00712e-04 2.27267e-04 DIIS @DF-UKS iter 3: -312.68412410358405 -1.13743e-04 1.12871e-04 DIIS @DF-UKS iter 4: -312.68412497075980 -8.67176e-07 1.17239e-04 DIIS @DF-UKS iter 5: -312.68414809414628 -2.31234e-05 1.61993e-05 DIIS @DF-UKS iter 6: -312.68414936625345 -1.27211e-06 7.17877e-06 DIIS @DF-UKS iter 7: -312.68415040873487 -1.04248e-06 3.66571e-06 DIIS @DF-UKS iter 8: -312.68415074587006 -3.37135e-07 2.14162e-06 DIIS @DF-UKS iter 9: -312.68415081440156 -6.85315e-08 1.00932e-06 DIIS @DF-UKS iter 10: -312.68415082919353 -1.47920e-08 5.39845e-07 DIIS @DF-UKS iter 11: -312.68415084233726 -1.31437e-08 4.45508e-07 DIIS @DF-UKS iter 12: -312.68415084435628 -2.01902e-09 4.61304e-07 DIIS @DF-UKS iter 13: -312.68415083600939 8.34689e-09 4.48427e-07 DIIS @DF-UKS iter 14: -312.68415083260066 3.40873e-09 1.37815e-07 DIIS @DF-UKS iter 15: -312.68415083308179 -4.81123e-10 1.16578e-07 DIIS @DF-UKS iter 16: -312.68415083364630 -5.64512e-10 1.58244e-07 DIIS @DF-UKS iter 17: -312.68415083293308 7.13214e-10 1.51582e-07 DIIS @DF-UKS iter 18: -312.68415083221004 7.23048e-10 5.77644e-08 DIIS @DF-UKS iter 19: -312.68415083228695 -7.69091e-11 4.87225e-08 DIIS @DF-UKS iter 20: -312.68415083225420 3.27418e-11 3.38012e-08 DIIS @DF-UKS iter 21: -312.68415083204047 2.13731e-10 3.92621e-08 DIIS @DF-UKS iter 22: -312.68415083187352 1.66949e-10 1.95600e-08 DIIS @DF-UKS iter 23: -312.68415083185607 1.74509e-11 8.06973e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 1.073630074E-11 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.073630074E-11 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.185472 2A -14.155591 3A -10.084026 4A -10.075636 5A -3.375030 6A -2.177212 7A -2.147987 8A -2.140955 9A -0.844138 10A -0.792112 11A -0.650018 12A -0.544039 13A -0.459046 14A -0.421277 15A -0.382617 16A -0.361975 17A -0.336925 18A -0.309234 19A -0.280775 20A -0.221423 21A -0.199665 22A -0.152950 23A -0.135138 24A -0.124894 Alpha Virtual: 25A -0.093963 26A -0.057710 27A -0.038090 28A 0.010598 29A 0.014185 30A 0.020508 31A 0.044327 32A 0.054715 33A 0.055580 34A 0.059284 35A 0.084249 36A 0.090187 37A 0.094026 38A 0.106132 39A 0.125714 40A 0.142203 41A 0.147234 42A 0.160665 43A 0.169232 44A 0.185646 45A 0.193137 46A 0.194432 47A 0.204726 48A 0.222428 49A 0.235615 50A 0.243309 51A 0.261979 52A 0.263497 53A 0.271635 54A 0.285746 55A 0.299744 56A 0.305197 57A 0.342201 58A 0.356348 59A 0.613208 60A 0.636006 61A 0.649572 62A 0.665717 63A 0.679420 64A 0.682564 65A 0.703929 66A 0.734807 67A 0.764498 68A 0.772886 69A 0.862111 70A 0.900983 71A 0.913981 72A 0.932379 73A 0.961718 74A 0.985246 75A 1.015348 76A 1.026252 77A 1.045039 78A 1.051685 79A 1.072184 80A 1.103409 81A 1.142279 82A 1.178029 83A 1.316840 84A 1.328158 85A 1.372986 86A 1.420148 87A 1.513076 88A 1.547792 89A 1.631646 90A 1.660154 91A 1.672602 92A 1.705330 93A 1.808772 94A 1.860050 95A 1.886821 96A 1.963566 97A 1.983441 98A 2.010602 99A 2.068463 100A 2.117789 101A 2.204831 102A 2.262754 103A 2.279228 104A 2.323892 105A 2.442163 106A 2.483761 107A 2.513653 108A 2.562696 109A 2.613350 110A 2.633875 111A 2.666444 112A 2.676585 113A 2.796161 114A 2.805776 115A 2.880524 116A 2.942866 117A 2.961777 118A 3.033970 119A 3.361419 120A 3.400553 121A 3.474033 122A 3.527159 123A 3.569128 124A 3.589014 125A 4.158662 126A 4.249264 127A 4.472331 128A 4.756209 129A 5.437192 130A 37.617488 Beta Occupied: 1A -14.185472 2A -14.155591 3A -10.084026 4A -10.075636 5A -3.375030 6A -2.177212 7A -2.147987 8A -2.140955 9A -0.844138 10A -0.792112 11A -0.650018 12A -0.544039 13A -0.459046 14A -0.421277 15A -0.382617 16A -0.361975 17A -0.336925 18A -0.309234 19A -0.280775 20A -0.221423 21A -0.199665 22A -0.152950 23A -0.135138 24A -0.124894 Beta Virtual: 25A -0.093963 26A -0.057710 27A -0.038090 28A 0.010598 29A 0.014185 30A 0.020508 31A 0.044327 32A 0.054715 33A 0.055580 34A 0.059284 35A 0.084249 36A 0.090187 37A 0.094026 38A 0.106132 39A 0.125714 40A 0.142203 41A 0.147234 42A 0.160665 43A 0.169232 44A 0.185646 45A 0.193137 46A 0.194432 47A 0.204726 48A 0.222428 49A 0.235615 50A 0.243309 51A 0.261979 52A 0.263497 53A 0.271635 54A 0.285746 55A 0.299744 56A 0.305197 57A 0.342201 58A 0.356348 59A 0.613208 60A 0.636006 61A 0.649572 62A 0.665717 63A 0.679420 64A 0.682564 65A 0.703929 66A 0.734807 67A 0.764498 68A 0.772886 69A 0.862111 70A 0.900983 71A 0.913981 72A 0.932379 73A 0.961718 74A 0.985246 75A 1.015348 76A 1.026252 77A 1.045039 78A 1.051685 79A 1.072184 80A 1.103409 81A 1.142279 82A 1.178029 83A 1.316840 84A 1.328158 85A 1.372986 86A 1.420148 87A 1.513076 88A 1.547792 89A 1.631646 90A 1.660154 91A 1.672602 92A 1.705330 93A 1.808772 94A 1.860050 95A 1.886821 96A 1.963566 97A 1.983441 98A 2.010602 99A 2.068463 100A 2.117789 101A 2.204831 102A 2.262754 103A 2.279228 104A 2.323892 105A 2.442163 106A 2.483761 107A 2.513653 108A 2.562696 109A 2.613350 110A 2.633875 111A 2.666444 112A 2.676585 113A 2.796161 114A 2.805776 115A 2.880524 116A 2.942866 117A 2.961777 118A 3.033970 119A 3.361419 120A 3.400553 121A 3.474033 122A 3.527159 123A 3.569128 124A 3.589014 125A 4.158662 126A 4.249264 127A 4.472331 128A 4.756209 129A 5.437192 130A 37.617488 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68415083185607 => Energetics <= Nuclear Repulsion Energy = 239.9291491639996536 One-Electron Energy = -950.1089985651672123 Two-Electron Energy = 437.6020977454705303 DFT Exchange-Correlation Energy = -40.1063991761590657 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6841508318560727 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 19.5893 Y: -22.6180 Z: 2.0225 Electronic Dipole Moment: [e a0] X: -19.3095 Y: 23.0246 Z: -1.9595 Dipole Moment: [e a0] X: 0.2798 Y: 0.4066 Z: 0.0630 Total: 0.4976 Dipole Moment: [D] X: 0.7112 Y: 1.0335 Z: 0.1602 Total: 1.2647 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:04:45 2018 Module time: user time = 242.19 seconds = 4.04 minutes system time = 1.96 seconds = 0.03 minutes total time = 115 seconds = 1.92 minutes Total time: user time = 11411.72 seconds = 190.20 minutes system time = 43.65 seconds = 0.73 minutes total time = 3959 seconds = 65.98 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 03:04:45 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.613712522904 0.734915645668 -0.061057519475 55.934937475000 N -0.792308315825 -0.964197725376 0.509570817974 14.003074004780 C 0.407089258881 -1.693624744881 0.076703708041 12.000000000000 C 1.605028253627 -0.730267651749 0.033761658784 12.000000000000 H 0.238599335089 -2.075752666746 -0.937847371819 1.007825032070 H 0.617035431586 -2.560272412390 0.717532252026 1.007825032070 N 1.081035546127 0.566304854842 -0.409630109640 14.003074004780 H 2.400221540363 -1.097216317507 -0.632169072762 1.007825032070 H 2.046173979001 -0.636769176675 1.037904472403 1.007825032070 H 1.720309166087 1.078442378679 -1.012357176394 1.007825032070 H -0.930515496879 -1.107388383139 1.511765091381 1.007825032070 Nuclear repulsion = 239.929149163999654 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1928 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.131752937794 -0.105347997191 0.003302211246 2 0.008837106469 0.103741156233 -0.035234092706 3 0.005003199506 -0.008763634212 0.001110282754 4 0.004082201930 -0.002072473553 -0.000089420472 5 -0.000033327502 -0.000000522822 0.000008063937 6 -0.000087313158 0.000100650904 -0.000020729530 7 -0.151057212520 0.014431825876 0.029424488471 8 0.000020313617 -0.000020984036 0.000036934548 9 0.000074779418 -0.000121775774 0.000026106460 10 0.001901803529 0.000301399560 -0.000871387454 11 -0.000090743954 -0.001928598956 0.001763382756 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:04:55 2018 Module time: user time = 22.67 seconds = 0.38 minutes system time = 0.41 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 11434.39 seconds = 190.57 minutes system time = 44.06 seconds = 0.73 minutes total time = 3969 seconds = 66.15 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.131545202121 0.105523857029 -0.003449231418 2 -0.009285864452 -0.103672264141 0.035039633389 3 -0.004563789182 0.008639632452 -0.001078607312 4 -0.004301086767 0.002553356479 -0.000096561272 5 -0.000029445075 0.000085547757 0.000023004122 6 0.000024481825 -0.000063492663 0.000014987126 7 0.151295284444 -0.014734095687 -0.029458201298 8 0.000062977064 -0.000039278489 -0.000012290123 9 -0.000004815057 0.000003012151 0.000001235940 10 -0.001984992889 -0.000323602684 0.000843846507 11 0.000332452349 0.002027327920 -0.001827815583 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000207735673 0.000175859838 -0.000147020172 2 -0.000448757983 0.000068892092 -0.000194459318 3 0.000439410324 -0.000124001760 0.000031675442 4 -0.000218884837 0.000480882926 -0.000185981743 5 -0.000062772576 0.000085024935 0.000031068058 6 -0.000062831333 0.000037158241 -0.000005742405 7 0.000238071925 -0.000302269811 -0.000033712827 8 0.000083290681 -0.000060262524 0.000024644425 9 0.000069964361 -0.000118763623 0.000027342400 10 -0.000083189360 -0.000022203124 -0.000027540947 11 0.000241708395 0.000098728964 -0.000064432827 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1597485926 1.3887893011 -0.1153819902 N -1.4972457297 -1.8220696389 0.9629492913 C 0.7692872109 -3.2004869397 0.1449490016 C 3.0330638349 -1.3800058655 0.0638002889 H 0.4508873988 -3.9226040598 -1.7722746872 H 1.1660279800 -4.8382136850 1.3559394478 N 2.0428611221 1.0701610834 -0.7740887230 H 4.5357613695 -2.0734383486 -1.1946264172 H 3.8667084405 -1.2033193538 1.9613552049 H 3.2509131878 2.0379607458 -1.9130778120 H -1.7584194515 -2.0926607669 2.8568220000 0.0002077357 0.0001758598 -0.0001470202 -0.0004487580 0.0000688921 -0.0001944593 0.0004394103 -0.0001240018 0.0000316754 -0.0002188848 0.0004808829 -0.0001859817 -0.0000627726 0.0000850249 0.0000310681 -0.0000628313 0.0000371582 -0.0000057424 0.0002380719 -0.0003022698 -0.0000337128 0.0000832907 -0.0000602625 0.0000246444 0.0000699644 -0.0001187636 0.0000273424 -0.0000831894 -0.0000222031 -0.0000275409 0.0002417084 0.0000987290 -0.0000644328 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.403868 1.801249 R(1,7) = 3.285137 1.738420 R(2,3) = 2.776028 1.469011 R(2,11) = 1.930851 1.021762 R(3,4) = 2.906101 1.537842 R(3,5) = 2.073301 1.097144 R(3,6) = 2.075102 1.098097 R(4,7) = 2.772342 1.467060 R(4,8) = 2.079083 1.100203 R(4,9) = 2.080119 1.100752 R(7,10) = 1.921802 1.016974 B(1,2,3) = 1.869295 107.102693 B(1,2,11) = 2.044668 117.150852 B(1,7,4) = 1.953379 111.920392 B(1,7,10) = 2.322392 133.063244 B(2,1,7) = 1.639541 93.938758 B(2,3,4) = 1.910473 109.462050 B(2,3,5) = 1.896568 108.665354 B(2,3,6) = 1.956299 112.087663 B(3,2,11) = 1.906967 109.261168 B(3,4,7) = 1.858601 106.489995 B(3,4,8) = 1.950868 111.776480 B(3,4,9) = 1.917633 109.872271 B(4,3,5) = 1.888083 108.179171 B(4,3,6) = 1.940953 111.208430 B(4,7,10) = 1.981954 113.557581 B(5,3,6) = 1.869340 107.105265 B(7,4,8) = 1.949791 111.714817 B(7,4,9) = 1.921735 110.107290 B(8,4,9) = 1.865884 106.907292 D(1,2,3,4) = 0.535581 30.686512 D(1,2,3,5) = -1.522964 -87.259433 D(1,2,3,6) = 2.697718 154.567867 D(1,7,4,3) = 0.425545 24.381954 D(1,7,4,8) = 2.560073 146.681366 D(1,7,4,9) = -1.652628 -94.688634 D(2,1,7,4) = -0.112600 -6.451494 D(2,1,7,10) = 2.766557 158.512036 D(2,3,4,7) = -0.619692 -35.505747 D(2,3,4,8) = -2.753540 -157.766222 D(2,3,4,9) = 1.461157 83.718143 D(3,2,1,7) = -0.252022 -14.439820 D(3,4,7,10) = -2.507769 -143.684599 D(4,3,2,11) = -1.695417 -97.140240 D(5,3,2,11) = 2.529223 144.913815 D(5,3,4,7) = 1.444147 82.743518 D(5,3,4,8) = -0.689701 -39.516957 D(5,3,4,9) = -2.758189 -158.032591 D(6,3,2,11) = 0.466721 26.741115 D(6,3,4,7) = -2.790813 -159.901781 D(6,3,4,8) = 1.358525 77.837744 D(6,3,4,9) = -0.709963 -40.677890 D(7,1,2,11) = 1.895970 108.631078 D(8,4,7,10) = -0.373242 -21.385187 D(9,4,7,10) = 1.697242 97.244813 Current energy : -312.6841508319 Energy change for the previous step: Projected : 0.0000771480 Actual : -0.0000201590 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 10 9 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.06398 Projected energy change by RFO approximation: -0.0000713388 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.801249 -0.000420 -0.002882 1.798367 2 R(1,7) = 1.738420 0.000651 0.000799 1.739219 3 R(2,3) = 1.469011 -0.001158 -0.000440 1.468571 4 R(2,11) = 1.021762 0.000260 -0.000363 1.021400 5 R(3,4) = 1.537842 0.000413 0.000461 1.538304 6 R(3,5) = 1.097144 0.000532 0.000116 1.097260 7 R(3,6) = 1.098097 0.000003 -0.000063 1.098034 8 R(4,7) = 1.467060 0.002079 0.000548 1.467608 9 R(4,8) = 1.100203 -0.000145 -0.000087 1.100117 10 R(4,9) = 1.100752 -0.000507 -0.000268 1.100484 11 R(7,10) = 1.016974 0.001167 0.000162 1.017135 12 B(1,2,3) = 107.102693 0.000004 0.176914 107.279607 13 B(1,2,11) = 117.150852 -0.000003 0.674753 117.825605 14 B(1,7,4) = 111.920392 -0.000007 -0.094144 111.826249 15 B(1,7,10) = 133.063244 0.000011 -0.011930 133.051313 16 B(2,1,7) = 93.938758 0.000002 0.017748 93.956506 17 B(2,3,4) = 109.462050 0.000001 -0.075606 109.386445 18 B(2,3,5) = 108.665354 0.000006 0.138653 108.804007 19 B(2,3,6) = 112.087663 0.000000 0.008308 112.095971 20 B(3,2,11) = 109.261168 0.000013 0.288391 109.549560 21 B(3,4,7) = 106.489995 -0.000002 0.020333 106.510327 22 B(3,4,8) = 111.776480 0.000002 -0.004968 111.771512 23 B(3,4,9) = 109.872271 0.000005 -0.025320 109.846951 24 B(4,3,5) = 108.179171 -0.000003 -0.022652 108.156519 25 B(4,3,6) = 111.208430 -0.000003 -0.035896 111.172534 26 B(4,7,10) = 113.557581 -0.000005 -0.103899 113.453682 27 B(5,3,6) = 107.105265 -0.000001 -0.007130 107.098135 28 B(7,4,8) = 111.714817 -0.000001 -0.005779 111.709038 29 B(7,4,9) = 110.107290 -0.000006 -0.036347 110.070943 30 B(8,4,9) = 106.907292 0.000002 0.049418 106.956710 31 D(1,2,3,4) = 30.686512 0.000001 -0.201931 30.484580 32 D(1,2,3,5) = -87.259433 0.000001 -0.211777 -87.471210 33 D(1,2,3,6) = 154.567867 0.000000 -0.297068 154.270799 34 D(1,7,4,3) = 24.381954 -0.000001 0.170110 24.552064 35 D(1,7,4,8) = 146.681366 -0.000000 0.173889 146.855256 36 D(1,7,4,9) = -94.688634 -0.000001 0.208211 -94.480423 37 D(2,1,7,4) = -6.451494 0.000001 -0.255167 -6.706661 38 D(2,1,7,10) = 158.512036 -0.000001 -1.300596 157.211440 39 D(2,3,4,7) = -35.505747 -0.000000 0.057761 -35.447986 40 D(2,3,4,8) = -157.766222 -0.000000 0.054478 -157.711745 41 D(2,3,4,9) = 83.718143 -0.000002 0.012473 83.730617 42 D(3,2,1,7) = -14.439820 -0.000001 0.244003 -14.195818 43 D(3,4,7,10) = -143.684599 -0.000000 0.984098 -142.700501 44 D(4,3,2,11) = -97.140240 -0.000001 -1.367053 -98.507292 45 D(5,3,2,11) = 144.913815 -0.000001 -1.376898 143.536917 46 D(5,3,4,7) = 82.743518 0.000001 0.168582 82.912101 47 D(5,3,4,8) = -39.516957 0.000001 0.165299 -39.351658 48 D(5,3,4,9) = -158.032591 -0.000000 0.123294 -157.909296 49 D(6,3,2,11) = 26.741115 -0.000001 -1.462189 25.278926 50 D(6,3,4,7) = -159.901781 -0.000000 0.125742 -159.776039 51 D(6,3,4,8) = 77.837744 0.000000 0.122459 77.960202 52 D(6,3,4,9) = -40.677890 -0.000001 0.080454 -40.597436 53 D(7,1,2,11) = 108.631078 0.000003 1.259730 109.890808 54 D(8,4,7,10) = -21.385187 -0.000000 0.987878 -20.397309 55 D(9,4,7,10) = 97.244813 -0.000001 1.022199 98.267012 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68415083 -2.02e-05 2.52e-04 * 7.41e-05 o 2.55e-02 8.62e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6082319842 0.7394479840 -0.0601587904 N -0.7894936589 -0.9556138476 0.5125841178 C 0.4065722947 -1.6914943389 0.0829258692 C 1.6068845058 -0.7306741145 0.0333983901 H 0.2379672282 -2.0804585411 -0.9291303082 H 0.6153857064 -2.5539664976 0.7296236719 N 1.0853211438 0.5654898060 -0.4158264848 H 2.4002048011 -1.1027389360 -0.6317837824 H 2.0487806286 -0.6328253328 1.0365028369 H 1.7197067964 1.0646610539 -1.0346536867 H -0.9441412869 -1.1076534346 1.5106949171 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.611811495212 0.736212065351 -0.060793959742 N -0.793073169911 -0.958849766211 0.511948948405 C 0.402992783678 -1.694730257553 0.082290699804 C 1.603304994787 -0.733910033093 0.032763220783 H 0.234387717197 -2.083694459725 -0.929765477559 H 0.611806195365 -2.557202416251 0.728988502546 N 1.081741632754 0.562253887351 -0.416461654204 H 2.396625290009 -1.105974854603 -0.632418951731 H 2.045201117604 -0.636061251464 1.035867667496 H 1.716127285327 1.061425135285 -1.035288856057 H -0.947720797921 -1.110889353223 1.510059747754 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 03:07:41 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.611811495212 0.736212065351 -0.060793959742 55.934937475000 N -0.793073169911 -0.958849766211 0.511948948405 14.003074004780 C 0.402992783678 -1.694730257553 0.082290699804 12.000000000000 C 1.603304994787 -0.733910033093 0.032763220783 12.000000000000 H 0.234387717197 -2.083694459725 -0.929765477559 1.007825032070 H 0.611806195365 -2.557202416251 0.728988502546 1.007825032070 N 1.081741632754 0.562253887351 -0.416461654204 14.003074004780 H 2.396625290009 -1.105974854603 -0.632418951731 1.007825032070 H 2.045201117604 -0.636061251464 1.035867667496 1.007825032070 H 1.716127285327 1.061425135285 -1.035288856057 1.007825032070 H -0.947720797921 -1.110889353223 1.510059747754 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21385 B = 0.12347 C = 0.08283 [cm^-1] Rotational constants: A = 6411.17473 B = 3701.65020 C = 2483.16464 [MHz] Nuclear repulsion = 239.948109965753645 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1938 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4908467615E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68471712344507 -3.12685e+02 2.69974e-04 @DF-UKS iter 1: -312.68413651896969 5.80604e-04 6.76558e-05 @DF-UKS iter 2: -312.68407642444419 6.00945e-05 1.70674e-04 DIIS @DF-UKS iter 3: -312.68414706081103 -7.06364e-05 5.90739e-05 DIIS @DF-UKS iter 4: -312.68414092986916 6.13094e-06 6.28205e-05 DIIS @DF-UKS iter 5: -312.68415389404083 -1.29642e-05 1.06083e-05 DIIS @DF-UKS iter 6: -312.68415438542570 -4.91385e-07 5.52331e-06 DIIS @DF-UKS iter 7: -312.68415475755478 -3.72129e-07 1.79206e-06 DIIS @DF-UKS iter 8: -312.68415490534483 -1.47790e-07 1.29566e-06 DIIS @DF-UKS iter 9: -312.68415493206516 -2.67203e-08 5.80222e-07 DIIS @DF-UKS iter 10: -312.68415493666998 -4.60483e-09 2.89100e-07 DIIS @DF-UKS iter 11: -312.68415493902000 -2.35002e-09 1.62076e-07 DIIS @DF-UKS iter 12: -312.68415494077067 -1.75066e-09 1.76522e-07 DIIS @DF-UKS iter 13: -312.68415493949459 1.27608e-09 1.57848e-07 DIIS @DF-UKS iter 14: -312.68415493862199 8.72603e-10 1.10680e-07 DIIS @DF-UKS iter 15: -312.68415493886675 -2.44768e-10 1.58527e-07 DIIS @DF-UKS iter 16: -312.68415493902961 -1.62856e-10 1.03718e-07 DIIS @DF-UKS iter 17: -312.68415493845436 5.75255e-10 6.49172e-08 DIIS @DF-UKS iter 18: -312.68415493837080 8.35598e-11 1.83219e-08 DIIS @DF-UKS iter 19: -312.68415493837296 -2.16005e-12 8.95025e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 4.446256696E-10 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 4.446256696E-10 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.184973 2A -14.156436 3A -10.083992 4A -10.076072 5A -3.374885 6A -2.176987 7A -2.147933 8A -2.140729 9A -0.844010 10A -0.792362 11A -0.650155 12A -0.544176 13A -0.459086 14A -0.421459 15A -0.382796 16A -0.362132 17A -0.337383 18A -0.309010 19A -0.281562 20A -0.221180 21A -0.199952 22A -0.152878 23A -0.134739 24A -0.124630 Alpha Virtual: 25A -0.093637 26A -0.057853 27A -0.037948 28A 0.010631 29A 0.014305 30A 0.020468 31A 0.044422 32A 0.054641 33A 0.055468 34A 0.059196 35A 0.084223 36A 0.090234 37A 0.093984 38A 0.106021 39A 0.125794 40A 0.142040 41A 0.147471 42A 0.160315 43A 0.168998 44A 0.185911 45A 0.193110 46A 0.194406 47A 0.205062 48A 0.222107 49A 0.234875 50A 0.243904 51A 0.262087 52A 0.263196 53A 0.271438 54A 0.285885 55A 0.299424 56A 0.305324 57A 0.342019 58A 0.355658 59A 0.614078 60A 0.635954 61A 0.649562 62A 0.665730 63A 0.679761 64A 0.682940 65A 0.703768 66A 0.734344 67A 0.764481 68A 0.772668 69A 0.861698 70A 0.900974 71A 0.914361 72A 0.932497 73A 0.961450 74A 0.986181 75A 1.015487 76A 1.025579 77A 1.044833 78A 1.049208 79A 1.071652 80A 1.103149 81A 1.142185 82A 1.176304 83A 1.316979 84A 1.328593 85A 1.373581 86A 1.421130 87A 1.511245 88A 1.547475 89A 1.629433 90A 1.661155 91A 1.672071 92A 1.706527 93A 1.809011 94A 1.858751 95A 1.885624 96A 1.964529 97A 1.983416 98A 2.010865 99A 2.067413 100A 2.117678 101A 2.202014 102A 2.265441 103A 2.278359 104A 2.324725 105A 2.443222 106A 2.482977 107A 2.514892 108A 2.561255 109A 2.614042 110A 2.632909 111A 2.664488 112A 2.677101 113A 2.795897 114A 2.806025 115A 2.879414 116A 2.942843 117A 2.963443 118A 3.031993 119A 3.361556 120A 3.399733 121A 3.473130 122A 3.528723 123A 3.567326 124A 3.588291 125A 4.158056 126A 4.249337 127A 4.472817 128A 4.755523 129A 5.434099 130A 37.610387 Beta Occupied: 1A -14.184973 2A -14.156436 3A -10.083992 4A -10.076072 5A -3.374885 6A -2.176987 7A -2.147933 8A -2.140729 9A -0.844010 10A -0.792362 11A -0.650155 12A -0.544176 13A -0.459086 14A -0.421459 15A -0.382796 16A -0.362132 17A -0.337383 18A -0.309010 19A -0.281562 20A -0.221180 21A -0.199952 22A -0.152878 23A -0.134738 24A -0.124630 Beta Virtual: 25A -0.093637 26A -0.057853 27A -0.037948 28A 0.010631 29A 0.014305 30A 0.020468 31A 0.044422 32A 0.054641 33A 0.055468 34A 0.059196 35A 0.084223 36A 0.090234 37A 0.093984 38A 0.106021 39A 0.125794 40A 0.142040 41A 0.147471 42A 0.160315 43A 0.168998 44A 0.185910 45A 0.193110 46A 0.194406 47A 0.205062 48A 0.222107 49A 0.234875 50A 0.243904 51A 0.262087 52A 0.263196 53A 0.271438 54A 0.285885 55A 0.299424 56A 0.305324 57A 0.342019 58A 0.355658 59A 0.614078 60A 0.635954 61A 0.649562 62A 0.665730 63A 0.679761 64A 0.682940 65A 0.703768 66A 0.734345 67A 0.764481 68A 0.772668 69A 0.861698 70A 0.900974 71A 0.914361 72A 0.932497 73A 0.961450 74A 0.986181 75A 1.015487 76A 1.025579 77A 1.044833 78A 1.049208 79A 1.071652 80A 1.103149 81A 1.142185 82A 1.176304 83A 1.316979 84A 1.328593 85A 1.373581 86A 1.421130 87A 1.511245 88A 1.547475 89A 1.629433 90A 1.661155 91A 1.672071 92A 1.706527 93A 1.809011 94A 1.858751 95A 1.885624 96A 1.964529 97A 1.983416 98A 2.010865 99A 2.067413 100A 2.117678 101A 2.202014 102A 2.265441 103A 2.278359 104A 2.324725 105A 2.443222 106A 2.482977 107A 2.514892 108A 2.561255 109A 2.614042 110A 2.632909 111A 2.664488 112A 2.677102 113A 2.795897 114A 2.806025 115A 2.879414 116A 2.942843 117A 2.963443 118A 3.031993 119A 3.361556 120A 3.399733 121A 3.473130 122A 3.528723 123A 3.567326 124A 3.588291 125A 4.158056 126A 4.249337 127A 4.472817 128A 4.755523 129A 5.434099 130A 37.610388 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68415493837296 => Energetics <= Nuclear Repulsion Energy = 239.9481099657536447 One-Electron Energy = -950.1449503072167317 Two-Electron Energy = 437.6184690317835475 DFT Exchange-Correlation Energy = -40.1057836286934730 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6841549383729557 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 19.5131 Y: -22.6786 Z: 2.0097 Electronic Dipole Moment: [e a0] X: -19.2425 Y: 23.0610 Z: -1.9481 Dipole Moment: [e a0] X: 0.2706 Y: 0.3823 Z: 0.0615 Total: 0.4724 Dipole Moment: [D] X: 0.6878 Y: 0.9718 Z: 0.1564 Total: 1.2008 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:09:17 2018 Module time: user time = 204.09 seconds = 3.40 minutes system time = 1.66 seconds = 0.03 minutes total time = 96 seconds = 1.60 minutes Total time: user time = 12298.28 seconds = 204.97 minutes system time = 46.08 seconds = 0.77 minutes total time = 4231 seconds = 70.52 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 03:09:17 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.611811495212 0.736212065351 -0.060793959742 55.934937475000 N -0.793073169911 -0.958849766211 0.511948948405 14.003074004780 C 0.402992783678 -1.694730257553 0.082290699804 12.000000000000 C 1.603304994787 -0.733910033093 0.032763220783 12.000000000000 H 0.234387717197 -2.083694459725 -0.929765477559 1.007825032070 H 0.611806195365 -2.557202416251 0.728988502546 1.007825032070 N 1.081741632754 0.562253887351 -0.416461654204 14.003074004780 H 2.396625290009 -1.105974854603 -0.632418951731 1.007825032070 H 2.045201117604 -0.636061251464 1.035867667496 1.007825032070 H 1.716127285327 1.061425135285 -1.035288856057 1.007825032070 H -0.947720797921 -1.110889353223 1.510059747754 1.007825032070 Nuclear repulsion = 239.948109965753645 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1938 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.130331335098 -0.106861634803 0.003546111799 2 0.009536300414 0.104764331161 -0.035520848003 3 0.004582659139 -0.008366209739 0.000973090352 4 0.004454663563 -0.002605838341 0.000005164302 5 0.000078961555 -0.000038879362 -0.000039883130 6 -0.000079302144 0.000146384337 -0.000024317284 7 -0.150343971759 0.014918366654 0.029765410627 8 0.000024920935 0.000026946112 -0.000006175408 9 0.000023608610 -0.000037523954 -0.000025662053 10 0.002084752959 0.000255935013 -0.000940041240 11 -0.000285128118 -0.001878169630 0.001732428493 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:09:26 2018 Module time: user time = 22.14 seconds = 0.37 minutes system time = 0.34 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 12320.42 seconds = 205.34 minutes system time = 46.42 seconds = 0.77 minutes total time = 4240 seconds = 70.67 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.130212044030 0.106869028952 -0.003618127078 2 -0.009748858190 -0.104645527112 0.035530152765 3 -0.004387352620 0.008377404964 -0.001070518532 4 -0.004451578762 0.002741950434 -0.000098633253 5 -0.000029075871 0.000085591264 0.000022681529 6 0.000024403111 -0.000063595228 0.000015246113 7 0.150371685474 -0.015040832958 -0.029820781173 8 0.000062751206 -0.000039419739 -0.000012269821 9 -0.000008006197 0.000004711174 -0.000000053523 10 -0.001975336500 -0.000306608389 0.000862836916 11 0.000353412381 0.002017296610 -0.001810534167 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000119291068 0.000007394149 -0.000072015279 2 -0.000212557776 0.000118804049 0.000009304762 3 0.000195306518 0.000011195225 -0.000097428179 4 0.000003084801 0.000136112093 -0.000093468951 5 0.000049885684 0.000046711903 -0.000017201601 6 -0.000054899033 0.000082789109 -0.000009071171 7 0.000027713714 -0.000122466304 -0.000055370546 8 0.000087672140 -0.000012473627 -0.000018445228 9 0.000015602413 -0.000032812780 -0.000025715577 10 0.000109416459 -0.000050673376 -0.000077204324 11 0.000068284262 0.000139126980 -0.000078105674 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1561561709 1.3912391792 -0.1148839344 N -1.4986910945 -1.8119634607 0.9674433065 C 0.7615459947 -3.2025760559 0.1555068859 C 3.0298073476 -1.3868889687 0.0619135145 H 0.4429285944 -3.9376118735 -1.7570021204 H 1.1561461556 -4.8324122331 1.3775886238 N 2.0441954324 1.0625058642 -0.7869984713 H 4.5289654413 -2.0899895851 -1.1950986200 H 3.8648699989 -1.2019815690 1.9575062015 H 3.2430105784 2.0058028162 -1.9564124064 H -1.7909327585 -2.0992766415 2.8535993675 0.0001192911 0.0000073941 -0.0000720153 -0.0002125578 0.0001188040 0.0000093048 0.0001953065 0.0000111952 -0.0000974282 0.0000030848 0.0001361121 -0.0000934690 0.0000498857 0.0000467119 -0.0000172016 -0.0000548990 0.0000827891 -0.0000090712 0.0000277137 -0.0001224663 -0.0000553705 0.0000876721 -0.0000124736 -0.0000184452 0.0000156024 -0.0000328128 -0.0000257156 0.0001094165 -0.0000506734 -0.0000772043 0.0000682843 0.0001391270 -0.0000781057 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.398422 1.798367 R(1,7) = 3.286648 1.739219 R(2,3) = 2.775197 1.468571 R(2,11) = 1.930165 1.021400 R(3,4) = 2.906972 1.538304 R(3,5) = 2.073520 1.097260 R(3,6) = 2.074984 1.098034 R(4,7) = 2.773377 1.467608 R(4,8) = 2.078919 1.100117 R(4,9) = 2.079613 1.100484 R(7,10) = 1.922107 1.017135 B(1,2,3) = 1.872382 107.279607 B(1,2,11) = 2.056445 117.825605 B(1,7,4) = 1.951736 111.826249 B(1,7,10) = 2.322183 133.051313 B(2,1,7) = 1.639850 93.956506 B(2,3,4) = 1.909154 109.386445 B(2,3,5) = 1.898988 108.804007 B(2,3,6) = 1.956444 112.095971 B(3,2,11) = 1.912001 109.549560 B(3,4,7) = 1.858956 106.510327 B(3,4,8) = 1.950781 111.771512 B(3,4,9) = 1.917191 109.846951 B(4,3,5) = 1.887687 108.156519 B(4,3,6) = 1.940327 111.172534 B(4,7,10) = 1.980140 113.453682 B(5,3,6) = 1.869215 107.098135 B(7,4,8) = 1.949691 111.709038 B(7,4,9) = 1.921100 110.070943 B(8,4,9) = 1.866747 106.956710 D(1,2,3,4) = 0.532056 30.484580 D(1,2,3,5) = -1.526661 -87.471210 D(1,2,3,6) = 2.692533 154.270799 D(1,7,4,3) = 0.428514 24.552064 D(1,7,4,8) = 2.563108 146.855256 D(1,7,4,9) = -1.648994 -94.480423 D(2,1,7,4) = -0.117053 -6.706661 D(2,1,7,10) = 2.743857 157.211440 D(2,3,4,7) = -0.618684 -35.447986 D(2,3,4,8) = -2.752589 -157.711745 D(2,3,4,9) = 1.461375 83.730617 D(3,2,1,7) = -0.247764 -14.195818 D(3,4,7,10) = -2.490594 -142.700501 D(4,3,2,11) = -1.719277 -98.507292 D(5,3,2,11) = 2.505192 143.536917 D(5,3,4,7) = 1.447089 82.912101 D(5,3,4,8) = -0.686816 -39.351658 D(5,3,4,9) = -2.756037 -157.909296 D(6,3,2,11) = 0.441200 25.278926 D(6,3,4,7) = -2.788618 -159.776039 D(6,3,4,8) = 1.360662 77.960202 D(6,3,4,9) = -0.708559 -40.597436 D(7,1,2,11) = 1.917956 109.890808 D(8,4,7,10) = -0.356000 -20.397309 D(9,4,7,10) = 1.715083 98.267012 Current energy : -312.6841549384 Energy change for the previous step: Projected : -0.0000713388 Actual : -0.0000041065 Energy ratio indicates iffy step: Trust radius decreased to 3.125e-02. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 11 10 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.02973 Projected energy change by RFO approximation: 0.0000011426 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.798367 0.000530 -0.001059 1.797308 2 R(1,7) = 1.739219 0.000092 0.000265 1.739484 3 R(2,3) = 1.468571 -0.001255 -0.000410 1.468161 4 R(2,11) = 1.021400 0.000252 -0.000134 1.021266 5 R(3,4) = 1.538304 0.000358 0.000320 1.538623 6 R(3,5) = 1.097260 0.000181 0.000064 1.097323 7 R(3,6) = 1.098034 0.000301 0.000036 1.098070 8 R(4,7) = 1.467608 0.001109 0.000303 1.467911 9 R(4,8) = 1.100117 -0.000248 -0.000088 1.100029 10 R(4,9) = 1.100484 0.000011 -0.000083 1.100401 11 R(7,10) = 1.017135 0.000049 -0.000028 1.017108 12 B(1,2,3) = 107.279607 0.000006 0.098301 107.377908 13 B(1,2,11) = 117.825605 -0.000002 0.318761 118.144366 14 B(1,7,4) = 111.826249 -0.000004 -0.042707 111.783541 15 B(1,7,10) = 133.051313 -0.000001 -0.058400 132.992913 16 B(2,1,7) = 93.956506 -0.000001 0.005390 93.961897 17 B(2,3,4) = 109.386445 -0.000003 -0.039555 109.346890 18 B(2,3,5) = 108.804007 -0.000000 0.030355 108.834362 19 B(2,3,6) = 112.095971 0.000003 0.030094 112.126065 20 B(3,2,11) = 109.549560 0.000000 0.096377 109.645937 21 B(3,4,7) = 106.510327 0.000003 0.035463 106.545790 22 B(3,4,8) = 111.771512 -0.000003 -0.036986 111.734526 23 B(3,4,9) = 109.846951 0.000002 0.002674 109.849625 24 B(4,3,5) = 108.156519 0.000002 0.010555 108.167074 25 B(4,3,6) = 111.172534 -0.000000 -0.018824 111.153710 26 B(4,7,10) = 113.453682 0.000004 -0.005201 113.448481 27 B(5,3,6) = 107.098135 -0.000001 -0.010943 107.087192 28 B(7,4,8) = 111.709038 -0.000000 0.002792 111.711830 29 B(7,4,9) = 110.070943 -0.000003 -0.018549 110.052394 30 B(8,4,9) = 106.956710 0.000001 0.013726 106.970437 31 D(1,2,3,4) = 30.484580 0.000000 -0.133167 30.351413 32 D(1,2,3,5) = -87.471210 -0.000000 -0.140813 -87.612023 33 D(1,2,3,6) = 154.270799 -0.000000 -0.165057 154.105742 34 D(1,7,4,3) = 24.552064 -0.000000 0.024328 24.576393 35 D(1,7,4,8) = 146.855256 -0.000001 0.003740 146.858995 36 D(1,7,4,9) = -94.480423 -0.000001 0.010535 -94.469889 37 D(2,1,7,4) = -6.706661 0.000000 -0.085768 -6.792429 38 D(2,1,7,10) = 157.211440 -0.000000 -0.579979 156.631461 39 D(2,3,4,7) = -35.447986 0.000000 0.085848 -35.362138 40 D(2,3,4,8) = -157.711745 0.000000 0.081321 -157.630424 41 D(2,3,4,9) = 83.730617 -0.000000 0.085703 83.816320 42 D(3,2,1,7) = -14.195818 -0.000000 0.114011 -14.081807 43 D(3,4,7,10) = -142.700501 0.000000 0.424156 -142.276344 44 D(4,3,2,11) = -98.507292 -0.000001 -0.674596 -99.181888 45 D(5,3,2,11) = 143.536917 -0.000001 -0.682241 142.854676 46 D(5,3,4,7) = 82.912101 -0.000000 0.106107 83.018208 47 D(5,3,4,8) = -39.351658 -0.000000 0.101580 -39.250077 48 D(5,3,4,9) = -157.909296 -0.000000 0.105962 -157.803334 49 D(6,3,2,11) = 25.278926 -0.000001 -0.706485 24.572441 50 D(6,3,4,7) = -159.776039 -0.000000 0.088498 -159.687541 51 D(6,3,4,8) = 77.960202 -0.000000 0.083972 78.044174 52 D(6,3,4,9) = -40.597436 -0.000000 0.088354 -40.509083 53 D(7,1,2,11) = 109.890808 0.000001 0.564587 110.455395 54 D(8,4,7,10) = -20.397309 -0.000000 0.403568 -19.993742 55 D(9,4,7,10) = 98.267012 -0.000000 0.410362 98.677374 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68415494 -4.11e-06 1.52e-04 * 3.97e-05 o 1.23e-02 4.01e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) S -0.6111097813 0.7372916973 -0.0554198223 N -0.7908832363 -0.9577326584 0.5145724180 C 0.4038572227 -1.6942757462 0.0837652197 C 1.6040063859 -0.7328943797 0.0313269820 H 0.2338114776 -2.0847196309 -0.9275488638 H 0.6143315207 -2.5559033166 0.7311108894 N 1.0816440278 0.5638151891 -0.4163834143 H 2.3953127405 -1.1051946902 -0.6359740637 H 2.0484342873 -0.6350608172 1.0332223688 H 1.7117878736 1.0598210957 -1.0420069646 H -0.9516109647 -1.1165680469 1.5105251382 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.611837448283 0.736324332853 -0.058321144643 N -0.791610903290 -0.958700022836 0.511671095685 C 0.403129555733 -1.695243110608 0.080863897425 C 1.603278718919 -0.733861744151 0.028425659716 H 0.233083810660 -2.085686995373 -0.930450186089 H 0.613603853729 -2.556870681056 0.728209567069 N 1.080916360822 0.562847824635 -0.419284736577 H 2.394585073489 -1.106162054649 -0.638875386061 H 2.047706620380 -0.636028181595 1.030321046529 H 1.711060206638 1.058853731254 -1.044908286941 H -0.952338631705 -1.117535411328 1.507623815884 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 03:12:14 2018 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry FE line 480 (ECP: line 1874) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs atoms 2, 7 entry N line 142 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 3-4 entry C line 123 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs atoms 5-6, 8-11 entry H line 46 file /home/lis1331/psi4/share/psi4/basis/6-31pgss.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith UKS Reference 4 Threads, 1430 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- FE -0.611837448283 0.736324332853 -0.058321144643 55.934937475000 N -0.791610903290 -0.958700022836 0.511671095685 14.003074004780 C 0.403129555733 -1.695243110608 0.080863897425 12.000000000000 C 1.603278718919 -0.733861744151 0.028425659716 12.000000000000 H 0.233083810660 -2.085686995373 -0.930450186089 1.007825032070 H 0.613603853729 -2.556870681056 0.728209567069 1.007825032070 N 1.080916360822 0.562847824635 -0.419284736577 14.003074004780 H 2.394585073489 -1.106162054649 -0.638875386061 1.007825032070 H 2.047706620380 -0.636028181595 1.030321046529 1.007825032070 H 1.711060206638 1.058853731254 -1.044908286941 1.007825032070 H -0.952338631705 -1.117535411328 1.507623815884 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.21385 B = 0.12348 C = 0.08282 [cm^-1] Rotational constants: A = 6411.20316 B = 3701.91060 C = 2482.91231 [MHz] Nuclear repulsion = 239.949398065107204 Charge = 0 Multiplicity = 1 Electrons = 48 Nalpha = 24 Nbeta = 24 ==> 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 = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1927 Max Points = 256 Max Functions = 130 => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry FE line 1983 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 2, 7 entry N line 252 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 3-4 entry C line 194 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs atoms 5-6, 8-11 entry H line 116 file /home/lis1331/psi4/share/psi4/basis/heavy-aug-cc-pvdz-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 130 130 0 0 0 0 ------------------------------------------------------- Total 130 130 24 24 24 0 ------------------------------------------------------- ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4909082216E-04. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter 0: -312.68441882532943 -3.12684e+02 1.17756e-04 @DF-UKS iter 1: -312.68415246556208 2.66360e-04 2.97516e-05 @DF-UKS iter 2: -312.68414420036908 8.26519e-06 6.58205e-05 DIIS @DF-UKS iter 3: -312.68415166251873 -7.46215e-06 4.65898e-05 DIIS @DF-UKS iter 4: -312.68415332264368 -1.66012e-06 3.55265e-05 DIIS @DF-UKS iter 5: -312.68415545210314 -2.12946e-06 4.48842e-06 DIIS @DF-UKS iter 6: -312.68415552236473 -7.02616e-08 2.52809e-06 DIIS @DF-UKS iter 7: -312.68415556195816 -3.95934e-08 1.09282e-06 DIIS @DF-UKS iter 8: -312.68415558203952 -2.00814e-08 5.08011e-07 DIIS @DF-UKS iter 9: -312.68415558639555 -4.35602e-09 2.26294e-07 DIIS @DF-UKS iter 10: -312.68415558769362 -1.29808e-09 1.19997e-07 DIIS @DF-UKS iter 11: -312.68415558898067 -1.28705e-09 1.55589e-07 DIIS @DF-UKS iter 12: -312.68415558796625 1.01443e-09 1.07876e-07 DIIS @DF-UKS iter 13: -312.68415558761245 3.53793e-10 7.12170e-08 DIIS @DF-UKS iter 14: -312.68415558767606 -6.36078e-11 3.90085e-08 DIIS @DF-UKS iter 15: -312.68415558771113 -3.50724e-11 2.68296e-08 DIIS @DF-UKS iter 16: -312.68415558771744 -6.30962e-12 2.92139e-08 DIIS @DF-UKS iter 17: -312.68415558772949 -1.20508e-11 2.11993e-08 DIIS @DF-UKS iter 18: -312.68415558770641 2.30784e-11 3.40054e-08 DIIS @DF-UKS iter 19: -312.68415558768783 1.85878e-11 2.90759e-08 DIIS @DF-UKS iter 20: -312.68415558765696 3.08660e-11 2.42107e-08 DIIS @DF-UKS iter 21: -312.68415558764900 7.95808e-12 2.37860e-08 DIIS @DF-UKS iter 22: -312.68415558757658 7.24185e-11 1.18453e-08 DIIS @DF-UKS iter 23: -312.68415558758136 -4.77485e-12 1.31172e-08 DIIS @DF-UKS iter 24: -312.68415558757806 3.29692e-12 1.19365e-08 DIIS @DF-UKS iter 25: -312.68415558757152 6.53699e-12 7.86183e-09 DIIS ==> Post-Iterations <== @Spin Contamination Metric: 7.450040584E-12 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 7.450040584E-12 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.184751 2A -14.156781 3A -10.083991 4A -10.076252 5A -3.374818 6A -2.176890 7A -2.147898 8A -2.140630 9A -0.843939 10A -0.792496 11A -0.650203 12A -0.544227 13A -0.459103 14A -0.421530 15A -0.382825 16A -0.362261 17A -0.337570 18A -0.308864 19A -0.281913 20A -0.221089 21A -0.200030 22A -0.152848 23A -0.134557 24A -0.124512 Alpha Virtual: 25A -0.093491 26A -0.057904 27A -0.037900 28A 0.010647 29A 0.014367 30A 0.020444 31A 0.044461 32A 0.054598 33A 0.055423 34A 0.059173 35A 0.084221 36A 0.090253 37A 0.093968 38A 0.105967 39A 0.125829 40A 0.141967 41A 0.147547 42A 0.160180 43A 0.168859 44A 0.186039 45A 0.193084 46A 0.194451 47A 0.205237 48A 0.221925 49A 0.234553 50A 0.244193 51A 0.262170 52A 0.263073 53A 0.271364 54A 0.285975 55A 0.299355 56A 0.305416 57A 0.341881 58A 0.355427 59A 0.614514 60A 0.635975 61A 0.649581 62A 0.665725 63A 0.679896 64A 0.683109 65A 0.703697 66A 0.734189 67A 0.764351 68A 0.772589 69A 0.861566 70A 0.900906 71A 0.914506 72A 0.932478 73A 0.961384 74A 0.986638 75A 1.015525 76A 1.025315 77A 1.044685 78A 1.048200 79A 1.071413 80A 1.102955 81A 1.142145 82A 1.175569 83A 1.316962 84A 1.328903 85A 1.373968 86A 1.421574 87A 1.510193 88A 1.547640 89A 1.628308 90A 1.661552 91A 1.671873 92A 1.706945 93A 1.809244 94A 1.858026 95A 1.885133 96A 1.964852 97A 1.983643 98A 2.011042 99A 2.066809 100A 2.117620 101A 2.200783 102A 2.266634 103A 2.278023 104A 2.325271 105A 2.443679 106A 2.482659 107A 2.515484 108A 2.560678 109A 2.614370 110A 2.632627 111A 2.663590 112A 2.677388 113A 2.795584 114A 2.806121 115A 2.878879 116A 2.942951 117A 2.964251 118A 3.031220 119A 3.361598 120A 3.399389 121A 3.472805 122A 3.529328 123A 3.566495 124A 3.588089 125A 4.157714 126A 4.249610 127A 4.472882 128A 4.755238 129A 5.431187 130A 37.605614 Beta Occupied: 1A -14.184751 2A -14.156781 3A -10.083991 4A -10.076252 5A -3.374818 6A -2.176890 7A -2.147898 8A -2.140630 9A -0.843939 10A -0.792496 11A -0.650203 12A -0.544227 13A -0.459103 14A -0.421530 15A -0.382825 16A -0.362261 17A -0.337570 18A -0.308864 19A -0.281913 20A -0.221089 21A -0.200030 22A -0.152848 23A -0.134557 24A -0.124512 Beta Virtual: 25A -0.093491 26A -0.057904 27A -0.037900 28A 0.010647 29A 0.014367 30A 0.020444 31A 0.044461 32A 0.054598 33A 0.055423 34A 0.059173 35A 0.084221 36A 0.090253 37A 0.093968 38A 0.105967 39A 0.125829 40A 0.141967 41A 0.147547 42A 0.160180 43A 0.168859 44A 0.186039 45A 0.193084 46A 0.194451 47A 0.205237 48A 0.221925 49A 0.234553 50A 0.244193 51A 0.262170 52A 0.263073 53A 0.271364 54A 0.285975 55A 0.299355 56A 0.305416 57A 0.341881 58A 0.355427 59A 0.614514 60A 0.635975 61A 0.649581 62A 0.665725 63A 0.679896 64A 0.683109 65A 0.703697 66A 0.734189 67A 0.764351 68A 0.772589 69A 0.861566 70A 0.900906 71A 0.914506 72A 0.932478 73A 0.961384 74A 0.986638 75A 1.015525 76A 1.025315 77A 1.044685 78A 1.048200 79A 1.071413 80A 1.102955 81A 1.142145 82A 1.175569 83A 1.316962 84A 1.328903 85A 1.373968 86A 1.421574 87A 1.510193 88A 1.547640 89A 1.628308 90A 1.661552 91A 1.671873 92A 1.706945 93A 1.809244 94A 1.858026 95A 1.885133 96A 1.964852 97A 1.983643 98A 2.011042 99A 2.066809 100A 2.117620 101A 2.200783 102A 2.266634 103A 2.278023 104A 2.325271 105A 2.443679 106A 2.482659 107A 2.515484 108A 2.560678 109A 2.614370 110A 2.632627 111A 2.663590 112A 2.677388 113A 2.795584 114A 2.806121 115A 2.878879 116A 2.942951 117A 2.964251 118A 3.031220 119A 3.361598 120A 3.399389 121A 3.472805 122A 3.529328 123A 3.566495 124A 3.588089 125A 4.157714 126A 4.249610 127A 4.472882 128A 4.755238 129A 5.431187 130A 37.605614 Final Occupation by Irrep: A DOCC [ 24 ] SOCC [ 0 ] Energy converged. @DF-UKS Final Energy: -312.68415558757152 => Energetics <= Nuclear Repulsion Energy = 239.9493980651072036 One-Electron Energy = -950.1469586085114543 Two-Electron Energy = 437.6189189849433774 DFT Exchange-Correlation Energy = -40.1055140291106085 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -312.6841555875715244 UHF NO Occupations: HONO-2 : 22 A 2.0000000 HONO-1 : 23 A 2.0000000 HONO-0 : 24 A 2.0000000 LUNO+0 : 25 A 0.0000000 LUNO+1 : 26 A 0.0000000 LUNO+2 : 27 A 0.0000000 LUNO+3 : 28 A 0.0000000 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 19.5055 Y: -22.6915 Z: 1.9298 Electronic Dipole Moment: [e a0] X: -19.2400 Y: 23.0634 Z: -1.8689 Dipole Moment: [e a0] X: 0.2655 Y: 0.3719 Z: 0.0609 Total: 0.4610 Dipole Moment: [D] X: 0.6749 Y: 0.9452 Z: 0.1549 Total: 1.1718 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:14:17 2018 Module time: user time = 258.36 seconds = 4.31 minutes system time = 1.97 seconds = 0.03 minutes total time = 123 seconds = 2.05 minutes Total time: user time = 13242.97 seconds = 220.72 minutes system time = 48.89 seconds = 0.81 minutes total time = 4531 seconds = 75.52 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 03:14:17 2018 ------------------------------------------------------------ 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 ------------ ----------------- ----------------- ----------------- ----------------- FE -0.611837448283 0.736324332853 -0.058321144643 55.934937475000 N -0.791610903290 -0.958700022836 0.511671095685 14.003074004780 C 0.403129555733 -1.695243110608 0.080863897425 12.000000000000 C 1.603278718919 -0.733861744151 0.028425659716 12.000000000000 H 0.233083810660 -2.085686995373 -0.930450186089 1.007825032070 H 0.613603853729 -2.556870681056 0.728209567069 1.007825032070 N 1.080916360822 0.562847824635 -0.419284736577 14.003074004780 H 2.394585073489 -1.106162054649 -0.638875386061 1.007825032070 H 2.047706620380 -0.636028181595 1.030321046529 1.007825032070 H 1.711060206638 1.058853731254 -1.044908286941 1.007825032070 H -0.952338631705 -1.117535411328 1.507623815884 1.007825032070 Nuclear repulsion = 239.949398065107204 ==> Basis Set <== Basis Set: MYBAS Blend: 6-31+G** + LANL2DZ Number of shells: 58 Number of basis function: 130 Number of Cartesian functions: 130 Spherical Harmonics?: false Max angular momentum: 2 Core potential: MYBAS Number of shells: 3 Number of ECP primitives: 13 Number of ECP core electrons: 10 Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: No wK tasked: No OpenMP threads: 4 Integrals threads: 4 Memory (MB): 1072 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (MYBAS AUX) Blend: DEF2-QZVPP-JKFIT + HEAVY-AUG-CC-PVDZ-JKFIT Number of shells: 224 Number of basis function: 931 Number of Cartesian functions: 931 Spherical Harmonics?: false Max angular momentum: 6 ==> DFT Potential <== => Composite Functional: M06-L <= M06-L Meta-GGA XC Functional Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101, 2006 Deriv = 1 GGA = TRUE Meta = TRUE Exchange Hybrid = FALSE MP2 Hybrid = FALSE => Exchange Functionals <= 1.0000 XC_MGGA_X_M06_L => Correlation Functionals <= 1.0000 XC_MGGA_C_M06_L => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = FLAT Nuclear Scheme = TREUTLER BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 249150 Total Blocks = 1927 Max Points = 256 Max Functions = 130 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.129925672906 -0.107243825896 0.003182012940 2 0.009758981723 0.105205387111 -0.035537877084 3 0.004337561380 -0.008244098524 0.000997038365 4 0.004580932771 -0.002809602430 0.000076540891 5 0.000044523018 -0.000049471650 -0.000041081902 6 -0.000052589604 0.000114101452 -0.000024463959 7 -0.149944785676 0.014982591792 0.030069390587 8 -0.000024451078 0.000016289590 0.000000710773 9 0.000039237725 0.000007471104 -0.000039960770 10 0.002056330366 0.000267016456 -0.000935741790 11 -0.000316036954 -0.001921812611 0.001727154194 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 03:14:26 2018 Module time: user time = 22.39 seconds = 0.37 minutes system time = 0.30 seconds = 0.00 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 13265.36 seconds = 221.09 minutes system time = 49.19 seconds = 0.82 minutes total time = 4540 seconds = 75.67 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.129800341727 0.107274605109 -0.003287646237 2 -0.009776908942 -0.105112779988 0.035492449314 3 -0.004314068862 0.008248303578 -0.001043195338 4 -0.004525946825 0.002824501883 -0.000086320036 5 -0.000028791907 0.000085021920 0.000022581218 6 0.000024422588 -0.000063542977 0.000015176946 7 0.149984799345 -0.014931709904 -0.030180028735 8 0.000062750603 -0.000039451863 -0.000012463285 9 -0.000009049243 0.000005254132 -0.000000448974 10 -0.001974504739 -0.000304616417 0.000875138147 11 0.000357639657 0.002014414367 -0.001795243005 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000125331179 0.000030779213 -0.000105633297 2 -0.000017927218 0.000092607122 -0.000045427770 3 0.000023492518 0.000004205054 -0.000046156972 4 0.000054985946 0.000014899453 -0.000009779145 5 0.000015731111 0.000035550270 -0.000018500683 6 -0.000028167015 0.000050558475 -0.000009287013 7 0.000040013669 0.000050881888 -0.000110638149 8 0.000038299525 -0.000023162272 -0.000011752512 9 0.000030188482 0.000012725236 -0.000040409744 10 0.000081825627 -0.000037599961 -0.000060603642 11 0.000041602703 0.000092601756 -0.000068088811 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- S -1.1562052151 1.3914513341 -0.1102109911 N -1.4959278110 -1.8116804868 0.9669182410 C 0.7618044564 -3.2035452077 0.1528106202 C 3.0297576934 -1.3867977158 0.0537167120 H 0.4404645682 -3.9413772202 -1.7582960320 H 1.1595432376 -4.8317853444 1.3761166491 N 2.0426358945 1.0636282430 -0.7923333238 H 4.5251099908 -2.0903433419 -1.2072995127 H 3.8696047130 -1.2019190760 1.9470246069 H 3.2334351874 2.0009435669 -1.9745904963 H -1.7996591997 -2.1118358712 2.8489961234 0.0001253312 0.0000307792 -0.0001056333 -0.0000179272 0.0000926071 -0.0000454278 0.0000234925 0.0000042051 -0.0000461570 0.0000549859 0.0000148995 -0.0000097791 0.0000157311 0.0000355503 -0.0000185007 -0.0000281670 0.0000505585 -0.0000092870 0.0000400137 0.0000508819 -0.0001106381 0.0000382995 -0.0000231623 -0.0000117525 0.0000301885 0.0000127252 -0.0000404097 0.0000818256 -0.0000376000 -0.0000606036 0.0000416027 0.0000926018 -0.0000680888 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.396421 1.797308 R(1,7) = 3.287148 1.739484 R(2,3) = 2.774421 1.468161 R(2,11) = 1.929913 1.021266 R(3,4) = 2.907577 1.538623 R(3,5) = 2.073640 1.097323 R(3,6) = 2.075052 1.098070 R(4,7) = 2.773950 1.467911 R(4,8) = 2.078754 1.100029 R(4,9) = 2.079456 1.100401 R(7,10) = 1.922055 1.017108 B(1,2,3) = 1.874098 107.377908 B(1,2,11) = 2.062008 118.144366 B(1,7,4) = 1.950991 111.783541 B(1,7,10) = 2.321164 132.992913 B(2,1,7) = 1.639944 93.961897 B(2,3,4) = 1.908463 109.346890 B(2,3,5) = 1.899518 108.834362 B(2,3,6) = 1.956969 112.126065 B(3,2,11) = 1.913683 109.645937 B(3,4,7) = 1.859575 106.545790 B(3,4,8) = 1.950135 111.734526 B(3,4,9) = 1.917238 109.849625 B(4,3,5) = 1.887872 108.167074 B(4,3,6) = 1.939998 111.153710 B(4,7,10) = 1.980050 113.448481 B(5,3,6) = 1.869024 107.087192 B(7,4,8) = 1.949739 111.711830 B(7,4,9) = 1.920777 110.052394 B(8,4,9) = 1.866986 106.970437 D(1,2,3,4) = 0.529732 30.351413 D(1,2,3,5) = -1.529118 -87.612023 D(1,2,3,6) = 2.689653 154.105742 D(1,7,4,3) = 0.428939 24.576393 D(1,7,4,8) = 2.563173 146.858995 D(1,7,4,9) = -1.648811 -94.469889 D(2,1,7,4) = -0.118550 -6.792429 D(2,1,7,10) = 2.733735 156.631461 D(2,3,4,7) = -0.617186 -35.362138 D(2,3,4,8) = -2.751170 -157.630424 D(2,3,4,9) = 1.462871 83.816320 D(3,2,1,7) = -0.245774 -14.081807 D(3,4,7,10) = -2.483191 -142.276344 D(4,3,2,11) = -1.731051 -99.181888 D(5,3,2,11) = 2.493284 142.854676 D(5,3,4,7) = 1.448941 83.018208 D(5,3,4,8) = -0.685043 -39.250077 D(5,3,4,9) = -2.754188 -157.803334 D(6,3,2,11) = 0.428870 24.572441 D(6,3,4,7) = -2.787073 -159.687541 D(6,3,4,8) = 1.362128 78.044174 D(6,3,4,9) = -0.707017 -40.509083 D(7,1,2,11) = 1.927810 110.455395 D(8,4,7,10) = -0.348957 -19.993742 D(9,4,7,10) = 1.722245 98.677374 Current energy : -312.6841555876 Energy change for the previous step: Projected : 0.0000011426 Actual : -0.0000006492 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 12 11 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.01223 Projected energy change by RFO approximation: -0.0000000929 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 1.797308 0.000080 -0.000404 1.796905 2 R(1,7) = 1.739484 0.000333 0.000183 1.739667 3 R(2,3) = 1.468161 -0.000015 -0.000084 1.468077 4 R(2,11) = 1.021266 0.000095 -0.000036 1.021229 5 R(3,4) = 1.538623 -0.000152 0.000047 1.538671 6 R(3,5) = 1.097323 0.000090 0.000032 1.097355 7 R(3,6) = 1.098070 0.000053 0.000011 1.098082 8 R(4,7) = 1.467911 -0.000152 0.000016 1.467927 9 R(4,8) = 1.100029 0.000048 -0.000009 1.100020 10 R(4,9) = 1.100401 0.000040 -0.000019 1.100382 11 R(7,10) = 1.017108 0.000217 0.000025 1.017132 12 B(1,2,3) = 107.377908 0.000001 0.039822 107.417730 13 B(1,2,11) = 118.144366 -0.000001 0.101758 118.246124 14 B(1,7,4) = 111.783541 0.000001 -0.008317 111.775225 15 B(1,7,10) = 132.992913 -0.000001 -0.026609 132.966304 16 B(2,1,7) = 93.961897 -0.000002 -0.001746 93.960150 17 B(2,3,4) = 109.346890 0.000000 -0.005181 109.341709 18 B(2,3,5) = 108.834362 -0.000000 0.016946 108.851308 19 B(2,3,6) = 112.126065 0.000001 0.008167 112.134231 20 B(3,2,11) = 109.645937 0.000002 0.046033 109.691969 21 B(3,4,7) = 106.545790 0.000001 0.015983 106.561774 22 B(3,4,8) = 111.734526 -0.000000 -0.010056 111.724471 23 B(3,4,9) = 109.849625 -0.000000 -0.009269 109.840356 24 B(4,3,5) = 108.167074 0.000000 0.001710 108.168784 25 B(4,3,6) = 111.153710 -0.000001 -0.013333 111.140377 26 B(4,7,10) = 113.448481 0.000000 -0.006896 113.441585 27 B(5,3,6) = 107.087192 -0.000000 -0.007750 107.079442 28 B(7,4,8) = 111.711830 0.000000 0.002838 111.714668 29 B(7,4,9) = 110.052394 -0.000001 -0.004333 110.048061 30 B(8,4,9) = 106.970437 0.000000 0.004254 106.974691 31 D(1,2,3,4) = 30.351413 -0.000000 -0.078996 30.272417 32 D(1,2,3,5) = -87.612023 -0.000000 -0.087895 -87.699918 33 D(1,2,3,6) = 154.105742 -0.000000 -0.094188 154.011554 34 D(1,7,4,3) = 24.576393 -0.000000 -0.005327 24.571066 35 D(1,7,4,8) = 146.858995 -0.000000 -0.005492 146.853503 36 D(1,7,4,9) = -94.469889 -0.000000 -0.001211 -94.471100 37 D(2,1,7,4) = -6.792429 0.000000 -0.033940 -6.826369 38 D(2,1,7,10) = 156.631461 0.000000 -0.224371 156.407091 39 D(2,3,4,7) = -35.362138 0.000000 0.061134 -35.301004 40 D(2,3,4,8) = -157.630424 0.000000 0.053164 -157.577260 41 D(2,3,4,9) = 83.816320 0.000000 0.060200 83.876520 42 D(3,2,1,7) = -14.081807 -0.000000 0.062304 -14.019502 43 D(3,4,7,10) = -142.276344 -0.000000 0.149232 -142.127112 44 D(4,3,2,11) = -99.181888 -0.000000 -0.269750 -99.451638 45 D(5,3,2,11) = 142.854676 -0.000000 -0.278648 142.576028 46 D(5,3,4,7) = 83.018208 0.000000 0.079539 83.097747 47 D(5,3,4,8) = -39.250077 0.000000 0.071569 -39.178509 48 D(5,3,4,9) = -157.803334 0.000000 0.078605 -157.724729 49 D(6,3,2,11) = 24.572441 -0.000000 -0.284942 24.287499 50 D(6,3,4,7) = -159.687541 0.000000 0.063582 -159.623958 51 D(6,3,4,8) = 78.044174 -0.000000 0.055612 78.099786 52 D(6,3,4,9) = -40.509083 -0.000000 0.062648 -40.446435 53 D(7,1,2,11) = 110.455395 0.000000 0.235908 110.691303 54 D(8,4,7,10) = -19.993742 0.000000 0.149067 -19.844675 55 D(9,4,7,10) = 98.677374 0.000000 0.153348 98.830722 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> 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 -312.68415559 -6.49e-07 * 4.04e-05 * 1.11e-05 o 4.97e-03 1.65e-03 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 13 steps) **** ==> Optimization Summary <== Measures of convergence in internal coordinates in au. --------------------------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------------------------- ~ 1 -312.650216263923 -312.650216263923 0.03219008 0.00814194 0.16785252 0.05492020 ~ 2 -312.665540154015 -0.015323890092 0.02187811 0.00419778 0.22357382 0.06685991 ~ 3 -312.673965158794 -0.008425004779 0.00952913 0.00294576 0.17783788 0.06570095 ~ 4 -312.678783785165 -0.004818626372 0.00499451 0.00208343 0.25998996 0.06806001 ~ 5 -312.681898328980 -0.003114543815 0.01295228 0.00197386 0.24635970 0.06456117 ~ 6 -312.683231249434 -0.001332920454 0.00416050 0.00105510 0.13093215 0.03645176 ~ 7 -312.683776791758 -0.000545542324 0.00386470 0.00067172 0.08198183 0.02806624 ~ 8 -312.683946623753 -0.000169831995 0.00126615 0.00036827 0.07454504 0.02443636 ~ 9 -312.684067275712 -0.000120651959 0.00161298 0.00040021 0.04988633 0.01683208 ~ 10 -312.684130672878 -0.000063397166 0.00059746 0.00017919 0.03800540 0.01297349 ~ 11 -312.684150831856 -0.000020158978 0.00025229 0.00007412 0.02552001 0.00862253 ~ 12 -312.684154938373 -0.000004106517 0.00015239 0.00003966 0.01233049 0.00400793 ~ 13 -312.684155587572 -0.000000649199 0.00004043 0.00001109 0.00497317 0.00164883 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -312.6841555875715 Final (previous) structure: Cartesian Geometry (in Angstrom) S -0.6118374483 0.7363243329 -0.0583211446 N -0.7916109033 -0.9587000228 0.5116710957 C 0.4031295557 -1.6952431106 0.0808638974 C 1.6032787189 -0.7338617442 0.0284256597 H 0.2330838107 -2.0856869954 -0.9304501861 H 0.6136038537 -2.5568706811 0.7282095671 N 1.0809163608 0.5628478246 -0.4192847366 H 2.3945850735 -1.1061620546 -0.6388753861 H 2.0477066204 -0.6360281816 1.0303210465 H 1.7110602066 1.0588537313 -1.0449082869 H -0.9523386317 -1.1175354113 1.5076238159 Saving final (previous) structure. Removing binary optimization data file. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: FE -0.611837448283 0.736324332853 -0.058321144643 N -0.791610903290 -0.958700022836 0.511671095685 C 0.403129555733 -1.695243110608 0.080863897425 C 1.603278718919 -0.733861744151 0.028425659716 H 0.233083810660 -2.085686995373 -0.930450186089 H 0.613603853729 -2.556870681056 0.728209567069 N 1.080916360822 0.562847824635 -0.419284736577 H 2.394585073489 -1.106162054649 -0.638875386061 H 2.047706620380 -0.636028181595 1.030321046529 H 1.711060206638 1.058853731254 -1.044908286941 H -0.952338631705 -1.117535411328 1.507623815884 Removing binary optimization data file. Cleaning optimization helper files. Psi4 stopped on: Monday, 09 July 2018 03:17AM Psi4 wall time for execution: 1:18:26.91 *** Psi4 exiting successfully. 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